ABSTRACT

Aim: To check the compatibility between NF kappa B and active compounds of withania somnifera. Materials and methods: Molecular docking simulations were performed to predict the bioactive conformations and explore the binding interactions of bioactive compounds such as withanolide analogs from Withania somnifera using computer aided techniques such as ACD lab chemsketch which is a ACD/ChemSketch Freeware is a drawing package that allows to draw chemical structures including organics, organometallics, polymers, and Markush structures, calculation of molecular properties (e.g., molecular weight, density, molar refractivity etc.), 2D and 3D structure cleaning and viewing, functionality for naming structures (fewer than 50 atoms and 3 rings), prediction of logP and GOLD – which is a protein ligand docking. Result: The standard compound reversterol has a GOLD score of 29.96 and withanolide A with the GOLD score of 53.65 forms h bonds with greater activity. Conclusion: This study concludes that Withanolide A has better h bond interaction and compatibility with NF kappa B. Futher studies is to be conducted to get a promising result against oral carcinoma. Keywords: Withania somnifera, oral carcinoma, GOLD score, molecular docking, Withanolides
Publication date: 01/08/2020

https://ijbpas.com/pdf/2020/August/MS_IJBPAS_2020_5145.pdf

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https://doi.org/10.31032/IJBPAS/2020/9.8.5145