Virtual Screening of Natural Compounds against Disease Targets Using Molecular Docking

Abstract

Natural compounds have long served as a rich reservoir of bioactive molecules, offering structurally diverse scaffolds with significant therapeutic potential. However, the traditional drug discovery process is often time consuming, expensive, and resource intensive. Virtual screening, particularly molecular docking, has emerged as a powerful computational tool to accelerate the identification of promising lead candidates by predicting the binding affinity and interaction patterns between natural ligands and disease associated target proteins. This approach enables rapid prioritization of compounds from large natural product libraries, significantly reducing the time and cost associated with experimental screening. In this study, a structure-based virtual screening protocol was employed to evaluate a diverse set of natural compounds against selected disease targets implicated in conditions such as cancer, diabetes, inflammation, and microbial infections. Molecular docking simulations were performed to assess binding energies, hydrogen bonding interactions, and hydrophobic contacts within the active sites of target proteins. Compounds exhibiting the highest binding affinities and favourable interaction profiles were further analysed for drug-likeness and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties to evaluate their pharmacokinetic suitability. The results highlight several natural compounds as potential lead candidates, demonstrating strong binding interactions comparable to standard reference drugs. These findings underscore the utility of molecular docking in bridging traditional phytochemistry with modern computer-aided drug design, providing a rational and cost-effective strategy for discovering novel therapeutic agents from natural sources. This integrative approach holds promise for expediting the drug discovery pipeline while emphasizing sustainable, plant-derived alternatives to synthetic pharmaceuticals.