jagat C borah - Academia.edu (original) (raw)
Papers by jagat C borah
Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests.... more Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests. The FK506-binding protein, encoded by the <i>FKBP5</i> gene, is responsible for stress and metabolic-related disorders, including cancer. In addition, the FKBD-I domain of the protein is a potential target for endocrine-related physiological diseases. In the present study, a set of natural compounds from the ZINC database was screened against FKBP51 protein using <i>in silico</i> strategy, namely pharmacophore modeling, molecular docking, and molecular dynamic simulation. A protein–ligand-based pharmacophore model workflow was employed to identify small molecules. The resultant compounds were then assessed for their toxicity using ADMET prediction. Based on ADMET prediction, 4768 compounds were selected for molecular docking to elucidate their binding mode. Based on the binding energy, 857 compounds were selected, and their Similarity Tanimoto coefficient was cal...
Journal of Biomolecular Structure and Dynamics, 2021
Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests.... more Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests. The FK506-binding protein, encoded by the FKBP5 gene, is responsible for stress and metabolic-related disorders, including cancer. In addition, the FKBD-I domain of the protein is a potential target for endocrine-related physiological diseases. In the present study, a set of natural compounds from the ZINC database was screened against FKBP51 protein using in silico strategy, namely pharmacophore modeling, molecular docking, and molecular dynamic simulation. A protein-ligand-based pharmacophore model workflow was employed to identify small molecules. The resultant compounds were then assessed for their toxicity using ADMET prediction. Based on ADMET prediction, 4768 compounds were selected for molecular docking to elucidate their binding mode. Based on the binding energy, 857 compounds were selected, and their Similarity Tanimoto coefficient was calculated, followed by clustering according to Jarvis-Patrick clustering methods (Jarp). The clustered singletons resulted in 14 hit compounds. The top 05 hit compounds and 05 known compounds were then subjected to 100 ns MD simulation to check the stability of complexes. The study revealed that the selected complexes are stable throughout the 100 ns simulation; for FKBD-I (4TW6), crystal structure compared with FKBP-51 (1KT0) crystal structure. Finally, the binding free energies of the hit complexes were calculated using molecular mechanics energies combined with Poisson-Boltzmann. The data reveal that all the complexes show negative BFEs, indicating a good affinity of the hit compounds to the protein. The top five compounds are, therefore, potential inhibitors for FKBP51.
European Journal of Pharmaceutical Sciences, 2021
Journal of Ethnopharmacology, 2016
Life Sciences, 2015
Scutellaria discolor Colebr. has been extensively used in traditional medicine against several di... more Scutellaria discolor Colebr. has been extensively used in traditional medicine against several diseases. The purpose of this study was to investigate the anticancer potential of S. discolor and to isolate the bioactive principle responsible for the anticancer activity. Cytotoxicity experiments were performed on cancer and normal cells using MTT assay. The mechanism of cell death was evaluated using real time PCR array, fluorescence microscopy, flow cytometry and Western blotting. MTT assay guided isolation (partition and column chromatography) was performed to identify the antiproliferative principle. Quantification of the active principle was done using HPLC. Acetone extract of S. discolor (SDE) inhibited the growth and survival of cancer cells to varying degree, but the inhibition was found to be maximum in cervical cancer cell lines. There was no significant toxicity induced to normal cells. The cell death was mediated through apoptosis. There was increased mitochondrial membrane depolarization, expression of Bax, caspase-9, caspase-3 and cleaved-PARP indicating that SDE-induced caspase dependent apoptosis in HeLa cells. Moreover, SDE caused cell cycle arrest in G2 phase in HeLa cells. Cytotoxicity guided fractionation of SDE led to the isolation of chrysin as the active principle responsible for the antiproliferative activity for cervical cancer cells. Interestingly, chrysin was the major phytochemical constituent present in S. discolor. S. discolor is an important anticancer plant and a new source of chrysin.
Archives of Biochemistry and Biophysics, 2021
Oxidative stress resulting from the depletion of glutathione (GSH) level plays a vital role in ge... more Oxidative stress resulting from the depletion of glutathione (GSH) level plays a vital role in generating various degenerative diseases, including type 2 diabetes (T2D). We tested the hypothesis that depleted glutathione levels can be enhanced and the impaired glucose metabolism can be prevented by supplementing Allium hookeri, a herb rich in organosulfur compounds, in a High Fat (HF) diet-induced T2D Male Sprague Dawley rat model. The experimental rats were divided into three groups (n = 6), namely normal diet, high-fat diet, and high-fat diet treated with A.hookeri methanolic leaf extract (250 mg/kg). Consumption of HF diet along with the plant extract resulted in significant reduction of the body weight (7.08%-14.89%) and blood glucose level (6.5%-16.4%) from the 13th week onward. There was a significant decrease in reactive oxygen species, oxidized glutathione (GSSG) levels, and an increase in GSH level in skeletal muscle tissues supplemented with the plant extract. The protein expressions of the signaling molecules such as GCLC and GR involved in GSH synthesis and of GLUT4 in glucose transport were also upregulated in the skeletal muscle tissues of the plant extract-treated group. Results of in vitro studies with muscle cell line (L6) further demonstrated the beneficial effect of the plant extract in increasing glucose uptake and maintaining the GSH/GSSH equilibrium via regulation of protein expression of GCLC/GR/GLUT4 signaling molecules in sodium palmitate (0.75 mM) treated cells. Overall this study suggests that dietary supplementation with Allium hookeri, can restore the glutathione level and regulate the blood glucose level in T2D.
L'invention concerne d'une maniere generale des composes et des compositions comprenant u... more L'invention concerne d'une maniere generale des composes et des compositions comprenant un ou plusieurs analogues de diphenylethylene, diphenylethylyne, et d'azobenzene. Ces composes sont utilises pour traiter des maladies associees a l'activite de NF-kB et de p53, telles que le cancer et les maladies inflammatoires.
Letters in Organic Chemistry, 2007
Current Science, 2015
Shikimic acid (SA) is the key intermediate in the common pathway of aromatic amino acid biosynthe... more Shikimic acid (SA) is the key intermediate in the common pathway of aromatic amino acid biosynthesis (the shikimate pathway). The benzene ring, the basic unit of all aromatic compounds, is formed in plants and microorganisms through the shikimate pathway and the intermediate SA is an extremely essential compound in plants and microbes. The most important use of SA is as a substrate for the chemical synthesis of the drug oseltamivir, commercially known as Tamiflu ® , an efficient inhibitor of the human influenza virus H1N1 of swine origin, seasonal influenza virus types A and B, and avian influenza virus H5N1. The fruits of the Chinese star anise ( Illicium verum ) contain SA to the extent of 17.14% on dry wt. basis and this is now the main source for commercial production of SA. The demand for Tamiflu ® has increased tremendously and the pharmaceutical industry is unable to meet this demand due to shortage of SA. Therefore, significant attention needs to be paid towards the developm...
Chemistry & Biology, 2011
Frontiers in Pharmacology
Fatty liver is one of the most common metabolic syndrome affecting the global population. Present... more Fatty liver is one of the most common metabolic syndrome affecting the global population. Presently, limited treatment modalities with symptomatic approach are available for alleviating fatty liver. Traditional and herbal treatment modalities have shown evidence to improve the disease pathology. In the present research work, evaluation of a selected medicinal plant Lysimachia candida Lindl. was carried out to investigate its beneficial effects on fatty liver disease in rats. Male Sprague Dawley (SD) rats were fed with high-fat high-fructose diet to induce fatty liver phenotypes. After induction for 15 weeks, methanolic extract of Lysimachia candida Lindl. (250 mg/kg b. w. p. o.) was administrated to the rats daily for the next 17 weeks. Blood samples were collected at different time points to analyze fasting blood glucose levels and relevant biochemical parameters important for the assessment of metabolic disease phenotypes. Liquid chromatography-mass spectrometry (LC-MS) based meta...
Tetrahedron Letters, 2004
Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests.... more Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests. The FK506-binding protein, encoded by the <i>FKBP5</i> gene, is responsible for stress and metabolic-related disorders, including cancer. In addition, the FKBD-I domain of the protein is a potential target for endocrine-related physiological diseases. In the present study, a set of natural compounds from the ZINC database was screened against FKBP51 protein using <i>in silico</i> strategy, namely pharmacophore modeling, molecular docking, and molecular dynamic simulation. A protein–ligand-based pharmacophore model workflow was employed to identify small molecules. The resultant compounds were then assessed for their toxicity using ADMET prediction. Based on ADMET prediction, 4768 compounds were selected for molecular docking to elucidate their binding mode. Based on the binding energy, 857 compounds were selected, and their Similarity Tanimoto coefficient was cal...
Journal of Biomolecular Structure and Dynamics, 2021
Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests.... more Over the years, FK506-binding proteins have been targeted for different pharmaceutical interests. The FK506-binding protein, encoded by the FKBP5 gene, is responsible for stress and metabolic-related disorders, including cancer. In addition, the FKBD-I domain of the protein is a potential target for endocrine-related physiological diseases. In the present study, a set of natural compounds from the ZINC database was screened against FKBP51 protein using in silico strategy, namely pharmacophore modeling, molecular docking, and molecular dynamic simulation. A protein-ligand-based pharmacophore model workflow was employed to identify small molecules. The resultant compounds were then assessed for their toxicity using ADMET prediction. Based on ADMET prediction, 4768 compounds were selected for molecular docking to elucidate their binding mode. Based on the binding energy, 857 compounds were selected, and their Similarity Tanimoto coefficient was calculated, followed by clustering according to Jarvis-Patrick clustering methods (Jarp). The clustered singletons resulted in 14 hit compounds. The top 05 hit compounds and 05 known compounds were then subjected to 100 ns MD simulation to check the stability of complexes. The study revealed that the selected complexes are stable throughout the 100 ns simulation; for FKBD-I (4TW6), crystal structure compared with FKBP-51 (1KT0) crystal structure. Finally, the binding free energies of the hit complexes were calculated using molecular mechanics energies combined with Poisson-Boltzmann. The data reveal that all the complexes show negative BFEs, indicating a good affinity of the hit compounds to the protein. The top five compounds are, therefore, potential inhibitors for FKBP51.
European Journal of Pharmaceutical Sciences, 2021
Journal of Ethnopharmacology, 2016
Life Sciences, 2015
Scutellaria discolor Colebr. has been extensively used in traditional medicine against several di... more Scutellaria discolor Colebr. has been extensively used in traditional medicine against several diseases. The purpose of this study was to investigate the anticancer potential of S. discolor and to isolate the bioactive principle responsible for the anticancer activity. Cytotoxicity experiments were performed on cancer and normal cells using MTT assay. The mechanism of cell death was evaluated using real time PCR array, fluorescence microscopy, flow cytometry and Western blotting. MTT assay guided isolation (partition and column chromatography) was performed to identify the antiproliferative principle. Quantification of the active principle was done using HPLC. Acetone extract of S. discolor (SDE) inhibited the growth and survival of cancer cells to varying degree, but the inhibition was found to be maximum in cervical cancer cell lines. There was no significant toxicity induced to normal cells. The cell death was mediated through apoptosis. There was increased mitochondrial membrane depolarization, expression of Bax, caspase-9, caspase-3 and cleaved-PARP indicating that SDE-induced caspase dependent apoptosis in HeLa cells. Moreover, SDE caused cell cycle arrest in G2 phase in HeLa cells. Cytotoxicity guided fractionation of SDE led to the isolation of chrysin as the active principle responsible for the antiproliferative activity for cervical cancer cells. Interestingly, chrysin was the major phytochemical constituent present in S. discolor. S. discolor is an important anticancer plant and a new source of chrysin.
Archives of Biochemistry and Biophysics, 2021
Oxidative stress resulting from the depletion of glutathione (GSH) level plays a vital role in ge... more Oxidative stress resulting from the depletion of glutathione (GSH) level plays a vital role in generating various degenerative diseases, including type 2 diabetes (T2D). We tested the hypothesis that depleted glutathione levels can be enhanced and the impaired glucose metabolism can be prevented by supplementing Allium hookeri, a herb rich in organosulfur compounds, in a High Fat (HF) diet-induced T2D Male Sprague Dawley rat model. The experimental rats were divided into three groups (n = 6), namely normal diet, high-fat diet, and high-fat diet treated with A.hookeri methanolic leaf extract (250 mg/kg). Consumption of HF diet along with the plant extract resulted in significant reduction of the body weight (7.08%-14.89%) and blood glucose level (6.5%-16.4%) from the 13th week onward. There was a significant decrease in reactive oxygen species, oxidized glutathione (GSSG) levels, and an increase in GSH level in skeletal muscle tissues supplemented with the plant extract. The protein expressions of the signaling molecules such as GCLC and GR involved in GSH synthesis and of GLUT4 in glucose transport were also upregulated in the skeletal muscle tissues of the plant extract-treated group. Results of in vitro studies with muscle cell line (L6) further demonstrated the beneficial effect of the plant extract in increasing glucose uptake and maintaining the GSH/GSSH equilibrium via regulation of protein expression of GCLC/GR/GLUT4 signaling molecules in sodium palmitate (0.75 mM) treated cells. Overall this study suggests that dietary supplementation with Allium hookeri, can restore the glutathione level and regulate the blood glucose level in T2D.
L'invention concerne d'une maniere generale des composes et des compositions comprenant u... more L'invention concerne d'une maniere generale des composes et des compositions comprenant un ou plusieurs analogues de diphenylethylene, diphenylethylyne, et d'azobenzene. Ces composes sont utilises pour traiter des maladies associees a l'activite de NF-kB et de p53, telles que le cancer et les maladies inflammatoires.
Letters in Organic Chemistry, 2007
Current Science, 2015
Shikimic acid (SA) is the key intermediate in the common pathway of aromatic amino acid biosynthe... more Shikimic acid (SA) is the key intermediate in the common pathway of aromatic amino acid biosynthesis (the shikimate pathway). The benzene ring, the basic unit of all aromatic compounds, is formed in plants and microorganisms through the shikimate pathway and the intermediate SA is an extremely essential compound in plants and microbes. The most important use of SA is as a substrate for the chemical synthesis of the drug oseltamivir, commercially known as Tamiflu ® , an efficient inhibitor of the human influenza virus H1N1 of swine origin, seasonal influenza virus types A and B, and avian influenza virus H5N1. The fruits of the Chinese star anise ( Illicium verum ) contain SA to the extent of 17.14% on dry wt. basis and this is now the main source for commercial production of SA. The demand for Tamiflu ® has increased tremendously and the pharmaceutical industry is unable to meet this demand due to shortage of SA. Therefore, significant attention needs to be paid towards the developm...
Chemistry & Biology, 2011
Frontiers in Pharmacology
Fatty liver is one of the most common metabolic syndrome affecting the global population. Present... more Fatty liver is one of the most common metabolic syndrome affecting the global population. Presently, limited treatment modalities with symptomatic approach are available for alleviating fatty liver. Traditional and herbal treatment modalities have shown evidence to improve the disease pathology. In the present research work, evaluation of a selected medicinal plant Lysimachia candida Lindl. was carried out to investigate its beneficial effects on fatty liver disease in rats. Male Sprague Dawley (SD) rats were fed with high-fat high-fructose diet to induce fatty liver phenotypes. After induction for 15 weeks, methanolic extract of Lysimachia candida Lindl. (250 mg/kg b. w. p. o.) was administrated to the rats daily for the next 17 weeks. Blood samples were collected at different time points to analyze fasting blood glucose levels and relevant biochemical parameters important for the assessment of metabolic disease phenotypes. Liquid chromatography-mass spectrometry (LC-MS) based meta...
Tetrahedron Letters, 2004