Dhiraj Kumar - Academia.edu (original) (raw)

Papers by Dhiraj Kumar

Research paper thumbnail of A recepto-informatics study of the phytocompounds of Tabernaemontana divaricata (L.) having potential anticancer efficacy for breast cancer

Journal of Medicinal Plants Studies, 2021

Background: Breast cancer could be a serious global health concern causing the best mortality rat... more Background: Breast cancer could be a serious global health concern causing the best mortality rate in females. Available synthetic medicine to treat breast cancer are marred by extreme toxicity problems and recommend some alternate route to handle the dreadful disease. The present study is an Insilco effort to identify the antitumor potential of Tabernaemontana divaricata plant metabolites. Materials and Methods: The structure of the Human estrogen Receptor (HER), a possible target of breast cancer was selected as target molecules, retrieved from the protein data Bank (PDB) and therefore the structures of alkaloids compounds are collected from PubChem database. Molecular docking and drug similarity studies were performed for these alkaloids compounds to assess and analyze the antibreast cancer action. Results: The detailed interaction studies of a few alkaloids (Coronaridine, Voacangine, Voacristine, Catharanthine, and Ibogamine) suggest that the compound could serve as probable lead molecules in drug development. All these five compounds also exhibited the highest binding affinity with human ER more significant than 8.7 Kcal/mol which is more affinity as compared to that of standard drugs Tamoxifen. Conclusion: The results of this study is enforced to design novel anti-cancerous medicine within the coming future. The interaction studies of the standard drug with breast cancer markers serve as a tool to synthesize new compounds of desired effectiveness against the deadly disease.

Research paper thumbnail of In-Silico Study of Some Natural Plant Phyto-compounds for the Identification of Novel Potent Cholinesterase Inhibitors Against Alzheimer Disease

The main aim of this study is to identify inhibitory binding potent of the available commercially... more The main aim of this study is to identify inhibitory binding potent of the available commercially alkaloids, against the crystal structure of acetylcholinesterase (AChE) protein by in silico studies. The inhibitory data of the compounds should be compared with the internal ligand as well as standard AChE inhibitor Aricept (which is used for the treatment of all stages of Alzheimer’s disease). AutoDock 4.0 is used for the docking study, conformational orientation site analysis, and, with the help of docking, we have calculated parameters like binding energy and inhibition constant. Docking's study showed that Glabridin, Isorosmanol, Quercetin, Honokiol, Eckol, Sargaquinoic acid, and Ginsedosides revealed strong binding affinity with the enzyme. Moreover, The ADMET profiling and physicochemical properties of the selected compounds are evaluated using the Molinspiration and Data warrior software. By showing a strong binding affinity value, positive bioactivity score, and good pharm...

Research paper thumbnail of Natural Compound against COVID-19 in Silico Screening by Attacking Mpro and ACE2 Using Molecular Docking

International Journal For Research in Applied Sciences and Biotechnology

This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internat... more This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Research paper thumbnail of MOLECULAR MODELING STUDIES OF SOME ISOLATED PHYTOCONSTITUENTS OF Oroxylum Indicum AGAINST BREAST CANCER MARKERS

Int J Recent Sci Res, 2020

Breast cancer is one of the foremost distinguished kinds of cancer found in women, reported to ha... more Breast cancer is one of the foremost distinguished kinds of cancer found in women, reported to have second highest range of deaths after lung cancer. One in all the most common causes of breast cancer is estrogen receptors. Over expression of estrogen receptors is seen in a number of cases of breast cancer patients. The aim of this study was to screen out the ten effective bioactive flavonoids compounds from Oroxylum indicum namely Scutellarein, Biochanin A, Baicalein, Apigenin, Oroxylin A, Oroxin A, Oroxin B, Baicalein-6 Glucuronide and Oroxindin. Which could also be potential inhibitors of estrogen receptor for searching a drug against the breast cancer. A wide range of docking scores found throughout molecular docking byAutodockTools-1.5.6. Among all the compounds Scutellarein, Biochanin A, Baicalein, Apigenin showed best docking score towards estrogen receptor and favourable ADME profile. So, these four flavonoids are compounds for selective inhibitors of estrogen receptors, because they possess the best value in Molecular docking. Further in vitro and in vivo investigation need to determine estrogen receptor inhibitory activity of isolated compounds from Oroxylum indicum.

Research paper thumbnail of Natural Compound against COVID-19 in Silico Screening by Attacking Mpro and ACE2 Using Molecular Docking

International Journal for Research in Applied Sciences and Biotechnology, 2020

This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internat... more This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Research paper thumbnail of A recepto-informatics study of the phytocompounds of Tabernaemontana divaricata (L.) having potential anticancer efficacy for breast cancer

Journal of Medicinal Plants Studies, 2021

Background: Breast cancer could be a serious global health concern causing the best mortality rat... more Background: Breast cancer could be a serious global health concern causing the best mortality rate in females. Available synthetic medicine to treat breast cancer are marred by extreme toxicity problems and recommend some alternate route to handle the dreadful disease. The present study is an Insilco effort to identify the antitumor potential of Tabernaemontana divaricata plant metabolites. Materials and Methods: The structure of the Human estrogen Receptor (HER), a possible target of breast cancer was selected as target molecules, retrieved from the protein data Bank (PDB) and therefore the structures of alkaloids compounds are collected from PubChem database. Molecular docking and drug similarity studies were performed for these alkaloids compounds to assess and analyze the antibreast cancer action. Results: The detailed interaction studies of a few alkaloids (Coronaridine, Voacangine, Voacristine, Catharanthine, and Ibogamine) suggest that the compound could serve as probable lead molecules in drug development. All these five compounds also exhibited the highest binding affinity with human ER more significant than 8.7 Kcal/mol which is more affinity as compared to that of standard drugs Tamoxifen. Conclusion: The results of this study is enforced to design novel anti-cancerous medicine within the coming future. The interaction studies of the standard drug with breast cancer markers serve as a tool to synthesize new compounds of desired effectiveness against the deadly disease.

Research paper thumbnail of In-silico study of some natural plant phyto-compounds for the identification of novel potent cholinesterase inhibitors against Alzheimer's Disease

World Journal of Advanced Research and Reviews, 2021

The main aim of this study is to identify inhibitory binding potent of the available commercially... more The main aim of this study is to identify inhibitory binding potent of the available commercially alkaloids, against the crystal structure of acetylcholinesterase (AChE) protein by in silico studies. The inhibitory data of the compounds should be compared with the internal ligand as well as standard AChE inhibitor Aricept (which is used for the treatment of all stages of Alzheimer's disease). AutoDock 4.0 is used for the docking study, conformational orientation site analysis, and, with the help of docking, we have calculated parameters like binding energy and inhibition constant. Docking's study showed that Glabridin, Isorosmanol, Quercetin, Honokiol, Eckol, Sargaquinoic acid, and Ginsedosides revealed strong binding affinity with the enzyme. Moreover, The ADMET profiling and physicochemical properties of the selected compounds are evaluated using the Molinspiration and Data warrior software. By showing a strong binding affinity value, positive bioactivity score, and good pharmacokinetic properties, the top compound was determined. After evaluation with all parameters, the compound Glabridin and Ginsedosides show the most potent inhibitory effect towards the acetylcholinesterase, so this compound could be used as a novel is required to treat Alzheimer's disease.

Research paper thumbnail of A recepto-informatics study of the phytocompounds of Tabernaemontana divaricata (L.) having potential anticancer efficacy for breast cancer

Journal of Medicinal Plants Studies, 2021

Background: Breast cancer could be a serious global health concern causing the best mortality rat... more Background: Breast cancer could be a serious global health concern causing the best mortality rate in females. Available synthetic medicine to treat breast cancer are marred by extreme toxicity problems and recommend some alternate route to handle the dreadful disease. The present study is an Insilco effort to identify the antitumor potential of Tabernaemontana divaricata plant metabolites. Materials and Methods: The structure of the Human estrogen Receptor (HER), a possible target of breast cancer was selected as target molecules, retrieved from the protein data Bank (PDB) and therefore the structures of alkaloids compounds are collected from PubChem database. Molecular docking and drug similarity studies were performed for these alkaloids compounds to assess and analyze the antibreast cancer action. Results: The detailed interaction studies of a few alkaloids (Coronaridine, Voacangine, Voacristine, Catharanthine, and Ibogamine) suggest that the compound could serve as probable lead molecules in drug development. All these five compounds also exhibited the highest binding affinity with human ER more significant than 8.7 Kcal/mol which is more affinity as compared to that of standard drugs Tamoxifen. Conclusion: The results of this study is enforced to design novel anti-cancerous medicine within the coming future. The interaction studies of the standard drug with breast cancer markers serve as a tool to synthesize new compounds of desired effectiveness against the deadly disease.

Research paper thumbnail of In-Silico Study of Some Natural Plant Phyto-compounds for the Identification of Novel Potent Cholinesterase Inhibitors Against Alzheimer Disease

The main aim of this study is to identify inhibitory binding potent of the available commercially... more The main aim of this study is to identify inhibitory binding potent of the available commercially alkaloids, against the crystal structure of acetylcholinesterase (AChE) protein by in silico studies. The inhibitory data of the compounds should be compared with the internal ligand as well as standard AChE inhibitor Aricept (which is used for the treatment of all stages of Alzheimer’s disease). AutoDock 4.0 is used for the docking study, conformational orientation site analysis, and, with the help of docking, we have calculated parameters like binding energy and inhibition constant. Docking's study showed that Glabridin, Isorosmanol, Quercetin, Honokiol, Eckol, Sargaquinoic acid, and Ginsedosides revealed strong binding affinity with the enzyme. Moreover, The ADMET profiling and physicochemical properties of the selected compounds are evaluated using the Molinspiration and Data warrior software. By showing a strong binding affinity value, positive bioactivity score, and good pharm...

Research paper thumbnail of Natural Compound against COVID-19 in Silico Screening by Attacking Mpro and ACE2 Using Molecular Docking

International Journal For Research in Applied Sciences and Biotechnology

This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internat... more This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Research paper thumbnail of MOLECULAR MODELING STUDIES OF SOME ISOLATED PHYTOCONSTITUENTS OF Oroxylum Indicum AGAINST BREAST CANCER MARKERS

Int J Recent Sci Res, 2020

Breast cancer is one of the foremost distinguished kinds of cancer found in women, reported to ha... more Breast cancer is one of the foremost distinguished kinds of cancer found in women, reported to have second highest range of deaths after lung cancer. One in all the most common causes of breast cancer is estrogen receptors. Over expression of estrogen receptors is seen in a number of cases of breast cancer patients. The aim of this study was to screen out the ten effective bioactive flavonoids compounds from Oroxylum indicum namely Scutellarein, Biochanin A, Baicalein, Apigenin, Oroxylin A, Oroxin A, Oroxin B, Baicalein-6 Glucuronide and Oroxindin. Which could also be potential inhibitors of estrogen receptor for searching a drug against the breast cancer. A wide range of docking scores found throughout molecular docking byAutodockTools-1.5.6. Among all the compounds Scutellarein, Biochanin A, Baicalein, Apigenin showed best docking score towards estrogen receptor and favourable ADME profile. So, these four flavonoids are compounds for selective inhibitors of estrogen receptors, because they possess the best value in Molecular docking. Further in vitro and in vivo investigation need to determine estrogen receptor inhibitory activity of isolated compounds from Oroxylum indicum.

Research paper thumbnail of Natural Compound against COVID-19 in Silico Screening by Attacking Mpro and ACE2 Using Molecular Docking

International Journal for Research in Applied Sciences and Biotechnology, 2020

This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internat... more This work is licensed under Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Research paper thumbnail of A recepto-informatics study of the phytocompounds of Tabernaemontana divaricata (L.) having potential anticancer efficacy for breast cancer

Journal of Medicinal Plants Studies, 2021

Background: Breast cancer could be a serious global health concern causing the best mortality rat... more Background: Breast cancer could be a serious global health concern causing the best mortality rate in females. Available synthetic medicine to treat breast cancer are marred by extreme toxicity problems and recommend some alternate route to handle the dreadful disease. The present study is an Insilco effort to identify the antitumor potential of Tabernaemontana divaricata plant metabolites. Materials and Methods: The structure of the Human estrogen Receptor (HER), a possible target of breast cancer was selected as target molecules, retrieved from the protein data Bank (PDB) and therefore the structures of alkaloids compounds are collected from PubChem database. Molecular docking and drug similarity studies were performed for these alkaloids compounds to assess and analyze the antibreast cancer action. Results: The detailed interaction studies of a few alkaloids (Coronaridine, Voacangine, Voacristine, Catharanthine, and Ibogamine) suggest that the compound could serve as probable lead molecules in drug development. All these five compounds also exhibited the highest binding affinity with human ER more significant than 8.7 Kcal/mol which is more affinity as compared to that of standard drugs Tamoxifen. Conclusion: The results of this study is enforced to design novel anti-cancerous medicine within the coming future. The interaction studies of the standard drug with breast cancer markers serve as a tool to synthesize new compounds of desired effectiveness against the deadly disease.

Research paper thumbnail of In-silico study of some natural plant phyto-compounds for the identification of novel potent cholinesterase inhibitors against Alzheimer's Disease

World Journal of Advanced Research and Reviews, 2021

The main aim of this study is to identify inhibitory binding potent of the available commercially... more The main aim of this study is to identify inhibitory binding potent of the available commercially alkaloids, against the crystal structure of acetylcholinesterase (AChE) protein by in silico studies. The inhibitory data of the compounds should be compared with the internal ligand as well as standard AChE inhibitor Aricept (which is used for the treatment of all stages of Alzheimer's disease). AutoDock 4.0 is used for the docking study, conformational orientation site analysis, and, with the help of docking, we have calculated parameters like binding energy and inhibition constant. Docking's study showed that Glabridin, Isorosmanol, Quercetin, Honokiol, Eckol, Sargaquinoic acid, and Ginsedosides revealed strong binding affinity with the enzyme. Moreover, The ADMET profiling and physicochemical properties of the selected compounds are evaluated using the Molinspiration and Data warrior software. By showing a strong binding affinity value, positive bioactivity score, and good pharmacokinetic properties, the top compound was determined. After evaluation with all parameters, the compound Glabridin and Ginsedosides show the most potent inhibitory effect towards the acetylcholinesterase, so this compound could be used as a novel is required to treat Alzheimer's disease.