In silico Approaches for Exploring the Pharmacological Activities of Benzimidazole Derivatives: A Comprehensive Review

Abstract

Background: This article reviews computational research on benzimidazole derivatives. Cytotoxicity for all compounds against cancer cell lines was measured and the results revealed that many compounds exhibited high inhibitions. This research examines the varied pharmacological properties like anticancer, antibacterial, antioxidant, anti-inflammatory and anticonvulsant activities of benzimidazole derivatives. The suggested method summarises in silico research for each activity. This review examines benzimidazole derivative structure-activity relationships and pharmacological effects. In silico investigations can anticipate structural alterations and their effects on these derivative’s pharmacological characteristics and efficacy through many computational methods. Molecular docking, molecular dynamics simulations and virtual screening help anticipate pharmacological effects and optimize chemical design. These trials will improve lead optimization, target selection, and ADMET property prediction in drug development. In silico benzimidazole derivative studies will be assessed for gaps and future research. Prospective studies might include empirical verification, pharmacodynamic analysis, and computational methodology improvement. Objectives: This review discusses benzimidazole derivative in silico research to understand their specific pharmacological effects. This will help scientists design new drugs and guide future research. Methods: Latest, authentic and published reports on various benzimidazole derivatives and their activities are being thoroughly studied and analyzed. Result: The overview of benzimidazole derivatives is more comprehensive, highlighting their structural diversity, synthetic strategies, mechanisms of action, and the computational tools used to study them. Conclusion: In silico studies help to understand the structure-activity relationship (SAR) of benzimidazole derivatives. Through meticulous alterations of substituents, ring modifications, and linker groups, this study identified the structural factors influencing the pharmacological activity of benzimidazole derivatives. These findings enable the rational design and optimization of more potent and selective compounds.