Exploring Medicinal Plants through in Silico Approaches in the Fight against COVID-19: Current Evidence and Future Prospect

Abstract

The COVID-19 pandemic, caused by SARS-CoV-2, has prompted an urgent need for novel antiviral strategies. Although several therapeutic approaches have been explored, there remains a lack of comprehensive reviews integrating Ayurvedic medicinal knowledge with in silico methodologies. This review addresses this gap by systematically examining computational studies on Ayurvedic herbs for their potential anti-SARS-CoV-2 activity. It highlights the application of molecular docking, molecular dynamics simulations, pharmacokinetic predictions, and network pharmacology in identifying bioactive phytoconstituents, predicting drug targets, and modelling host-pathogen interactions. By combining classical Ayurvedic principles with modern bioinformatics tools, this review supports the scientific validation of traditional remedies and the development of phytopharmaceuticals. The findings underscore the relevance of single-herb in silico investigations in the rational design of plant-based antivirals and offer insights into bridging traditional knowledge with contemporary drug discovery frameworks. Despite their utility, computational approaches are inherently limited and must be complemented by laboratory investigations to substantiate their findings.