Abstract

A REVIEW OF MOLECULAR DOCKING INVESTIGATIONS ON IMIDAZOLE DERIVATIVES FOR ANALGESIC ACTIVITY

Sonali Kisan Navale*, Pallavi Kashinath Bhusari, Dipti Shankar Gajabhare, Rutuja Sambhaji Khose

Abstract

Imidazole derivatives have attracted considerable interest in medicinal chemistry because of their wide range of biological activities, particularly their analgesic effects. Molecular docking has become an essential computational technique for predicting interactions between ligands and biological targets, thereby supporting faster drug discovery. This review highlights recent developments in docking studies of imidazole-based compounds focusing on enzymes involved in pain mechanisms, especially cyclooxygenase (COX). It also discusses structure–activity relationships, binding mechanisms, and pharmacokinetic properties to emphasize the potential of imidazole derivatives as effective analgesic agents. Imidazole derivatives represent an important class of heterocyclic compounds widely explored in medicinal chemistry due to their diverse pharmacological activities. Among these, analgesic activity has gained significant attention because of the need for safer and more effective pain management drugs. Molecular docking has emerged as a powerful computational tool for predicting ligand–protein interactions and guiding drug design. This review focuses on the role of molecular docking in evaluating imidazole derivatives as potential analgesic agents, particularly targeting cyclooxygenase (COX) enzymes. Recent studies demonstrate that imidazole-based compounds exhibit strong binding affinity toward COX-2 receptors, correlating with enhanced analgesic and anti-inflammatory effects. This review highlights the design, docking methodologies, biological evaluation, and future prospects of imidazole derivatives in analgesic drug discovery.

Keywords: Imidazole derivatives; Molecular docking; Analgesic activity; COX inhibitors; Computational studies.