In-Silico Study to Understand the Molecular Mechanism of Purgative Action of Identified Phytochemical Compounds in Trivrt Root (Operculina Turpethum (L.) Silva Manso) Through Adme Screening and Molecular Docking

Abstract

The molecular mechanism behind the pharmacological action of a drug can be analyzed through In-silico studies, which utilize computational techniques to predict interactions, efficacy, and safety profiles. This study investigates the purgative action of Trivṛt (Operculina turpethum (L.) Silva Manso), a perennial twinner in the Convolvulaceae family, through molecular docking techniques and bioinformatics tools. Detailed in Āyurvedic texts, Trivṛt root is lauded for its efficacy in Virecana karma, a therapeutic approach for eliminating vitiated Pīṭha Doṣa. To identify bioactive phytocompounds from Trivṛt and their interactions with gastrointestinal motility receptors, comparing these with commercial laxatives through In-silico analysis. Findings indicate that the purgative effects are mediated by compounds such as Operculinosides D, Betulin, and Luteolin, which influence neurohumoral signals and smooth muscle contraction/relaxation via specific receptors. The results underscore the potential of Trivṛt root's phytocompounds as viable therapeutic agents in gastrointestinal motility, paving the way for future drug discovery endeavors.