Molecular Docking

Cowaxanthone and Norcowanin had the strongest MTOR docking results. Docking energies across compounds and targets mostly ranged from -6.82 to -10.42 kcal/mol. Docking does not evaluate biochemical inhibition, selectivity, intracellular exposure, metabolism, or toxicity. Docking is treated as mechanistic validation for network pharmacology targets rather than direct biochemical proof. In vitro laboratory results validated the predictions made by the molecular docking models. Autodock Vina was used to perform molecular docking analysis on the human sigma 1 receptor. Computational modeling predicted that antihistamine compounds could bind to the sigma 1 receptor's ligand binding pocket. Molecular docking estimated binding between selected Garcinia cowa compounds and predicted protein targets.