Targeting Mtor With Natural Metabolites to Manage Cancer Pathogenesis: Molecular Docking and Physiochemical Analysis.

Introduction: Cancer remains a significant global concern, with substantial social, public health, and economic implications, responsible for approximately one in six deaths worldwide. The mTOR protein plays a crucial role in cell signaling pathways associated with cell proliferation and development, and its dysregulation is implicated in cancer progression. Despite the known bioactive properties of Ficus virens bark extracts and the relevance of mTOR in cancer, there is a lack of studies investigating the inhibition of mTOR by Ficus virens metabolites. This study aims to explore the molecular interactions between Ficus virens secondary metabolites and mTOR through in silico methods. Methodology: In this study, we conducted in silico molecular interaction analyses to investigate the potential inhibitory effects of Ficus virens secondary metabolites on mTOR. The molecular docking technique was employed to predict the binding affinities and modes of interaction between mTOR and selected Ficus virens metabolites. Additionally, molecular dynamics simulations were performed to further elucidate the stability of the protein-ligand complexes. Results: Our findings reveal that two naturally occurring metabolites present in the methanol-based extract of Ficus virens, Dinopol-NOP and Elaidoic acid (also known as oleic acid), exhibit notable inhibitory efficacy against mTOR. Dinopol-NOP demonstrates superior mTOR inhibitory activity compared to the substrate. These compounds hold promise as potential agents for halting cancer progression by targeting mTOR signaling pathways. Conclusion: The results of this study highlight the potential of Ficus virens metabolites, specifically Dinopol-NOP and Elaidoic acid, as inhibitors of mTOR in cancer therapy. The in silico molecular interaction analyses provide valuable insights into the mechanisms underlying the inhibitory effects of these compounds on mTOR. Further validation through in vitro studies investigating the suppression of mTOR enzymatic activity by the isolated compounds is warranted. This research opens avenues for the development of novel therapeutics targeting mTOR in cancer treatment. [ABSTRACT FROM AUTHOR]