Anti-Cancer Potential of Salaciaoblonga Wall Compounds by Targeting 5HZN and 1Q1A Receptor: A Comprehensive Molecular Docking and Simulation Approaches

Abstract

Plants produce phytochemicals with pharmacological properties that have been demonstrated in various conditions. In-silico techniques like molecular docking and virtual screening are being used to clarify the pharmacological aspects of bioactive chemicals of botanical origin. Aromatherapy has focused on plant secondary metabolites' anti-inflammatory, antioxidant, and anticancer capabilities. Essential oils contain monoterpenes and sesquiterpenes, which have several pharmacological activities. Salaciaoblongais a perennial plant with a long tradition of use in Ayurvedic medicine. It contains polyphenols, triterpenes of the friedelane and norfriedelane kinds, sesquiterpenes of the eudesmane type, and glycosides. The extract has positive pharmacological effects due to its interactions with molecular targets inside the human body. The primary goals of the current investigation were to investigate the bioactive compounds and isolates of Salaciaoblonga Wall extract with the receptors 5HZN (BRCA 3) and 1Q1A (IR). Bioactive compounds included 2,4- dimethylamphetamine, 19-hydroxyferruginol, Cyclotrisiloxane, Dulcitol, Epicatechin, Galactinol, Hexadecanoic acid, Kotalagenin-16-acetate, Kotalanol, Lambertic acid, Mangiferin, Neokotalanol, Neosalacinol, Quercetin, Raffinose, Salaciaoblonga Wall, Salasone A, Salasol B, Salasone C, Salasone D, Salasone E, Stachyose, and Trichloroacetic acid. Autodock 4.2.6 was used to dock these compounds to a chosen protein. Molecular docking data was used to identify the optimal binding conformation of inhibitors to enzymes, and protein-ligand complexation provided information on interactions. Salaciaoblonga had the best docking positions and free energy scores, but some had substandard ADME characteristics. This study paves the way for the development of novel medications against cancer-associated molecular targets.