Prof. R. R. Hirwani - Academia.edu (original) (raw)

Papers by Prof. R. R. Hirwani

Indian Journal of Natural Products and Resources, 2019

Medicinal plants or herbs belonging to different traditional medicinal systems have been used as ... more Medicinal plants or herbs belonging to different traditional medicinal systems have been used as therapeutic agents for curing a number of diseases and infections. Hence, the application of such traditionally known medicinal plants and its phytoconstituents have increased considerably even in modern medicines. Bixa orellana L. — an Indian medicinal plant which belongs to the family Bixaceae is an Ayurvedic herb used since ancient times. This review aims to highlight the ethnopharmacology, pharmacological and cosmeceutical uses of B. orellana not only from scientific literature but also from patent documents. The prior art review of the phytoconstituents shows that B. orellana contains a wide variety of biologically active compounds such as bixin, norbixin, β-carotene, lutein, tocotrienol, tocopherols, sesquiterpenes, monoterpenes, etc. Pharmacological review revealed that this plant is useful as anti-inflammatory, anti-asthma, anti-bacterial, anti-diabetic, anti-convulsant, hepatopr...

World Patent Information, 2017

In the current information technology era, Bioinformatics is growing rapidly due to availability ... more In the current information technology era, Bioinformatics is growing rapidly due to availability of vast database systems and the ever increasing amount of biological data. It is a flexible and creative means of storing, managing, and querying of complex biological datasets. With these rapid advancements in today's technology-driven age, it is also imperative that protection in the form of Intellectual Property Rights (IPR) is sought for such research and development activity. In addition, there is a need to formulate an aggressive strategy to protect one's IP. In fact, various companies', universities', institutions' and researchers' are into the process to protect their core invention. This landscape will give an outline of the latest technological growth, geographical distribution, and top competitors playing an important role in this field.

International Journal of Biological Macromolecules, 2018

Identification of distant kazal type thrombin inhibitor protein using phylogenetic tree construct... more Identification of distant kazal type thrombin inhibitor protein using phylogenetic tree construction. The 3D structure of this particular protein was created using homology modelling, its DOPE value is 5904.29. The protein model was aligned with known protein (Rhodniin) interacting with thrombin. To analyze the interaction molecular dynamics, along with MM/GBSA studies to identify binding energies was performed. ∆Gbinding calculated for rhodniin and kazal model are-220.32 kcal/Mol and-90.70 kcal/Mol, respectively.

Understanding Patent Mining using Analysis of the Samsung Patent Portfolio as a Case Study

ABSTRACT

Structure Based Docking of Small Hirudin like Peptides with Thrombin

Journal of Pharmaceutical Sciences & Emerging Drugs, 2016

Hirudin variant like small peptide or peptidomemitic compounds are known to inhibit thrombin. The... more Hirudin variant like small peptide or peptidomemitic compounds are known to inhibit thrombin. These 10 to 20 amino acid long molecules are reported to primarily bind at exosite 1 of thrombin. To know more about their interaction with thrombin, initially we docked 5 different hirudin variant peptides having 10 to 13 aa sequences. It helped to identify single best docking peptide (12 aa sequence) i.e. GDFEEIPEEYLQ (pdb: 1FPH _I chain) with docking score -3.42 kcal/Mol, amongst the set of peptides. This peptide was further truncated to form a series of peptides having 7 to 12 aa sequence range. The truncated peptides were further docked at thrombin exosite 1 binding site. Amongst these the best docking 7 aa peptide i.e. GDFEEIP, with docking score -4.43 kcal/Mol was identified. This experiment helped to predict the best possible peptide sequence, much needed for strong thrombin docking and can be competent peptide based antithrombin lead.

Therapeutic and cosmetic applications of Evodiamine and its derivatives-A Patent Review

Fitoterapia, 2015

Evodiamine, ((+)-(S)-8,13,13b,14-tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinaz... more Evodiamine, ((+)-(S)-8,13,13b,14-tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one) indoloquinazoline alkaloid, is the major component isolated from the fruits of Evodia rutaecarpa, family Rutaceae. Broad spectrum of pharmacological activities of Evodiamine suggests its imperative role in treating a variety of diseases influencing the function of diverse targets. A comprehensive search was carried out to collect patent information regarding Evodiamine and its derivatives using different patent databases covering priority years to till date. The patents claiming therapeutic as well as cosmetic applications of Evodiamine and its derivatives were analyzed in detail and were classified technically based on the its application such as treatment of metabolic disorders, cancer, neurological disorders, and cardiovascular disorders, etc. The analysis revealed that the use and the mode of actions of Evodiamine and its derivatives in weight management treatments are currently well established. For example the fat reducing property of this alkaloid is primarily due to its mode of actions such as prevention of muscle protein catabolism, enhancement of thermogenesis and lipid oxidation. Apart from its use for treating obesity, Evodiamine and its derivatives are also experimentally explored for their anti-cancer, anti-diabetic and anti-inflammatory properties. The possible mechanisms related to its anti-cancer activity as illustrated by different experimental studies include its potential action as modulator of specific receptors such as topoisomerase I, NF-kappa B and B-cell lymphoma 2 (Bcl2). The analysis hence highlights that, clinical studies pertaining to the anti-cancer, anti-diabetes as well as anti-inflammatory activities of the Evodiamine and its derivatives would possess important market potential for the development of Evodiamine based therapeutics.

Journal of Intellectual Property Rights, 2005

The availability and ready access to computerized patent databases makes it possible to discover ... more The availability and ready access to computerized patent databases makes it possible to discover trends and relationships in research. Not all research gets published in papers and a lot of information is made available to the public through patents, a detailed analysis of patents granted on a particular area of research can provide some missing information. By analysing the patents and studying the prior art, the research gaps can be identified and the research work to be taken up can be focused. The main aim of the work presented in this paper is the application of patent analysis in research planning. For this purpose, tea, which has gained importance over the years for its medicinal properties, has been taken as a case study. Studying the synthesis and accumulation of catechins is the focus of research not only in India but also worldwide. Hence, a complete analysis of the patents granted on the work related to research on the steps of metabolic pathway of catechin was done and the results are presented in this paper. The analysis has been done using various criteria, like the patenting trend over the years, a comparison of the assignees playing a major role, a comparison of the technology used in different patents and the patenting activity across the groups.

Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. An... more Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. Anti-thrombin agents/inhibitors interact mainly at the active site or the exosites I/II of thrombin, leading some structural and conformational changes to form the thrombin-inhibitor complex. Study of such conformational modifications helps to illustrate dynamic molecular interactions between them. Hirudin, a serine protease inhibitor’s N- terminal binds effectively to the active site and its C- terminal to exosite-I of thrombin. Here, we elucidate the insights of thrombin- hirudin complex interaction by molecular dynamics (MD) simulation study. The 3-dimensional crystal complex of thrombin-hirudin was neutralized and kept in water cube for 1000 picoseconds (ps) at specific equilibrium. At every frame the movement, interaction and stability of the complex is studied and visualized. Results were analyzed based on change in energy of the system and parameters such as Root Mean Square Deviati...

Implementation of Dice coefficient to identify target for IP asset licensing

International Journal of Intellectual Property Management, 2015

Xylose utilization in ethanol production: a patent landscape

Biofuels, Bioproducts and Biorefining, 2016

Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. An... more Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. Anti-thrombin agents/inhibitors interact mainly at the active site or the exosites I/II of thrombin, leading some structural and conformational changes to form the thrombin-inhibitor complex. Study of such conformational modifications helps to illustrate dynamic molecular interactions between them. Hirudin, a serine protease inhibitor's N-terminal binds effectively to the active site and its C-terminal to exosite-I of thrombin. Here, we elucidate the insights of thrombinhirudin complex interaction by molecular dynamics (MD) simulation study. The 3-dimensional crystal complex of thrombin-hirudin was neutralized and kept in water cube for 1000 picoseconds (ps) at specific equilibrium. At every frame the movement, interaction and stability of the complex is studied and visualized. Results were analyzed based on change in energy of the system and parameters such as Root Mean Square Deviation (RMSD= 0.45 Å fluctuation), radius of gyration (18.04 Å) and hydrodynamic radius (19.06 Å) etc. It was seen that thrombin-hirudin complex interaction was stable throughout the experiment, similar as in the natural environment. It depicts the stability of drug (hirudin)-target (thrombin) complex and this study would provide valuable insights for thrombin inhibitor design in future.

Current Science, Nov 25, 2013

Thrombin regulates blood coagulation and has a central role in haemostasis. Antithrombotic compou... more Thrombin regulates blood coagulation and has a central role in haemostasis. Antithrombotic compounds such as biphenyl derivatives are known to target thrombin and can significantly treat thrombosis-related disorders. In this communication we describe in silico methods such as generation of common pharmacophore hypothesis and 3D-QSAR model, based on the structural features of biphenyl derivatives. The best pharmacophore hypothesis generated consists of three features, namely two aromatic rings (R), two hydrogen donors (D) and one positive ionizable group (P). To validate common pharmacophore and 3D-QSAR models, biphenyl derivatives were docked against the available 3D structure of thrombin (PDB: 2C8W), which gave the best scoring and interactions with compound 4. The statistically validated 3D-QSAR illustrates good predictability values and root mean square error. Our finding helps identify the structure-activity relationship of biphenyl derivatives against thrombin.

Comprehensive technology mapping of "Lab-On-Chip" technology and different FTO studies related to it

Identification of new novel scaffold for Aurora A inhibition by pharmacophore modeling and virtual screening

Molecular diversity, 2014

Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are inv... more Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are involved in diverse cell cycle events and play a major role in regulation of cell division. Abnormal expression of Aurora kinases may lead to cancer; hence, these are considered as a potential target in cancer treatment. In this research article, we identified three novel Aurora A inhibitors using modern computational tools. A four-point common 3D pharmacophore hypothesis of Aurora A (AurA) inhibitors was developed using a diverse set of 55 thienopyrimidine derivatives. A three-dimensional quantitative structure-activity relationship (3D-QSAR) study was carried out using atom-based alignment of diverse set of 55 molecules to evaluate the structure- activity relationships. Docking and 3D-QSAR studies were performed with the 3D structure of AurA to evaluate the generated pharmacophore. The pharmacophore model and 3D-QSAR results complemented the results of our docking study. The pharmacophore...

Analysis of patents on preeclampsia detection and diagnosis: A perspective

Placenta, 2013

Computerized patent databases have made it possible to access a wealth of technological informati... more Computerized patent databases have made it possible to access a wealth of technological information contained in patent documents. Analysis of patent information can greatly help in monitoring technology trends and evolution as well as identification of research gaps. Detection and diagnosis of preeclampsia (PE) was chosen as a case study to emphasize the informative potential of patent analysis. PE complicates about 2-8% pregnancies, affecting a total of about 8.5 million women worldwide. PE can lead to potentially life threatening problems of the liver, kidneys, brain and blood clotting system of the mother. Risks for the baby include poor growth and prematurity. No effective ways of predicting or preventing PE have been found, which highlights the need for further research in this field. Some researchers believe that the incidence of PE is on the rise due to an increased prevalence of predisposing disorders, such as chronic hypertension, diabetes, and obesity. PE thus represents a huge health care burden world over. Complications of PE might be prevented to a certain extent if diagnosed early. Patents on detection and diagnosis of PE were analyzed to gain a better understanding of the technical approaches followed by various research groups around the world.

Patent Analysis as a Tool for Research Planning: Study on Natural Based Therapeutics Against Cancer Stem Cells

Recent Patents on Anti-Cancer Drug Discovery, 2014

Medicines developed from traditional systems are well known for their various important pharmaceu... more Medicines developed from traditional systems are well known for their various important pharmaceutical uses. Cancer has been known since ancient times and has been mentioned in the ancient Ayurvedic books. Thus natural based products play a significant role in cancer chemotherapeutics. Further, approximately 70% of anticancer compounds are based on natural products or have been derived from their structural scaffolds. Hence, there is a growing interest for developing medicines from these natural resources. Amongst the methods of treating cancer, therapies targeting cancer stem cell are found to control metastatic tumor which is a newly identified factor associated with relapse. This patent review aims to highlight the use of natural products to treat cancer by targeting the cancer stem cells. The review will also provide insights into the reported mechanisms by which the natural products act in order to suppress or kill cancer stem cells. The analysis has been done using various criteria such as the patenting trend over the years, comparison of active assignee and a comparison of the technical aspects as disclosed in the different patent documents. The analysis further highlights different bioactives, the scaffolds of which could thus be a promising candidate in the development of anti-cancer drugs by targeting the cancer stem cells. The technical aspects covered in this review include: Bioactives and formulations comprising the extracts or bioactives, their mode of action and the type of assay considered to study the efficacy of the natural products. Further the mapping has helped us to identify potential therapeutic areas to evaluate herbs/bioactives and their uses for developing new formulations.

Fitoterapia, 2012

In the recent years, the interest and research in medicinal plants have increased in a great deal... more In the recent years, the interest and research in medicinal plants have increased in a great deal. Ayurvedic medicines and formulations developed from ancient Indian herbal systems are renowned for their various important applications. Berberis aristataan Indian medicinal plant, which belongs to the family Berberidaceae is an ayurvedic herb used since ancient times. It is also known as Indian berberi, Daruharidra, Daruhaldi, Darvi and Chitra. The plant is useful as anti-pyretic, anti-bacterial, anti-microbial, anti-hepatotoxic, anti-hyperglycaemic, anti-cancer, anti-oxidant and anti-lipidemic agent. B. aristata extracts and its formulations are also useful in the treatment of diarrhoea, haemorrhoids, gynaecological disorders, HIV-AIDS, osteoporosis, diabetes, eye and ear infections, wound healing, jaundice, skin diseases and malarial fever. This review aims to highlight the ethnobotany, pharmacognosy and pharmacological uses of B. aristata which will give insights in developing potentially new bioactives from the plant scaffolds. This review will also highlight the patenting trends, the new compositions developed using the actives from B. aristata and the different assignees involved in filing patents.

Therapeutic and cosmetic applications of mangiferin: a patent review

Expert Opinion on Therapeutic Patents, 2013

Mangiferin, a natural C-glucoside xanthone [2-C-β-D-glucopyranosyl-1, 3, 6, 7-tetrahydroxyxanthon... more Mangiferin, a natural C-glucoside xanthone [2-C-β-D-glucopyranosyl-1, 3, 6, 7-tetrahydroxyxanthone], is abundantly present in young leaves and stem bark of the mango tree. The xanthonoid structure of mangiferin with C-glycosyl linkage and polyhydroxy components contributes to its free radical-scavenging ability, leading to a potent antioxidant effect as well as multiple biological activities. An extensive search was carried out to collect patent information on mangiferin and its derivatives using various patent databases spanning all priority years to date. The patents claiming therapeutic and cosmetic applications of mangiferin and its derivatives were analyzed in detail. The technology areas covered in this article include metabolic disorders, cosmeceuticals, multiple uses of the same compound, miscellaneous uses, infectious diseases, inflammation, cancer and autoimmune disorders, and neurological disorders. Mangiferin has the potential to modulate multiple molecular targets including nuclear factor-kappa B (NF-κB) signaling and cyclooxygenase-2 (COX-2) protein expression. Mangiferin exhibits antioxidant, antidiabetic, antihyperuricemic, antiviral, anticancer and antiinflammatory activities. The molecular structure of mangiferin fulfils the four Lipinski's requisites reported to favor high bioavailability by oral administration. There is no evidence of adverse side effects of mangiferin so far. Mangiferin could thus be a promising candidate for development of a multipotent drug.

Identification of new novel scaffold for Aurora A inhibition by pharmacophore modeling and virtual screening

Molecular diversity, 2014

Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are inv... more Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are involved in diverse cell cycle events and play a major role in regulation of cell division. Abnormal expression of Aurora kinases may lead to cancer; hence, these are considered as a potential target in cancer treatment. In this research article, we identified three novel Aurora A inhibitors using modern computational tools. A four-point common 3D pharmacophore hypothesis of Aurora A (AurA) inhibitors was developed using a diverse set of 55 thienopyrimidine derivatives. A three-dimensional quantitative structure-activity relationship (3D-QSAR) study was carried out using atom-based alignment of diverse set of 55 molecules to evaluate the structure- activity relationships. Docking and 3D-QSAR studies were performed with the 3D structure of AurA to evaluate the generated pharmacophore. The pharmacophore model and 3D-QSAR results complemented the results of our docking study. The pharmacophore...

Indian Journal of Natural Products and Resources, 2019

Medicinal plants or herbs belonging to different traditional medicinal systems have been used as ... more Medicinal plants or herbs belonging to different traditional medicinal systems have been used as therapeutic agents for curing a number of diseases and infections. Hence, the application of such traditionally known medicinal plants and its phytoconstituents have increased considerably even in modern medicines. Bixa orellana L. — an Indian medicinal plant which belongs to the family Bixaceae is an Ayurvedic herb used since ancient times. This review aims to highlight the ethnopharmacology, pharmacological and cosmeceutical uses of B. orellana not only from scientific literature but also from patent documents. The prior art review of the phytoconstituents shows that B. orellana contains a wide variety of biologically active compounds such as bixin, norbixin, β-carotene, lutein, tocotrienol, tocopherols, sesquiterpenes, monoterpenes, etc. Pharmacological review revealed that this plant is useful as anti-inflammatory, anti-asthma, anti-bacterial, anti-diabetic, anti-convulsant, hepatopr...

World Patent Information, 2017

In the current information technology era, Bioinformatics is growing rapidly due to availability ... more In the current information technology era, Bioinformatics is growing rapidly due to availability of vast database systems and the ever increasing amount of biological data. It is a flexible and creative means of storing, managing, and querying of complex biological datasets. With these rapid advancements in today's technology-driven age, it is also imperative that protection in the form of Intellectual Property Rights (IPR) is sought for such research and development activity. In addition, there is a need to formulate an aggressive strategy to protect one's IP. In fact, various companies', universities', institutions' and researchers' are into the process to protect their core invention. This landscape will give an outline of the latest technological growth, geographical distribution, and top competitors playing an important role in this field.

International Journal of Biological Macromolecules, 2018

Identification of distant kazal type thrombin inhibitor protein using phylogenetic tree construct... more Identification of distant kazal type thrombin inhibitor protein using phylogenetic tree construction. The 3D structure of this particular protein was created using homology modelling, its DOPE value is 5904.29. The protein model was aligned with known protein (Rhodniin) interacting with thrombin. To analyze the interaction molecular dynamics, along with MM/GBSA studies to identify binding energies was performed. ∆Gbinding calculated for rhodniin and kazal model are-220.32 kcal/Mol and-90.70 kcal/Mol, respectively.

Understanding Patent Mining using Analysis of the Samsung Patent Portfolio as a Case Study

ABSTRACT

Structure Based Docking of Small Hirudin like Peptides with Thrombin

Journal of Pharmaceutical Sciences & Emerging Drugs, 2016

Hirudin variant like small peptide or peptidomemitic compounds are known to inhibit thrombin. The... more Hirudin variant like small peptide or peptidomemitic compounds are known to inhibit thrombin. These 10 to 20 amino acid long molecules are reported to primarily bind at exosite 1 of thrombin. To know more about their interaction with thrombin, initially we docked 5 different hirudin variant peptides having 10 to 13 aa sequences. It helped to identify single best docking peptide (12 aa sequence) i.e. GDFEEIPEEYLQ (pdb: 1FPH _I chain) with docking score -3.42 kcal/Mol, amongst the set of peptides. This peptide was further truncated to form a series of peptides having 7 to 12 aa sequence range. The truncated peptides were further docked at thrombin exosite 1 binding site. Amongst these the best docking 7 aa peptide i.e. GDFEEIP, with docking score -4.43 kcal/Mol was identified. This experiment helped to predict the best possible peptide sequence, much needed for strong thrombin docking and can be competent peptide based antithrombin lead.

Therapeutic and cosmetic applications of Evodiamine and its derivatives-A Patent Review

Fitoterapia, 2015

Evodiamine, ((+)-(S)-8,13,13b,14-tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinaz... more Evodiamine, ((+)-(S)-8,13,13b,14-tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one) indoloquinazoline alkaloid, is the major component isolated from the fruits of Evodia rutaecarpa, family Rutaceae. Broad spectrum of pharmacological activities of Evodiamine suggests its imperative role in treating a variety of diseases influencing the function of diverse targets. A comprehensive search was carried out to collect patent information regarding Evodiamine and its derivatives using different patent databases covering priority years to till date. The patents claiming therapeutic as well as cosmetic applications of Evodiamine and its derivatives were analyzed in detail and were classified technically based on the its application such as treatment of metabolic disorders, cancer, neurological disorders, and cardiovascular disorders, etc. The analysis revealed that the use and the mode of actions of Evodiamine and its derivatives in weight management treatments are currently well established. For example the fat reducing property of this alkaloid is primarily due to its mode of actions such as prevention of muscle protein catabolism, enhancement of thermogenesis and lipid oxidation. Apart from its use for treating obesity, Evodiamine and its derivatives are also experimentally explored for their anti-cancer, anti-diabetic and anti-inflammatory properties. The possible mechanisms related to its anti-cancer activity as illustrated by different experimental studies include its potential action as modulator of specific receptors such as topoisomerase I, NF-kappa B and B-cell lymphoma 2 (Bcl2). The analysis hence highlights that, clinical studies pertaining to the anti-cancer, anti-diabetes as well as anti-inflammatory activities of the Evodiamine and its derivatives would possess important market potential for the development of Evodiamine based therapeutics.

Journal of Intellectual Property Rights, 2005

The availability and ready access to computerized patent databases makes it possible to discover ... more The availability and ready access to computerized patent databases makes it possible to discover trends and relationships in research. Not all research gets published in papers and a lot of information is made available to the public through patents, a detailed analysis of patents granted on a particular area of research can provide some missing information. By analysing the patents and studying the prior art, the research gaps can be identified and the research work to be taken up can be focused. The main aim of the work presented in this paper is the application of patent analysis in research planning. For this purpose, tea, which has gained importance over the years for its medicinal properties, has been taken as a case study. Studying the synthesis and accumulation of catechins is the focus of research not only in India but also worldwide. Hence, a complete analysis of the patents granted on the work related to research on the steps of metabolic pathway of catechin was done and the results are presented in this paper. The analysis has been done using various criteria, like the patenting trend over the years, a comparison of the assignees playing a major role, a comparison of the technology used in different patents and the patenting activity across the groups.

Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. An... more Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. Anti-thrombin agents/inhibitors interact mainly at the active site or the exosites I/II of thrombin, leading some structural and conformational changes to form the thrombin-inhibitor complex. Study of such conformational modifications helps to illustrate dynamic molecular interactions between them. Hirudin, a serine protease inhibitor’s N- terminal binds effectively to the active site and its C- terminal to exosite-I of thrombin. Here, we elucidate the insights of thrombin- hirudin complex interaction by molecular dynamics (MD) simulation study. The 3-dimensional crystal complex of thrombin-hirudin was neutralized and kept in water cube for 1000 picoseconds (ps) at specific equilibrium. At every frame the movement, interaction and stability of the complex is studied and visualized. Results were analyzed based on change in energy of the system and parameters such as Root Mean Square Deviati...

Implementation of Dice coefficient to identify target for IP asset licensing

International Journal of Intellectual Property Management, 2015

Xylose utilization in ethanol production: a patent landscape

Biofuels, Bioproducts and Biorefining, 2016

Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. An... more Thrombin has a vital role in regulating blood coagulation mechanism and its related disorders. Anti-thrombin agents/inhibitors interact mainly at the active site or the exosites I/II of thrombin, leading some structural and conformational changes to form the thrombin-inhibitor complex. Study of such conformational modifications helps to illustrate dynamic molecular interactions between them. Hirudin, a serine protease inhibitor's N-terminal binds effectively to the active site and its C-terminal to exosite-I of thrombin. Here, we elucidate the insights of thrombinhirudin complex interaction by molecular dynamics (MD) simulation study. The 3-dimensional crystal complex of thrombin-hirudin was neutralized and kept in water cube for 1000 picoseconds (ps) at specific equilibrium. At every frame the movement, interaction and stability of the complex is studied and visualized. Results were analyzed based on change in energy of the system and parameters such as Root Mean Square Deviation (RMSD= 0.45 Å fluctuation), radius of gyration (18.04 Å) and hydrodynamic radius (19.06 Å) etc. It was seen that thrombin-hirudin complex interaction was stable throughout the experiment, similar as in the natural environment. It depicts the stability of drug (hirudin)-target (thrombin) complex and this study would provide valuable insights for thrombin inhibitor design in future.

Current Science, Nov 25, 2013

Thrombin regulates blood coagulation and has a central role in haemostasis. Antithrombotic compou... more Thrombin regulates blood coagulation and has a central role in haemostasis. Antithrombotic compounds such as biphenyl derivatives are known to target thrombin and can significantly treat thrombosis-related disorders. In this communication we describe in silico methods such as generation of common pharmacophore hypothesis and 3D-QSAR model, based on the structural features of biphenyl derivatives. The best pharmacophore hypothesis generated consists of three features, namely two aromatic rings (R), two hydrogen donors (D) and one positive ionizable group (P). To validate common pharmacophore and 3D-QSAR models, biphenyl derivatives were docked against the available 3D structure of thrombin (PDB: 2C8W), which gave the best scoring and interactions with compound 4. The statistically validated 3D-QSAR illustrates good predictability values and root mean square error. Our finding helps identify the structure-activity relationship of biphenyl derivatives against thrombin.

Comprehensive technology mapping of "Lab-On-Chip" technology and different FTO studies related to it

Identification of new novel scaffold for Aurora A inhibition by pharmacophore modeling and virtual screening

Molecular diversity, 2014

Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are inv... more Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are involved in diverse cell cycle events and play a major role in regulation of cell division. Abnormal expression of Aurora kinases may lead to cancer; hence, these are considered as a potential target in cancer treatment. In this research article, we identified three novel Aurora A inhibitors using modern computational tools. A four-point common 3D pharmacophore hypothesis of Aurora A (AurA) inhibitors was developed using a diverse set of 55 thienopyrimidine derivatives. A three-dimensional quantitative structure-activity relationship (3D-QSAR) study was carried out using atom-based alignment of diverse set of 55 molecules to evaluate the structure- activity relationships. Docking and 3D-QSAR studies were performed with the 3D structure of AurA to evaluate the generated pharmacophore. The pharmacophore model and 3D-QSAR results complemented the results of our docking study. The pharmacophore...

Analysis of patents on preeclampsia detection and diagnosis: A perspective

Placenta, 2013

Computerized patent databases have made it possible to access a wealth of technological informati... more Computerized patent databases have made it possible to access a wealth of technological information contained in patent documents. Analysis of patent information can greatly help in monitoring technology trends and evolution as well as identification of research gaps. Detection and diagnosis of preeclampsia (PE) was chosen as a case study to emphasize the informative potential of patent analysis. PE complicates about 2-8% pregnancies, affecting a total of about 8.5 million women worldwide. PE can lead to potentially life threatening problems of the liver, kidneys, brain and blood clotting system of the mother. Risks for the baby include poor growth and prematurity. No effective ways of predicting or preventing PE have been found, which highlights the need for further research in this field. Some researchers believe that the incidence of PE is on the rise due to an increased prevalence of predisposing disorders, such as chronic hypertension, diabetes, and obesity. PE thus represents a huge health care burden world over. Complications of PE might be prevented to a certain extent if diagnosed early. Patents on detection and diagnosis of PE were analyzed to gain a better understanding of the technical approaches followed by various research groups around the world.

Patent Analysis as a Tool for Research Planning: Study on Natural Based Therapeutics Against Cancer Stem Cells

Recent Patents on Anti-Cancer Drug Discovery, 2014

Medicines developed from traditional systems are well known for their various important pharmaceu... more Medicines developed from traditional systems are well known for their various important pharmaceutical uses. Cancer has been known since ancient times and has been mentioned in the ancient Ayurvedic books. Thus natural based products play a significant role in cancer chemotherapeutics. Further, approximately 70% of anticancer compounds are based on natural products or have been derived from their structural scaffolds. Hence, there is a growing interest for developing medicines from these natural resources. Amongst the methods of treating cancer, therapies targeting cancer stem cell are found to control metastatic tumor which is a newly identified factor associated with relapse. This patent review aims to highlight the use of natural products to treat cancer by targeting the cancer stem cells. The review will also provide insights into the reported mechanisms by which the natural products act in order to suppress or kill cancer stem cells. The analysis has been done using various criteria such as the patenting trend over the years, comparison of active assignee and a comparison of the technical aspects as disclosed in the different patent documents. The analysis further highlights different bioactives, the scaffolds of which could thus be a promising candidate in the development of anti-cancer drugs by targeting the cancer stem cells. The technical aspects covered in this review include: Bioactives and formulations comprising the extracts or bioactives, their mode of action and the type of assay considered to study the efficacy of the natural products. Further the mapping has helped us to identify potential therapeutic areas to evaluate herbs/bioactives and their uses for developing new formulations.

Fitoterapia, 2012

In the recent years, the interest and research in medicinal plants have increased in a great deal... more In the recent years, the interest and research in medicinal plants have increased in a great deal. Ayurvedic medicines and formulations developed from ancient Indian herbal systems are renowned for their various important applications. Berberis aristataan Indian medicinal plant, which belongs to the family Berberidaceae is an ayurvedic herb used since ancient times. It is also known as Indian berberi, Daruharidra, Daruhaldi, Darvi and Chitra. The plant is useful as anti-pyretic, anti-bacterial, anti-microbial, anti-hepatotoxic, anti-hyperglycaemic, anti-cancer, anti-oxidant and anti-lipidemic agent. B. aristata extracts and its formulations are also useful in the treatment of diarrhoea, haemorrhoids, gynaecological disorders, HIV-AIDS, osteoporosis, diabetes, eye and ear infections, wound healing, jaundice, skin diseases and malarial fever. This review aims to highlight the ethnobotany, pharmacognosy and pharmacological uses of B. aristata which will give insights in developing potentially new bioactives from the plant scaffolds. This review will also highlight the patenting trends, the new compositions developed using the actives from B. aristata and the different assignees involved in filing patents.

Therapeutic and cosmetic applications of mangiferin: a patent review

Expert Opinion on Therapeutic Patents, 2013

Mangiferin, a natural C-glucoside xanthone [2-C-β-D-glucopyranosyl-1, 3, 6, 7-tetrahydroxyxanthon... more Mangiferin, a natural C-glucoside xanthone [2-C-β-D-glucopyranosyl-1, 3, 6, 7-tetrahydroxyxanthone], is abundantly present in young leaves and stem bark of the mango tree. The xanthonoid structure of mangiferin with C-glycosyl linkage and polyhydroxy components contributes to its free radical-scavenging ability, leading to a potent antioxidant effect as well as multiple biological activities. An extensive search was carried out to collect patent information on mangiferin and its derivatives using various patent databases spanning all priority years to date. The patents claiming therapeutic and cosmetic applications of mangiferin and its derivatives were analyzed in detail. The technology areas covered in this article include metabolic disorders, cosmeceuticals, multiple uses of the same compound, miscellaneous uses, infectious diseases, inflammation, cancer and autoimmune disorders, and neurological disorders. Mangiferin has the potential to modulate multiple molecular targets including nuclear factor-kappa B (NF-κB) signaling and cyclooxygenase-2 (COX-2) protein expression. Mangiferin exhibits antioxidant, antidiabetic, antihyperuricemic, antiviral, anticancer and antiinflammatory activities. The molecular structure of mangiferin fulfils the four Lipinski's requisites reported to favor high bioavailability by oral administration. There is no evidence of adverse side effects of mangiferin so far. Mangiferin could thus be a promising candidate for development of a multipotent drug.

Identification of new novel scaffold for Aurora A inhibition by pharmacophore modeling and virtual screening

Molecular diversity, 2014

Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are inv... more Aurora kinases belong to family of highly conserved serine/threonine protein kinases that are involved in diverse cell cycle events and play a major role in regulation of cell division. Abnormal expression of Aurora kinases may lead to cancer; hence, these are considered as a potential target in cancer treatment. In this research article, we identified three novel Aurora A inhibitors using modern computational tools. A four-point common 3D pharmacophore hypothesis of Aurora A (AurA) inhibitors was developed using a diverse set of 55 thienopyrimidine derivatives. A three-dimensional quantitative structure-activity relationship (3D-QSAR) study was carried out using atom-based alignment of diverse set of 55 molecules to evaluate the structure- activity relationships. Docking and 3D-QSAR studies were performed with the 3D structure of AurA to evaluate the generated pharmacophore. The pharmacophore model and 3D-QSAR results complemented the results of our docking study. The pharmacophore...