Journal ArticleDOI
Molecular Binding and Simulation Studies of Staphylococcus aureus Superantigens with Flavonoid Compounds
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TLDR
Twenty flavonoids compounds were identified by pubchem compound database through extensive literature study and their 3D structures were obtained by submitting SMILES to CORINA tool resulting in 27 compounds which were subjected to molecular dynamics simulation using Gromacs.Abstract:
Background Superantigens of Staphylococcus aureus namely enterotoxin A, exfoliative toxin A, and Toxic shock syndrome toxin-1 cause detrimental effects on the cells of the immune system. Methods In this work, the toxins were downloaded from the Protein DataBank database and energies were minimized using KoBaMIN server. Forty flavonoids compounds were identified by pubchem compound database through extensive literature study and their 3D structures were obtained by submitting SMILES to CORINA tool. Based on Lipinski's rule of five, the molecules were filtered that resulted in 27 compounds. Molecular docking was performed for identifying the binding and interaction sites of flavonoids with the toxins using Autodock 4. Results and conclusion The docked complexes were then subjected to molecular dynamics simulation using Gromacs. The analysis revealed the stability of the complexes as indicated by three hydrogen bonds formed during the simulation time period of 20 ns.read more
Citations
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Three-Dimensional Structure Characterization and Inhibition Study of Exfoliative Toxin D From Staphylococcus aureus
TL;DR: In this paper , the authors predicted the 3D structure of exfoliative toxin D (ETD) using protein modeling techniques (software used for 3-D structure modeling comprising the MODELLER 9v19 program, SWISS-Model, and I-TESSER).
Journal ArticleDOI
Molecular docking and dynamic simulation studies of terpenoid compounds against phosphatidylinositol-specific phospholipase C from Listeria monocytogenes
TL;DR: In this article , a potential anti-bacterial drug with plant phytocompounds against phosphatidylinositol-specific phospholipase C from Listeria monocytogenes was developed.
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