Dibyajyoti Banerjee | PGIMER,CHD,India - Academia.edu (original) (raw)
Papers by Dibyajyoti Banerjee
European Journal of Pharmacology, 2021
Research Square (Research Square), Aug 24, 2020
Vitamin D has generated interest in the context of COVID-19 pandemic. Some authorities believe th... more Vitamin D has generated interest in the context of COVID-19 pandemic. Some authorities believe that it is bene cial; others think that without proven de ciency it should not be administered. The results of clinical trial are still awaited. Therefore nothing regarding the matter is conclusively known. In this context we believe that selocalcitol, a Vitamin D analogue if administered via inhalational route, has the potential to prevent SARS-CoV2 infection. The basis of this idea is presented here.
Talanta, Mar 1, 2021
Human serum albumin (HSA) has pseudoesterase activity. So far on gel specific detection of such p... more Human serum albumin (HSA) has pseudoesterase activity. So far on gel specific detection of such property of HSA is never reported. Moreover, protein binding dyes are non-specific for albumin. However, many of such dyes are used for HSA detection. So, dye-based albumin detection on the gel is expected to generate false-positive results for HSA. In this context, we have discovered that Fast Blue BB (FBBB, 0.12%) stains specifically HSA pseudoesterase activity with 2 Naphthyl acetate (2NA) as an ester substrate. Further, neostigmine has not inhibited the pseudoesterase activity associated with HSA. Neostigmine is a known inhibitor of many true esterases like acetylcholinesterase. So, neostigmine addition offers specificity to the method developed for staining of HSA. Additionally, 2NA stains HSA better than bovine serum albumin (BSA). Exploring all these novel findings, we have devised a simple method of HSA detection on the gel, accurately where other esterases are not detected. To the best of our knowledge, our method is the first to detect HSA pseudoesterase activity specifically on gel without getting interfered by any other esterase activity. The method detects HSA better than BSA. We feel that this method will go a long way for the specific detection of HSA on the gel. It is also relevant for understanding the purity of donor human milk matrix and pharmaceutical preparation of HSA. Our method can detect 7 μM of added HSA in human urine. Therefore, our method can be proceeded further for microalbuminuria detection in days to come.
Biochimie, Nov 1, 2018
Erythrocyte acetylcholinesterase (AChE) is a preferred biomarker for the detection of organophosp... more Erythrocyte acetylcholinesterase (AChE) is a preferred biomarker for the detection of organophosphorus poisoning. Acetylthiocholine (ATCh) is the most popular substrate for the detection of AChE activity. However, oximolysis is a prominent feature with ATCh. In this context, we have searched alternative substrates for AChE using in silico tools for screening of a better substrate. The in silico approach was performed to understand the fitness and the Total Interaction Energy (TIE) of substrates for AChE. The alternative substrates for AChE were screened in terms of high Goldscore and favorable TIE in comparison to acetylcholine (ACh)-AChE complex and other relevant esterases. Among the screened substrates, 1-Naphthyl acetate (1-NA) exhibited the most favorable interaction with AChE in terms of highest TIE and corresponding high Goldscore. The Molecular Dynamic (MD) simulation of the 1-NA-AChE complex showed a stable complex formation over a period of 5 ns. The results obtained in the in silico studies were validated in vitro using pure erythrocyte AChE and hemolysate. We observed 1-NA to be a better alternative substrate for AChE than ATCh in terms of lower Km value. Its specificity appeared at least similar to ATCh. Therefore, we propose that 1-NA can be an attractive chromogenic substrate for the measurement of AChE activity, and it possess the potential to detect organophosphorus pesticide (OP) poisoning.
Elsevier eBooks, 2017
Abstract Food adulteration is a curse for mankind. It has been happening since times immemorial a... more Abstract Food adulteration is a curse for mankind. It has been happening since times immemorial and continuing in the recent times. To control such problems, various technologies have been developed. In the present work, the detection methods of food adulteration are reviewed with a focus on detection of common food adulterants.
Indian Journal of Experimental Biology, Sep 1, 2019
Hemolysate cholinesterase is currently recognized as the most preferred biomarker to detect acute... more Hemolysate cholinesterase is currently recognized as the most preferred biomarker to detect acute organophosphorus poisoning. Direct visualization of cholinesterase activity on polyacrylamide gels is routinely practiced using acetylthiocholine as a substrate. Overnight incubation with the staining solution is required to understand the enzyme activity bands on gels. Therefore, the need arises to explore rapid detection methods, which can specifically detect hemolysate cholinesterase on polyacrylamide gels. Here, we have explored alternative substrates, such as 1-NA and 2-NA which might have the potential to behave as specific substrates for the detection of hemolysate cholinesterase activity on the gels. It is observed by the in silico studies that 1-NA bind at the active site of acetylcholinesterase akin to acetylcholine (ACh) with a better fitness score. Secondly, the hemolysate cholinesterase activity, as well as its inhibition by organophosphorus pesticides is understandable within 10 min using Fast Blue RR dye for the detection of 1-NA. The organophosphorus inhibited activity is regained in the presence of cholinesterase reactivator. Moreover, the enzyme activity bands formed using 1-NA proves the specificity of the substrate for hemolysate cholinesterase as in the presence of specific acetylcholinesterase inhibitors the band formation disappears. On the other hand, ATCh requires minimum 8-12 h staining time for detection of enzyme activity band following Karnovsky and Roots protocol. Our results prove that 1-NA is an alternative substrate of hemolysate cholinesterase which specifically detects the enzyme activity on gel rapidly. We recommend 1-NA for rapid detection of hemolysate cholinesterase activity on the gels.
Indian Journal of Clinical Biochemistry, Feb 6, 2018
Journal of Epilepsy Research, 2018
Regulatory toxicology and pharmacology : RTP, Jan 29, 2018
Metformin is a popular anti-diabetic drug currently being explored for its role in cancer and gut... more Metformin is a popular anti-diabetic drug currently being explored for its role in cancer and gut microbiome amongst other areas. Recently, Adak T et al. explicatively reviewed metformin's effects as an anti-cancer drug and a gut microbiome modulator. We feel that the authors have not adequately addressed some of the key concerns around metformin in their report and in this correspondence, we seek to add some of the issues that need to be addressed by researchers.
Group A streptococcus (GAS), Streptococcus pyogenes manifests plethora of diseases through its ex... more Group A streptococcus (GAS), Streptococcus pyogenes manifests plethora of diseases through its explicit virulence factors. Among these, the recently deciphered MSCRAMMs, Streptococcal collagen-like (Scls) adhesins are most studied proteins in context of their biophysically stable collagenous-sequence (Gly-X-Y) despite the difference from analogous mammalian-collagen. Based on recent evidence on collagen-mimetic Scls, we elucidated biomaterial-potential of the unmodified, recombinant Scl1 (rScl1). Initially, rScl1 trimeric- assembly yielded its stability in silico than the monomeric-unit. Thereby, rScl1 matrix characterization was confirmed in vitro. rScl1 exhibited high A549 and HepG2 cell- viability—rScl1 dose incremented to 20.0 µg/ml at time points up to 24 hr, and on 24 hr stored-dishes—deliberating it non-cytotoxic. Imploring cell-adhesion potential, we observed increased cell-counts tangential to rScl1-gradient. This affirmative prelude on rScl1 as a supporting-matrix cued its...
Bioactive Natural Products for the Management of Cancer: from Bench to Bedside, 2019
The sudden and uncontrolled proliferation of cells is a common cause of mortality. Cancer is a mu... more The sudden and uncontrolled proliferation of cells is a common cause of mortality. Cancer is a multifactorial disorder which involves both exogenous and endogenous factors for initiation, promotion and progression. The interplay between genes and environment induces genetic and epigenetic alterations to cause chronic diseases including cancers. The management of cancer is far from addressing genetic and epigenetic alterations. The major limitation of current therapy is that it affects the non-targeted tissues also. In this respect, anticancer drugs which are derived from natural resources are considered as good leads for drug development. The natural products have shown anticancer activity in various types of cancer. Thus, the use of the natural product in cancer chemotherapy is gaining attention. In this chapter, the recent plant-derived secondary metabolites with potential for therapeutic management of cancer are discussed.
Journal of Pharmacy and Bioallied Sciences
Background: We investigated the pharmacokinetic behavior of pyrazinamide (PZA) and pyrazinoic aci... more Background: We investigated the pharmacokinetic behavior of pyrazinamide (PZA) and pyrazinoic acid (PA) in the presence of carbon-tetrachloride (CCl4) plus antitubercular treatment (ATT) drug-induced liver injury (DILI) in rats. Methods: Thirty rats utilized in the experiment were separated equally into five groups. Each rat was injected with 0.5 ml/kg CCl4 intra-peritoneal injection on day zero. Group, I rats did receive only CCl4 (single i.p. injection, 0.5 ml/Kg in olive oil in a 1:1 ratio). Groups II, III, IV, and V did receive daily oral PZA, PZA plus isoniazid (INH), rifampicin (RMP) plus pyrazinamide (PZA), and three drugs together, respectively, for 21-days. Pharmacokinetic sampling was performed at 0, 0.5,1,3,6,12 and 24 hours post-dosing on day-20. Liver function test (LFT) was assessed at days 0,1,7, and 21 days after CCl4 and ATT administration, and rats were sacrificed on the last experiment day. Results: ATT treatment maintained the liver function changes initiated by ...
Indian Journal of Thoracic and Cardiovascular Surgery
Heparin is the most commonly used anticoagulant for patients undergoing cardiothoracic surgery re... more Heparin is the most commonly used anticoagulant for patients undergoing cardiothoracic surgery requiring cardiopulmonary bypass (CPB). Apart from the intravenous route and intracardiac route as cardioplegia fluid, it is also used to coat CPB circuits. Various components of the CPB circuit cause hemolysis at a different rate. Heparin-coated polyvinyl chloride (PVC) tubing causes more hemolysis, but it is considered by some authorities as sublethal [1]. To date, there is no focused investigation on heparin-induced hemolysis. Particularly the interaction of heparin with erythrocyte membrane protein is an unknown area. Therefore, in the instant work, we investigated heparin-induced hemolysis and studied the binding of heparin with erythrocyte membrane proteins. We used Autodock 4.2 for predicting the interaction of heparin with different erythrocyte integral membrane proteins. The 3-D structure of proteins and heparin were obtained from the structural database (Protein Data Bank). The docking was performed using the Lamarckian genetic algorithm (LGA) by applying default parameters. The grid center for proteins was selected as mentioned in Table 1 (supplementary section). The details of the docking simulation protocol are mentioned in the supplementary section. We observed strong binding interactions of heparin with all the chosen erythrocyte menbrane proteins, namely band 3, Glucose transporter 1 (GLUT1), Urea Transporter 1, Aquaporin 1, Cluster of Differentiation 47 (CD 47), and Acetylcholinesterase (AChE) (Table 1; supplementary section mentions the docking score in the form of interaction energy). Among all the proteins, Band 3 showed the highest negative binding energy with heparin. Therefore, this protein was subjected to detailed docking (methods in supplementary section). The highest negative binding energy docked conformation of band3 protein with heparin was subjected to Molecular dynamic (MD) simulation following procedure as detailed in supplementary section for further analysis. MD was performed using the GROningen MAchine for Chemical Simulations (GROMACS) Software (v 2.1) (Supplementary Fig.1). Different parameters like potential energy, kinetic energy, root mean square deviation (RMSD), radius of gyration, and hydrogen bonds were checked with respect to time, and the representative graphs are shown (Fig. 1). The RMSD curves indicated the stability of the simulated complex after 3 ns. The radius of gyration was stable throughout the runtime of 5 ns. On average, the hydrogen bonds were between 8 and 11 in number throughout the runtime. This signifies interaction between heparin and the protein. Pymol tool was used to analyze the binding interactions. Most of the residues involved in hydrogen bonds formation were similar before and after MD simulations. However, change in interacting residues from Lys539 and Lys851 (before MD simulation) to Thr727 and Thr728 (after MD simulation) was observed. This signifies that even though there is change in interaction residues, molecular interactions are not affected as hydrogen bonds are formed following MD simulation. In silico analysis revealed that heparin interacts with the critical residues of Band 3 protein via hydrogen bonds. Some of the interacting residues of hydrogen bonds are
Indian Journal of Clinical Biochemistry, 2020
w) contains supplementary material, which is available to authorized users.
Molecular Biology Reports, 2018
Sequences in the stem-loop part of 16S ribosomal RNA (rRNA) are considered to be crucial for pred... more Sequences in the stem-loop part of 16S ribosomal RNA (rRNA) are considered to be crucial for predicting antibiotic resistance. Mutant sequences have been reported to be helpful in the prediction of spectinomycin resistance. It is expected that such mutations alter the 16S rRNA stem-loop conformation, which affects antibiotic binding. Metagenomic database provides 16S ribosomal DNA sequences isolated from environmental samples. Using in silico tools, we observed that the existence of specific mutation does not alter the stem-loop structure of 16S rRNA along with its three-dimensional conformation. Our observation suggests that the three-dimensional structure is a better guide to understand whether a specific mutation can cause spectinomycin resistance.
Molecular biology reports, Jan 18, 2018
Human serum albumin (HSA) is a major plasma protein and binding of drugs with this plasma protein... more Human serum albumin (HSA) is a major plasma protein and binding of drugs with this plasma protein has a great importance. It possess esterase activity which can cleave the drugs containing ester bond and thus, can regulate the effect of drugs. Till date no systematic study has been done to analyse binding of such drugs and to compare the results with the drugs which do not have ester bond. Therefore, in the present study two different categories-ester and non-ester drugs have been considered to analyse their interaction with HSA at two principle drug binding sites using molecular modelling tools. It is observed that the drugs irrespective of ester or non-ester nature prefer either Sudlow site I or II by hydrogen bond and hydrophobic interactions. The information obtained from the study can assist to study pharmacokinetics of the drugs and that in turn will help in noval drug discoveries.
Current science, 2003
Endoplasmic reticulum is the major storage site for Ca2+ that is mobilized during activation of c... more Endoplasmic reticulum is the major storage site for Ca2+ that is mobilized during activation of cell func-tions. Chlortetracycline (CTC) loaded into calcium stores of fresh, isolated human blood lymphocytes was found to be sensitive to changes in H+ concentration, in addition to its ...
European Journal of Pharmacology, 2021
Research Square (Research Square), Aug 24, 2020
Vitamin D has generated interest in the context of COVID-19 pandemic. Some authorities believe th... more Vitamin D has generated interest in the context of COVID-19 pandemic. Some authorities believe that it is bene cial; others think that without proven de ciency it should not be administered. The results of clinical trial are still awaited. Therefore nothing regarding the matter is conclusively known. In this context we believe that selocalcitol, a Vitamin D analogue if administered via inhalational route, has the potential to prevent SARS-CoV2 infection. The basis of this idea is presented here.
Talanta, Mar 1, 2021
Human serum albumin (HSA) has pseudoesterase activity. So far on gel specific detection of such p... more Human serum albumin (HSA) has pseudoesterase activity. So far on gel specific detection of such property of HSA is never reported. Moreover, protein binding dyes are non-specific for albumin. However, many of such dyes are used for HSA detection. So, dye-based albumin detection on the gel is expected to generate false-positive results for HSA. In this context, we have discovered that Fast Blue BB (FBBB, 0.12%) stains specifically HSA pseudoesterase activity with 2 Naphthyl acetate (2NA) as an ester substrate. Further, neostigmine has not inhibited the pseudoesterase activity associated with HSA. Neostigmine is a known inhibitor of many true esterases like acetylcholinesterase. So, neostigmine addition offers specificity to the method developed for staining of HSA. Additionally, 2NA stains HSA better than bovine serum albumin (BSA). Exploring all these novel findings, we have devised a simple method of HSA detection on the gel, accurately where other esterases are not detected. To the best of our knowledge, our method is the first to detect HSA pseudoesterase activity specifically on gel without getting interfered by any other esterase activity. The method detects HSA better than BSA. We feel that this method will go a long way for the specific detection of HSA on the gel. It is also relevant for understanding the purity of donor human milk matrix and pharmaceutical preparation of HSA. Our method can detect 7 μM of added HSA in human urine. Therefore, our method can be proceeded further for microalbuminuria detection in days to come.
Biochimie, Nov 1, 2018
Erythrocyte acetylcholinesterase (AChE) is a preferred biomarker for the detection of organophosp... more Erythrocyte acetylcholinesterase (AChE) is a preferred biomarker for the detection of organophosphorus poisoning. Acetylthiocholine (ATCh) is the most popular substrate for the detection of AChE activity. However, oximolysis is a prominent feature with ATCh. In this context, we have searched alternative substrates for AChE using in silico tools for screening of a better substrate. The in silico approach was performed to understand the fitness and the Total Interaction Energy (TIE) of substrates for AChE. The alternative substrates for AChE were screened in terms of high Goldscore and favorable TIE in comparison to acetylcholine (ACh)-AChE complex and other relevant esterases. Among the screened substrates, 1-Naphthyl acetate (1-NA) exhibited the most favorable interaction with AChE in terms of highest TIE and corresponding high Goldscore. The Molecular Dynamic (MD) simulation of the 1-NA-AChE complex showed a stable complex formation over a period of 5 ns. The results obtained in the in silico studies were validated in vitro using pure erythrocyte AChE and hemolysate. We observed 1-NA to be a better alternative substrate for AChE than ATCh in terms of lower Km value. Its specificity appeared at least similar to ATCh. Therefore, we propose that 1-NA can be an attractive chromogenic substrate for the measurement of AChE activity, and it possess the potential to detect organophosphorus pesticide (OP) poisoning.
Elsevier eBooks, 2017
Abstract Food adulteration is a curse for mankind. It has been happening since times immemorial a... more Abstract Food adulteration is a curse for mankind. It has been happening since times immemorial and continuing in the recent times. To control such problems, various technologies have been developed. In the present work, the detection methods of food adulteration are reviewed with a focus on detection of common food adulterants.
Indian Journal of Experimental Biology, Sep 1, 2019
Hemolysate cholinesterase is currently recognized as the most preferred biomarker to detect acute... more Hemolysate cholinesterase is currently recognized as the most preferred biomarker to detect acute organophosphorus poisoning. Direct visualization of cholinesterase activity on polyacrylamide gels is routinely practiced using acetylthiocholine as a substrate. Overnight incubation with the staining solution is required to understand the enzyme activity bands on gels. Therefore, the need arises to explore rapid detection methods, which can specifically detect hemolysate cholinesterase on polyacrylamide gels. Here, we have explored alternative substrates, such as 1-NA and 2-NA which might have the potential to behave as specific substrates for the detection of hemolysate cholinesterase activity on the gels. It is observed by the in silico studies that 1-NA bind at the active site of acetylcholinesterase akin to acetylcholine (ACh) with a better fitness score. Secondly, the hemolysate cholinesterase activity, as well as its inhibition by organophosphorus pesticides is understandable within 10 min using Fast Blue RR dye for the detection of 1-NA. The organophosphorus inhibited activity is regained in the presence of cholinesterase reactivator. Moreover, the enzyme activity bands formed using 1-NA proves the specificity of the substrate for hemolysate cholinesterase as in the presence of specific acetylcholinesterase inhibitors the band formation disappears. On the other hand, ATCh requires minimum 8-12 h staining time for detection of enzyme activity band following Karnovsky and Roots protocol. Our results prove that 1-NA is an alternative substrate of hemolysate cholinesterase which specifically detects the enzyme activity on gel rapidly. We recommend 1-NA for rapid detection of hemolysate cholinesterase activity on the gels.
Indian Journal of Clinical Biochemistry, Feb 6, 2018
Journal of Epilepsy Research, 2018
Regulatory toxicology and pharmacology : RTP, Jan 29, 2018
Metformin is a popular anti-diabetic drug currently being explored for its role in cancer and gut... more Metformin is a popular anti-diabetic drug currently being explored for its role in cancer and gut microbiome amongst other areas. Recently, Adak T et al. explicatively reviewed metformin's effects as an anti-cancer drug and a gut microbiome modulator. We feel that the authors have not adequately addressed some of the key concerns around metformin in their report and in this correspondence, we seek to add some of the issues that need to be addressed by researchers.
Group A streptococcus (GAS), Streptococcus pyogenes manifests plethora of diseases through its ex... more Group A streptococcus (GAS), Streptococcus pyogenes manifests plethora of diseases through its explicit virulence factors. Among these, the recently deciphered MSCRAMMs, Streptococcal collagen-like (Scls) adhesins are most studied proteins in context of their biophysically stable collagenous-sequence (Gly-X-Y) despite the difference from analogous mammalian-collagen. Based on recent evidence on collagen-mimetic Scls, we elucidated biomaterial-potential of the unmodified, recombinant Scl1 (rScl1). Initially, rScl1 trimeric- assembly yielded its stability in silico than the monomeric-unit. Thereby, rScl1 matrix characterization was confirmed in vitro. rScl1 exhibited high A549 and HepG2 cell- viability—rScl1 dose incremented to 20.0 µg/ml at time points up to 24 hr, and on 24 hr stored-dishes—deliberating it non-cytotoxic. Imploring cell-adhesion potential, we observed increased cell-counts tangential to rScl1-gradient. This affirmative prelude on rScl1 as a supporting-matrix cued its...
Bioactive Natural Products for the Management of Cancer: from Bench to Bedside, 2019
The sudden and uncontrolled proliferation of cells is a common cause of mortality. Cancer is a mu... more The sudden and uncontrolled proliferation of cells is a common cause of mortality. Cancer is a multifactorial disorder which involves both exogenous and endogenous factors for initiation, promotion and progression. The interplay between genes and environment induces genetic and epigenetic alterations to cause chronic diseases including cancers. The management of cancer is far from addressing genetic and epigenetic alterations. The major limitation of current therapy is that it affects the non-targeted tissues also. In this respect, anticancer drugs which are derived from natural resources are considered as good leads for drug development. The natural products have shown anticancer activity in various types of cancer. Thus, the use of the natural product in cancer chemotherapy is gaining attention. In this chapter, the recent plant-derived secondary metabolites with potential for therapeutic management of cancer are discussed.
Journal of Pharmacy and Bioallied Sciences
Background: We investigated the pharmacokinetic behavior of pyrazinamide (PZA) and pyrazinoic aci... more Background: We investigated the pharmacokinetic behavior of pyrazinamide (PZA) and pyrazinoic acid (PA) in the presence of carbon-tetrachloride (CCl4) plus antitubercular treatment (ATT) drug-induced liver injury (DILI) in rats. Methods: Thirty rats utilized in the experiment were separated equally into five groups. Each rat was injected with 0.5 ml/kg CCl4 intra-peritoneal injection on day zero. Group, I rats did receive only CCl4 (single i.p. injection, 0.5 ml/Kg in olive oil in a 1:1 ratio). Groups II, III, IV, and V did receive daily oral PZA, PZA plus isoniazid (INH), rifampicin (RMP) plus pyrazinamide (PZA), and three drugs together, respectively, for 21-days. Pharmacokinetic sampling was performed at 0, 0.5,1,3,6,12 and 24 hours post-dosing on day-20. Liver function test (LFT) was assessed at days 0,1,7, and 21 days after CCl4 and ATT administration, and rats were sacrificed on the last experiment day. Results: ATT treatment maintained the liver function changes initiated by ...
Indian Journal of Thoracic and Cardiovascular Surgery
Heparin is the most commonly used anticoagulant for patients undergoing cardiothoracic surgery re... more Heparin is the most commonly used anticoagulant for patients undergoing cardiothoracic surgery requiring cardiopulmonary bypass (CPB). Apart from the intravenous route and intracardiac route as cardioplegia fluid, it is also used to coat CPB circuits. Various components of the CPB circuit cause hemolysis at a different rate. Heparin-coated polyvinyl chloride (PVC) tubing causes more hemolysis, but it is considered by some authorities as sublethal [1]. To date, there is no focused investigation on heparin-induced hemolysis. Particularly the interaction of heparin with erythrocyte membrane protein is an unknown area. Therefore, in the instant work, we investigated heparin-induced hemolysis and studied the binding of heparin with erythrocyte membrane proteins. We used Autodock 4.2 for predicting the interaction of heparin with different erythrocyte integral membrane proteins. The 3-D structure of proteins and heparin were obtained from the structural database (Protein Data Bank). The docking was performed using the Lamarckian genetic algorithm (LGA) by applying default parameters. The grid center for proteins was selected as mentioned in Table 1 (supplementary section). The details of the docking simulation protocol are mentioned in the supplementary section. We observed strong binding interactions of heparin with all the chosen erythrocyte menbrane proteins, namely band 3, Glucose transporter 1 (GLUT1), Urea Transporter 1, Aquaporin 1, Cluster of Differentiation 47 (CD 47), and Acetylcholinesterase (AChE) (Table 1; supplementary section mentions the docking score in the form of interaction energy). Among all the proteins, Band 3 showed the highest negative binding energy with heparin. Therefore, this protein was subjected to detailed docking (methods in supplementary section). The highest negative binding energy docked conformation of band3 protein with heparin was subjected to Molecular dynamic (MD) simulation following procedure as detailed in supplementary section for further analysis. MD was performed using the GROningen MAchine for Chemical Simulations (GROMACS) Software (v 2.1) (Supplementary Fig.1). Different parameters like potential energy, kinetic energy, root mean square deviation (RMSD), radius of gyration, and hydrogen bonds were checked with respect to time, and the representative graphs are shown (Fig. 1). The RMSD curves indicated the stability of the simulated complex after 3 ns. The radius of gyration was stable throughout the runtime of 5 ns. On average, the hydrogen bonds were between 8 and 11 in number throughout the runtime. This signifies interaction between heparin and the protein. Pymol tool was used to analyze the binding interactions. Most of the residues involved in hydrogen bonds formation were similar before and after MD simulations. However, change in interacting residues from Lys539 and Lys851 (before MD simulation) to Thr727 and Thr728 (after MD simulation) was observed. This signifies that even though there is change in interaction residues, molecular interactions are not affected as hydrogen bonds are formed following MD simulation. In silico analysis revealed that heparin interacts with the critical residues of Band 3 protein via hydrogen bonds. Some of the interacting residues of hydrogen bonds are
Indian Journal of Clinical Biochemistry, 2020
w) contains supplementary material, which is available to authorized users.
Molecular Biology Reports, 2018
Sequences in the stem-loop part of 16S ribosomal RNA (rRNA) are considered to be crucial for pred... more Sequences in the stem-loop part of 16S ribosomal RNA (rRNA) are considered to be crucial for predicting antibiotic resistance. Mutant sequences have been reported to be helpful in the prediction of spectinomycin resistance. It is expected that such mutations alter the 16S rRNA stem-loop conformation, which affects antibiotic binding. Metagenomic database provides 16S ribosomal DNA sequences isolated from environmental samples. Using in silico tools, we observed that the existence of specific mutation does not alter the stem-loop structure of 16S rRNA along with its three-dimensional conformation. Our observation suggests that the three-dimensional structure is a better guide to understand whether a specific mutation can cause spectinomycin resistance.
Molecular biology reports, Jan 18, 2018
Human serum albumin (HSA) is a major plasma protein and binding of drugs with this plasma protein... more Human serum albumin (HSA) is a major plasma protein and binding of drugs with this plasma protein has a great importance. It possess esterase activity which can cleave the drugs containing ester bond and thus, can regulate the effect of drugs. Till date no systematic study has been done to analyse binding of such drugs and to compare the results with the drugs which do not have ester bond. Therefore, in the present study two different categories-ester and non-ester drugs have been considered to analyse their interaction with HSA at two principle drug binding sites using molecular modelling tools. It is observed that the drugs irrespective of ester or non-ester nature prefer either Sudlow site I or II by hydrogen bond and hydrophobic interactions. The information obtained from the study can assist to study pharmacokinetics of the drugs and that in turn will help in noval drug discoveries.
Current science, 2003
Endoplasmic reticulum is the major storage site for Ca2+ that is mobilized during activation of c... more Endoplasmic reticulum is the major storage site for Ca2+ that is mobilized during activation of cell func-tions. Chlortetracycline (CTC) loaded into calcium stores of fresh, isolated human blood lymphocytes was found to be sensitive to changes in H+ concentration, in addition to its ...