BACKGROUND: Foxtail millet (FM; Setaria italica (L.) P.Beauv.) is known for its antioxidant and n... more BACKGROUND: Foxtail millet (FM; Setaria italica (L.) P.Beauv.) is known for its antioxidant and neuroprotective action against Alzheimer's disease (AD); hence the present study aims to screen its polyphenols to find less toxic and potentially effective anti-Alzheimer's drugs. MATERIALS AND METHODS: The details about phyto-compounds of FM and the β-secretase enzyme (BACE 1) of AD have been retrieved from the PubChem compound database and protein data bank, respectively. The Patch Dock server was used to carry out docking experiments. Initially, all the FM phytocompounds and reference drug (MK-8931) were subjected to docking, and subsequently, the best-docked complexes were selected based on their binding energy (in kcal/mol). Rule of five and adsorption, distribution, metabolism, excretion, and toxicity (ADMET) of selected compounds were analyzed using various computational tools. The final docking complexes were developed by using PyMOL. RESULTS: The molecular docking result...
AIM: The present survey work aims to explore and document the traditional healing practices of me... more AIM: The present survey work aims to explore and document the traditional healing practices of medicinal plants that have been used by the Rabha tribe of Ri-Bhoi district, Meghalaya, India. MATERIALS AND METHODS: The medico-ethno-botanical survey was carried out in densely populated areas of the Rabha tribe in Ri-Bhoi district of Meghalaya. The documentation was carried out according to the standard Local Health Traditions format developed by the Central Council for Research in Ayurvedic Sciences. Traditional knowledge of this tribe was documented through conducting personal interviews of local health practitioners during 2017–2019 along with these digital photographs of medicinal plants were also recorded. RESULTS: In the present study, a total of 17 types of disorders were treated using 28 types of medicinal plants that belong to 27 types of families. It is also found that for the treatment, herbs were mostly used among the life form of the plant (18), followed by leaves among the plant parts (28%), paste among the form of the drug (27%), and oral administration (47%) among the intake of the drug. The documented 28 medicinal plants were cross-checked with published ayurvedic classical text and other related literatures; ethnobotanical data of 12 medicinal plants were matched. CONCLUSION: The present study revealed that the preparation of medicine and mode of treatment practiced by the Rabha tribe is unique and required an urgent prerequisite for the documentation of imperiling knowledge of this tribe all over the state.
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, Jan 19, 2018
The use of phytochemicals in control of human diseases have been considerable public and scientif... more The use of phytochemicals in control of human diseases have been considerable public and scientific interest in current days. Syringic acid (SA), a phenolic compound often found in fruits and vegetables and which is synthesized via shikimic acid pathway in plants. It shows a wide range of therapeutic applications in prevention of diabetes, CVDs, cancer, cerebral ischemia; as well as it possess anti-oxidant, antimicrobial, anti-inflammatory, antiendotoxic, neuro and hepatoprotective activities. It has an effective free radical scavenger and alleviates the oxidative stress markers. The therapeutic property of SA is attributed by the presence of methoxy groups onto the aromatic ring at positions 3 and 5. The strong antioxidant activity of SA may confer its beneficial effects for human health. SA has the potential to modulate enzyme activity, protein dynamics and diverse transcription factors involved in diabetes, inflammation, cancer and angiogenesis. In vivo experimental data and hist...
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, Jan 12, 2017
Myocardial infarction (MI) is a leading major health problem with increased morbidity and mortali... more Myocardial infarction (MI) is a leading major health problem with increased morbidity and mortality worldwide. The present study investigates isoproterenol (ISO) induced MI and the beneficial role of Aegle marmelos fruit extract (AMFE) in rats. Our results indicated the significant augmentation of plasma nitric oxide (NOx) levels, C-reactive protein (CRP), homocysteine, apolipoprotein B (apo-B), cardiac tissue lipid peroxidation and liver 3-hydroxy-3 methyl glutaryl CoA (HMG-CoA) reductase activity in ISO treated rats (85mg/kg b.wt) with a concomitant decrease in plasma apolipoprotein A1 (apo-A), lipase activity, paraoxonase-1 activity and cardiac tissue taurine levels when compared with controls. However, pretreatment of ISO administered rats with AMFE (150mg/kg b.wt/day for 45 days) markedly brought the observed alterations toward near normal level indicating its protective role against MI. Further, we have extended our studies to study the interaction of important phytocompounds,...
Polo like kinases (Plks) play a multiful role in the cell cycle progression and its mis -regulati... more Polo like kinases (Plks) play a multiful role in the cell cycle progression and its mis -regulation in cancer believed as a promising anticancer-drug target. The N-terminal polo box domain(PBD) of plk1is another efficient target for potent plk1 inhibition. Natural Aristolactam analogues have show n anticancer activity,but their cellular target was unknown. In this work, molecular docking studies were performed in order to see the interaction of Aristolactam and its 11analogues with human plk1 in cancer. Results shown that among 11, three analogues exhibited good affinity to the PBD of plk1 with free energy of -8.10,-7.47 and -7.10 Kcal/mol and inhibition constant(Ki) of 1.16,3.33 and 6.61 µM. Active site residues of PBD interacting with Aristolactam analogues were Trp Abstract Polo like kinases (Plks) play a multiful role in the cell cycle progression and its mis -regulation in cancer believed as a promising anticancer-drug target. The N-terminal polo box domain(PBD) of plk1is anoth...
Network modeling and analysis in health informatics and bioinformatics, 2018
G-protein coupled receptor (GPR120) is an omega-3 fatty acid receptor that inhibits macrophage-in... more G-protein coupled receptor (GPR120) is an omega-3 fatty acid receptor that inhibits macrophage-induced tissue inflammation. Recent studies revealed GPR120 promotes colorectal carcinoma through modulation of VEGF, IL-8, PGE2, and NF-kB expression. However, three-dimensional structure of GPR120 is not yet available in Protein Data Bank (PDB). In the present study, we focused on a 3-D structural model of GPR120 has been constructed using homology modeling techniques. The structural quality of the predicted GPR120 model was verified using Procheck, Whatif, ProSA, and Verify 3D. After this chemical database of natural compounds have been constructed and screened for its druggability using molinspiration server. Molecular docking studies of natural compounds on GPR120 model revealed that silibinin (- 6.87 kcal/mol), withanolide (- 6.19 kcal/mol), limonene (- 6.17 kcal/mol), and cervical (- 6.15 kcal/mol) have shown good docking interactions with active site residues of the target. Active ...
Although BAX, which is a molecular hit squad that incentive apoptosis was found to be an attracti... more Although BAX, which is a molecular hit squad that incentive apoptosis was found to be an attractive emerging target for anticancer agents. The molecular mechanism of small molecules/peptides involved in the BAX activation was remain unknown. The present focus of the study is to identification and development of novel molecules which are precisely activates BAX mediated apoptosis. In this process we identified some syringic acid analogues associated with the BAX hydrophobic groove by a virtual-screen approach. Results from the docking studies revealed that, SA1, SA9, SA10, SA14 and SA21 analogues have shown good interaction with BAX trigger site, of which SA10 and SA14 bound specifically with Lys21 at α1 helix of BAX, a critical residue involved in BAX activation. All docking calculations of SA analogues were compared with clinically tested BH3 mimetics. In this entire in silico study, SA analogous have performed an ideal binding interactions with BAX compared to BH3 mimetics. Furthe...
Syringic acid a known plant phenolic compound and its analogues are known to possess high proteas... more Syringic acid a known plant phenolic compound and its analogues are known to possess high proteasome inhibitory activity. In the current work, we describe synthesis, characterization, DFT, docking of syringic acid (SA), analogues (SAA1 and SAA2) and biological effects were studied. Syringic acid and its analogues were docked for first time with the crystal structures of β5 proteasome of diverse eukaryotic organisms. Among all proteasomes, the humanoid proteasome showed highest degree of docking conformation and low inhibition constant (Ki). SAA2 specifically displayed binding to the N-terminal Thr1 residue in the S1 pocket of Mus musculus β5 proteasome along with threonine, lysine and arginine; conventionally involved major amino acid residues in ligand binding. The geometrical properties (B3LYP/6-31g (d, p)) and electrostatic potentials of molecules were computed using DFT calculations. A detailed molecular picture of the compounds and its interactions were obtained from NBO analysis. SA-analogues elucidated potent antioxidant activities and good antibacterial activity. In-vitro DNA binding studies revealed that all molecules had strong binds at major groove of dsDNA. In the view of medical applicability, proteasome inhibition as an important therapeutic strategy for various types of cancers, current discoveries may encourage the rational design and development of new chemical entities of syringic acid based chemotherapeutics.
BACKGROUND: Foxtail millet (FM; Setaria italica (L.) P.Beauv.) is known for its antioxidant and n... more BACKGROUND: Foxtail millet (FM; Setaria italica (L.) P.Beauv.) is known for its antioxidant and neuroprotective action against Alzheimer's disease (AD); hence the present study aims to screen its polyphenols to find less toxic and potentially effective anti-Alzheimer's drugs. MATERIALS AND METHODS: The details about phyto-compounds of FM and the β-secretase enzyme (BACE 1) of AD have been retrieved from the PubChem compound database and protein data bank, respectively. The Patch Dock server was used to carry out docking experiments. Initially, all the FM phytocompounds and reference drug (MK-8931) were subjected to docking, and subsequently, the best-docked complexes were selected based on their binding energy (in kcal/mol). Rule of five and adsorption, distribution, metabolism, excretion, and toxicity (ADMET) of selected compounds were analyzed using various computational tools. The final docking complexes were developed by using PyMOL. RESULTS: The molecular docking result...
AIM: The present survey work aims to explore and document the traditional healing practices of me... more AIM: The present survey work aims to explore and document the traditional healing practices of medicinal plants that have been used by the Rabha tribe of Ri-Bhoi district, Meghalaya, India. MATERIALS AND METHODS: The medico-ethno-botanical survey was carried out in densely populated areas of the Rabha tribe in Ri-Bhoi district of Meghalaya. The documentation was carried out according to the standard Local Health Traditions format developed by the Central Council for Research in Ayurvedic Sciences. Traditional knowledge of this tribe was documented through conducting personal interviews of local health practitioners during 2017–2019 along with these digital photographs of medicinal plants were also recorded. RESULTS: In the present study, a total of 17 types of disorders were treated using 28 types of medicinal plants that belong to 27 types of families. It is also found that for the treatment, herbs were mostly used among the life form of the plant (18), followed by leaves among the plant parts (28%), paste among the form of the drug (27%), and oral administration (47%) among the intake of the drug. The documented 28 medicinal plants were cross-checked with published ayurvedic classical text and other related literatures; ethnobotanical data of 12 medicinal plants were matched. CONCLUSION: The present study revealed that the preparation of medicine and mode of treatment practiced by the Rabha tribe is unique and required an urgent prerequisite for the documentation of imperiling knowledge of this tribe all over the state.
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, Jan 19, 2018
The use of phytochemicals in control of human diseases have been considerable public and scientif... more The use of phytochemicals in control of human diseases have been considerable public and scientific interest in current days. Syringic acid (SA), a phenolic compound often found in fruits and vegetables and which is synthesized via shikimic acid pathway in plants. It shows a wide range of therapeutic applications in prevention of diabetes, CVDs, cancer, cerebral ischemia; as well as it possess anti-oxidant, antimicrobial, anti-inflammatory, antiendotoxic, neuro and hepatoprotective activities. It has an effective free radical scavenger and alleviates the oxidative stress markers. The therapeutic property of SA is attributed by the presence of methoxy groups onto the aromatic ring at positions 3 and 5. The strong antioxidant activity of SA may confer its beneficial effects for human health. SA has the potential to modulate enzyme activity, protein dynamics and diverse transcription factors involved in diabetes, inflammation, cancer and angiogenesis. In vivo experimental data and hist...
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, Jan 12, 2017
Myocardial infarction (MI) is a leading major health problem with increased morbidity and mortali... more Myocardial infarction (MI) is a leading major health problem with increased morbidity and mortality worldwide. The present study investigates isoproterenol (ISO) induced MI and the beneficial role of Aegle marmelos fruit extract (AMFE) in rats. Our results indicated the significant augmentation of plasma nitric oxide (NOx) levels, C-reactive protein (CRP), homocysteine, apolipoprotein B (apo-B), cardiac tissue lipid peroxidation and liver 3-hydroxy-3 methyl glutaryl CoA (HMG-CoA) reductase activity in ISO treated rats (85mg/kg b.wt) with a concomitant decrease in plasma apolipoprotein A1 (apo-A), lipase activity, paraoxonase-1 activity and cardiac tissue taurine levels when compared with controls. However, pretreatment of ISO administered rats with AMFE (150mg/kg b.wt/day for 45 days) markedly brought the observed alterations toward near normal level indicating its protective role against MI. Further, we have extended our studies to study the interaction of important phytocompounds,...
Polo like kinases (Plks) play a multiful role in the cell cycle progression and its mis -regulati... more Polo like kinases (Plks) play a multiful role in the cell cycle progression and its mis -regulation in cancer believed as a promising anticancer-drug target. The N-terminal polo box domain(PBD) of plk1is another efficient target for potent plk1 inhibition. Natural Aristolactam analogues have show n anticancer activity,but their cellular target was unknown. In this work, molecular docking studies were performed in order to see the interaction of Aristolactam and its 11analogues with human plk1 in cancer. Results shown that among 11, three analogues exhibited good affinity to the PBD of plk1 with free energy of -8.10,-7.47 and -7.10 Kcal/mol and inhibition constant(Ki) of 1.16,3.33 and 6.61 µM. Active site residues of PBD interacting with Aristolactam analogues were Trp Abstract Polo like kinases (Plks) play a multiful role in the cell cycle progression and its mis -regulation in cancer believed as a promising anticancer-drug target. The N-terminal polo box domain(PBD) of plk1is anoth...
Network modeling and analysis in health informatics and bioinformatics, 2018
G-protein coupled receptor (GPR120) is an omega-3 fatty acid receptor that inhibits macrophage-in... more G-protein coupled receptor (GPR120) is an omega-3 fatty acid receptor that inhibits macrophage-induced tissue inflammation. Recent studies revealed GPR120 promotes colorectal carcinoma through modulation of VEGF, IL-8, PGE2, and NF-kB expression. However, three-dimensional structure of GPR120 is not yet available in Protein Data Bank (PDB). In the present study, we focused on a 3-D structural model of GPR120 has been constructed using homology modeling techniques. The structural quality of the predicted GPR120 model was verified using Procheck, Whatif, ProSA, and Verify 3D. After this chemical database of natural compounds have been constructed and screened for its druggability using molinspiration server. Molecular docking studies of natural compounds on GPR120 model revealed that silibinin (- 6.87 kcal/mol), withanolide (- 6.19 kcal/mol), limonene (- 6.17 kcal/mol), and cervical (- 6.15 kcal/mol) have shown good docking interactions with active site residues of the target. Active ...
Although BAX, which is a molecular hit squad that incentive apoptosis was found to be an attracti... more Although BAX, which is a molecular hit squad that incentive apoptosis was found to be an attractive emerging target for anticancer agents. The molecular mechanism of small molecules/peptides involved in the BAX activation was remain unknown. The present focus of the study is to identification and development of novel molecules which are precisely activates BAX mediated apoptosis. In this process we identified some syringic acid analogues associated with the BAX hydrophobic groove by a virtual-screen approach. Results from the docking studies revealed that, SA1, SA9, SA10, SA14 and SA21 analogues have shown good interaction with BAX trigger site, of which SA10 and SA14 bound specifically with Lys21 at α1 helix of BAX, a critical residue involved in BAX activation. All docking calculations of SA analogues were compared with clinically tested BH3 mimetics. In this entire in silico study, SA analogous have performed an ideal binding interactions with BAX compared to BH3 mimetics. Furthe...
Syringic acid a known plant phenolic compound and its analogues are known to possess high proteas... more Syringic acid a known plant phenolic compound and its analogues are known to possess high proteasome inhibitory activity. In the current work, we describe synthesis, characterization, DFT, docking of syringic acid (SA), analogues (SAA1 and SAA2) and biological effects were studied. Syringic acid and its analogues were docked for first time with the crystal structures of β5 proteasome of diverse eukaryotic organisms. Among all proteasomes, the humanoid proteasome showed highest degree of docking conformation and low inhibition constant (Ki). SAA2 specifically displayed binding to the N-terminal Thr1 residue in the S1 pocket of Mus musculus β5 proteasome along with threonine, lysine and arginine; conventionally involved major amino acid residues in ligand binding. The geometrical properties (B3LYP/6-31g (d, p)) and electrostatic potentials of molecules were computed using DFT calculations. A detailed molecular picture of the compounds and its interactions were obtained from NBO analysis. SA-analogues elucidated potent antioxidant activities and good antibacterial activity. In-vitro DNA binding studies revealed that all molecules had strong binds at major groove of dsDNA. In the view of medical applicability, proteasome inhibition as an important therapeutic strategy for various types of cancers, current discoveries may encourage the rational design and development of new chemical entities of syringic acid based chemotherapeutics.
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