Discovering the potential of bioactive compounds from 𝑐𝑢𝑟𝑐𝑢𝑚𝑎 𝑎𝑒𝑟𝑢𝑔𝑖𝑛𝑜𝑠𝑎 as anti-ovarian cancer agent through in silico approach targeting TNFα

This study investigates the potential of bioactive compounds from Curcuma aeruginosa as candidates for ovarian cancer treatment through in silico methodologies. Focusing on key mechanisms involved in ovarian cancer progression, we evaluated the ability of these compounds to function as apoptotic agonists and competitive inhibitors of TNFα. Employing a range of computational techniques, we assessed drug likeness, toxicity, membrane permeability, and bioactivity. In addition, we performed molecular docking using AutoDock Vina integrated with PyRx 8.0 and conducted molecular dynamics simulations with CABS-flex 2.0. Our results demonstrated that dehydrocurdione exhibits a strong binding affinity for TNFα and engages in apoptotic signaling pathways. Notably, the significant interaction between dehydrocurdione and the active site of TNFα underscores its potential as an anti-ovarian cancer agent. These findings provide a robust foundation for the further development of dehydrocurdione as a promising therapeutic candidate in ovarian cancer treatment.