Computational Studies on Diospyros Ebenum and Oldenlandia Umbellata Phytochemicals as Novel Fatty Acid Synthase Inhibitors

Abstract

Obesity is a global health concern associated with severe diseases, including atherosclerosis, osteoarthritis, coronary artery disease, and cerebrovascular disorders. These conditions pose significant risks such as restricted blood flow, coronary heart disease, and mortality. Fatty acid synthase (FAS), a key enzyme in lipogenesis, plays a pivotal role in fat accumulation and is a primary target for therapeutic intervention. Orlistat, a widely used drug that targets and inhibits fatty acid synthase activity to treat obesity; however, prolonged use may result in unintended health issues. This study aimed to identify natural compounds from Diospyros ebenum (Ceylon ebony) and Oldenlandia umbellata (chay root) that inhibit fatty acid synthase. Through comprehensive in silico analyses, including ADMET studies, toxicity profiling, pharmacophore analysis, ligandreceptor interactions, and molecular simulations, we found phytochemicals from these plants to be non-toxic with favourable pharmacological properties. Molecular interaction studies demonstrated efficient binding to the fatty acid synthase site, suggesting potential for inhibiting enzyme activity and reducing fat accumulation. In conclusion, Oldenlandia umbellata exhibited greater efficacy compared to Diospyros ebenum, suggesting its ability as a promising source of anti-obesity agents. These findings offer valuable insights for further experimental investigation.