<i>In-silico</i> based discovery of potential Keap1 inhibitors using the strategies of pharmacophore screening, molecular docking, and MD simulation studies.

ABSTRACT:

Introduction

The main objective of this research is to identify potential leads for developing potent Keap1 inhibitors.

Methods

In the current research article, in-silico methods have been employed to discover potential Keap1 inhibitors. 3D-QSAR was generated using the ChemBL database of Keap1 inhibitors with IC₅₀. The best pharmacophore was selected for the screening of three different libraries namely Asinex, MiniMaybridge, and Zinc. The molecules screened from the databases were filtered through druggability rules and molecular docking studies. The best binding molecules obtained after docking studies were subjected to physicochemical properties toxicity determination by in-silico methods. The best hits were studied for stability in the cavity of

SUBMITTER: Singh E 

PROVIDER: S-EPMC12008509 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature