The present investigation is subjected to comprehensive phytoestrogen analysis from Senna occidentalis pre-winter and winter seasonal pods using LC-MS and NMR. The analysis of the extracts revealed the presence of many phytoestrogens. Furthermore, molecular docking studies were employed for the investigation of the in-silico interactions between the isolated phytoestrogens and PPAR-?. The results of the molecular docking study demonstrated that among the identified compounds, PPAR-? exhibited...
[NMR paper] Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies
Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies
Aberrant fucosylation is the hallmark of malignant cell transformation, leading to many cellular events, such as uncontrolled cell proliferation, angiogenesis, tumor cell invasion, and metastasis. This increased fucosylation is caused due to the over-expression of fucosyltransferases (FUTs) that catalyzes the transfer of the fucose (Fuc) residue from GDP-fucose (donor substrate) to various oligosaccharides, glycoproteins, and glycolipids (acceptor substrates). Hence,...
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11-06-2024 05:25 AM
[NMR paper] Insights into the molecular interactions between urease subunit gamma from MRSA and drugs: an integrative approach by STD-NMR and molecular docking studies
Insights into the molecular interactions between urease subunit gamma from MRSA and drugs: an integrative approach by STD-NMR and molecular docking studies
Staphylococcus aureus, an important human pathogen, is developing resistance against a wide range of antibiotics. The antibiotic resistance in S. aureus has created the need to identify new drug targets, and to develop new drugs candidates. In the current study, urease subunit gamma from Methicillin Resistant Staphylococcus aureus (MRSA 252) was studied as a potential drug target, through protein-ligand interactions. Urease is the main...
[NMR paper] Chiral 2-phenyl-3-hydroxypropyl esters as PKC-alpha modulators: HPLC enantioseparation, NMR absolute configuration assignment, and molecular docking studies
Chiral 2-phenyl-3-hydroxypropyl esters as PKC-alpha modulators: HPLC enantioseparation, NMR absolute configuration assignment, and molecular docking studies
Protein kinase C (PKC) isoforms play a pivotal role in the regulation of numerous cellular functions, making them extensively studied and highly attractive drug targets. In our previous work, we identified in racemate 1-2, based on the 2-benzyl-3-hydroxypropyl ester scaffold, two new potent and promising PKC? and PKC? ligands, targeting the C1 domain of these two kinases. Herein, we report the resolution of the racemates by...
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12-29-2021 03:18 AM
[NMR paper] GC-MS- and NMR-Based Metabolomics and Molecular Docking Reveal the Potential Alpha-Glucosidase Inhibitors from Psychotria malayana Jack Leaves
GC-MS- and NMR-Based Metabolomics and Molecular Docking Reveal the Potential Alpha-Glucosidase Inhibitors from Psychotria malayana Jack Leaves
Psychotria malayana Jack leaf, known in Indonesia as "daun salung", is traditionally used for the treatment of diabetes and other diseases. Despite its potential, the phytochemical study related to its anti-diabetic activity is still lacking. Thus, this study aimed to identify putative inhibitors of ?-glucosidase, a prominent enzyme contributing to diabetes type 2 in P. malayana leaf extract using gas chromatography-mass spectrometry (GC-MS)- and...
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10-25-2021 10:32 PM
[NMR paper] Conformational Analysis of a High-Mannose-Type Oligosaccharide Displaying Glucosyl Determinant Recognised by Molecular Chaperones Using NMR-Validated Molecular Dynamics Simulation.
Conformational Analysis of a High-Mannose-Type Oligosaccharide Displaying Glucosyl Determinant Recognised by Molecular Chaperones Using NMR-Validated Molecular Dynamics Simulation.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-7315-19-Wiley_FullText_120x30_orange.png Related Articles Conformational Analysis of a High-Mannose-Type Oligosaccharide Displaying Glucosyl Determinant Recognised by Molecular Chaperones Using NMR-Validated Molecular Dynamics Simulation.
Chembiochem. 2017 Feb 16;18(4):396-401
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[NMR paper] Comparative analysis the binding affinity of mycophenolic sodium and meprednisone with human serum albumin: insight by NMR relaxation data and docking simulation.
Comparative analysis the binding affinity of mycophenolic sodium and meprednisone with human serum albumin: insight by NMR relaxation data and docking simulation.
Related Articles Comparative analysis the binding affinity of mycophenolic sodium and meprednisone with human serum albumin: insight by NMR relaxation data and docking simulation.
Chem Biol Interact. 2016 Feb 15;
Authors: Ma X, He J, Yan J, Wang Q, Li H
Abstract
Mycophenolic sodium is an immunosuppressive agent that is always combined administration with corticosteroid...
LC-MS, NMR analysis, molecular docking and simulation studies of phytoestrogen from Senna occidentalis L. pods against PPAR-alpha protein
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