In-Silico Molecular Docking Studies of Some Imidazole Based Derivatives on Mapk Inhibitor (PDB ID- 1a9u) Against Inflammation

Abstract

Introduction: In the present work, molecular docking analysis was conducted on proposed protein derivatives from the protein data bank using the Auto Dock for Docking programme. study on protein binding affinity using imidazole derivatives and the MAPKs. Target-oriented virtual screening of ligands under investigation with adaptable molecular docking techniques.

Methods: In the present work, molecular docking analysis was conducted on proposed protein derivatives from the protein data bank using the Auto Dock for Docking programme. study on protein binding affinity using imidazole derivatives and the MAPKs.

Objective: Target-oriented virtual screening of ligands under investigation with adaptable molecular docking techniques. Using the AutoDock 4.2 programme, a number of molecules associated with imidazole were investigated for molecular docking, acute prediction, and ADMET analysis.

Results: According to docking research, these molecules have at least one hydrogen bond stabilising them.   Docking score, ADMET analysis, acute toxicity prediction, and structural location of ligands in the active MAPKs site enzyme was found to positively correlate, supporting the viability of target-based virtual screening as a way to expedite pharmacological screening. By meticulously replicating the prior pharmacological experiment's circumstances.

Conclusions:: we are able to compare the outcomes and talk about certain commonalities in how molecule fragments affect inflammation action. Docking score, ADMET analysis, acute toxicity prediction, and structural location of ligands in the active MAPKs  site enzyme were found to positively correlate, supporting the viability of target-based virtual screening as a way to expedite pharmacological screening.