EXPLORING THE MOLECULAR AFFINITIES OF BENZIMIDAZOL: A MOLECULAR DOCKING STUDY

Abstract

Benzimidazole derivatives have garnered significant attention in medicinal chemistry due to their diverse pharmacological activities. In this project, molecular docking simulations were conducted to explore the binding affinities and interactions of benzimidazole derivatives with target proteins implicated in various diseases. The study employed computational techniques to predict the binding modes of benzimidazole derivatives against selected protein targets, including enzymes, receptors, and transporters. Through molecular docking analysis, key interactions such as hydrogen bonding, hydrophobic interactions, and π-π stacking were elucidated, providing insights into the structural requirements for favorable binding. The results of this study contribute to the understanding of the molecular mechanisms underlying the biological activities of benzimidazole derivatives, thereby facilitating rational drug design and optimization efforts in the development of novel therapeutic agents. This project focuses on the molecular docking investigation of benzimidazole with the protein target 1kzn. Utilizing computational techniques, the study aims to elucidate the potential binding affinity and interaction patterns between benzimidazole and the specified protein target. By analyzing the docking results, insights into the molecular recognition and binding mechanisms of y with protein 1kzn were obtained. This research provides valuable information for understanding the pharmacological relevance of benzimidazole derivatives and aids in rational drug design strategies targeting protein 1kzn for therapeutic interventions.