Molecular Docking of Ayurvedic Phytochemicals

Abstract

Molecular docking has become one of the primary computational tools bridging traditional Ayurvedic pharmacology with modern mechanism-based drug discovery. By simulating the interaction between specific phytochemicals and defined biological targets at atomic resolution, docking studies generate hypotheses about mechanism of action, identify candidate compounds for experimental validation, and support repurposing of well-characterised Ayurvedic bioactives for novel therapeutic applications. The growth of Ayurvedic phytochemical docking research has been substantial over the past decade, accelerated by the COVID-19 pandemic which drove large numbers of virtual screening studies against SARS-CoV-2 targets. This methodological expansion has produced both genuine mechanistic insight and a substantial volume of lower-quality work that publishes binding-energy calculations without adequate biological grounding. This study reviews 52 primary studies published between 2010 and 2021 on molecular docking of Ayurvedic phytochemicals, grouped under five approach frames: D1 (single-target single-compound validation docking), D2 (multi-target polypharmacology docking), D3 (virtual screening of Ayurvedic chemical libraries), D4 (docking with molecular dynamics simulation validation), and D5 (docking with experimental biological validation). Each frame was scored with the Phytochemical Molecular Docking Index (PMDI). Docking with experimental biological validation (D5) scored highest at PMDI 0.834, followed by docking with MD simulation validation (D4) at 0.800 and multi-target polypharmacology docking (D2) at 0.764.