Medicinal Plants as Sources of Multi-Target Therapeutics: Advances in Phytochemistry and Computational Biology

Abstract

Medicinal plants represent a valuable source of structurally diverse bioactive compounds with significant potential for the development of multi-target therapeutics against complex diseases. Unlike conventional single-target drugs, phytochemicals can simultaneously modulate multiple molecular pathways, offering improved therapeutic efficacy and reduced susceptibility to drug resistance. Recent advances in phytochemistry have facilitated the isolation and characterization of a wide range of secondary metabolites, while computational biology has transformed natural product research through molecular docking, molecular dynamics simulations, network pharmacology, artificial intelligence, and multi-omics approaches. The integration of these technologies enables efficient target identification, virtual screening, pharmacokinetic prediction, and lead optimization, thereby accelerating phytopharmaceutical discovery. This review highlights recent progress in medicinal plant-derived multi-target therapeutics, emphasizing the complementary roles of phytochemical diversity and computational biology in modern drug discovery. Furthermore, it discusses current challenges, emerging opportunities, and future perspectives for translating plant-based bioactive compounds into safe, effective, and evidence-based therapeutic agents.