Abstract

TO DESIGN, MOLECULAR DOCKING AND IN-SILICO ADME SCREENING OF HETEROCYCLIC COMPOUNDS FOR ANTIMICROBIAL ACTIVITY

*Labhade Pooja Balu, Jadhav Pooja Subhash, Khandale Gayatri Anilkumar, Dhondage Manasi Prabhakar, Chandgude Siddhi Vikas and Kale Gayatri Kailas

Abstract

A key element of the molecular modeling system which demonstrates the ligand-protein interaction is molecular docking. Molecular docking is based on a process related to silico structure-based drug discovery that is frequently used. Which is Detecting a ligand's low-energy binding modes within a referred-structural receptor's active site is known as docking. A number of new substituted benzimidazole compounds were created with antibacterial properties in mind. docking studies and oral bioavailability scores obtained through the investigation of Lipinski's rule. The Pyrx program is used for molecular docking. The Pyrx program showed the score for the new compounds that indicated good activity in comparison to the standard drug (Thiabendazole). And used also Drug Discovery studio for Visualization of 2D and 3D structure of substituted Benzimidazole derivatives with enzyme (PDB ID: 6CR2). Therefore, compounds that were designed were examined for their ability to be absorbed, distributed, metabolized, and excreted. They showed promising qualities that could make them suitable candidates for oral drugs.

Keywords: Substituted Benzimidazole, Molecular docking, protein (PDB ID: 6CR2). ADME study. Antibacterial properties.