Integrating phytochemicals and in silico methods for modern drug discovery: a comprehensive review

Abstract Phytochemicals have long played a central role in drug discovery due to their structural diversity and broad biological activity. This review explores the progression of natural product-based drug development, highlighting how traditional knowledge and modern scientific tools are increasingly being combined. Medicinal plants identified through ethnopharmacological practices continue to guide the search for bioactive compounds, while advancements in screening techniques and structural analysis have improved the isolation and characterization of these substances. The review discusses the wide range of pharmacological actions found in plant-derived compounds. Their mechanisms of action and potential for synergistic effects are examined in detail. The application of molecular docking, QSAR modeling, and molecular dynamics simulations is also addressed, showing how these tools support the evaluation and optimization of phytochemicals as potential drug candidates. Increasingly, plant compounds are being used as starting points in the design of targeted therapies and are also being explored in combination with conventional drugs to enhance therapeutic outcomes. This review emphasizes the value of a cross-disciplinary approach that brings together traditional medicine, natural products chemistry, and computational research to support innovation in drug development.