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VOL. 6, ISSUE 6 (2021)
In silico molecular docking studies on medicinally active compounds present in Mollugo cerviana (L.) Ser
Authors
P Padmapriya, S Maneemegalai
Abstract
The molecular docking of selective biologically active compounds (ligands) contained in the plant extract of Mollugo cerviana with (Protein) Glycogen synthase kinase 3β shortly known as GSK3β a receptor enzyme which is playing an active role in the process of inflammation and fibrosis was carried out and the binding modes, conformations, intermolecular interactions and various docking parameters were evaluated. The ligands preferred under this study are Phytol, Decanoic acid and Farnesol. Auto Dock 4.2 (version 4.2) was used as molecular-docking tool to carry out the docking simulations. The structure of Ligands and protein were retrieved from RCSB PDB (Protein Data Bank) and Pub chem websites. The study revealed the ability of the ligands to bind with the receptor GSK-3β at the binding site generating stable complexes. The Protein–Ligand Interaction studies revealed hydrophobic interactions in all the three complexes. Hydrogen bonding is noticed in Decanoic acid and Farnesol. The negative and low value of free energy of binding indicates a strong favourable binding affinity between the protein and the ligands. The results revealed that Decanoic acid is able to form a stable complex with the receptor enzyme GSK-3β when compared with other two ligands.
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Pages:1458-1463
How to cite this article:
P Padmapriya, S Maneemegalai "<em>In silico</em> molecular docking studies on medicinally active compounds present in <em>Mollugo cerviana</em> (L.) Ser ". International Journal of Botany Studies, Vol 6, Issue 6, 2021, Pages 1458-1463
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