Abstract

MOLECULAR DOCKING AND IN-SILICO ADME SCREENING OF BENZIMIDAZOLE DERIVATIVES FOR ANTIMICROBIAL ACTIVITY

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

ABSTRACT

Structure-based drug design is one of the most important approaches for rational drug design. In the present study, Drug likeness, in-silico ADME and Molecular docking studies were carried out to decipher the binding interaction patterns of novel derivatives of substituted benzimidazole against Anti-microbial activity using PyRx software. Docking techniques can be used to calculate the compounds drug ability and specificity against a certain target for further lead optimization operations. The docking of the novel substituted benzimidazole derivative is performed with specific crucial target proteins which are downloaded from protein database (PDB ID- 2AIB). The docked molecules binding affinity is compared with the standard drug Albendazole. We observed important interactions, such as hydrogen bonding and hydrophobic contacts, between substituted benzimidazole derivatives and certain amino acids in the receptor. Ouranalysis also provided insight into the binding strength of different substituted benzimidazole derivatives. These findings help develop a better understanding of how substituted benzimidazole compounds work and could lead to the creation of more effective and safer anti-microbial drugs.

Keywords: Benzimidazole, Molecular docking, Anti-microbial agents, in-silico ADME, Drug likeness.