In silico exploring the mechanisms of action of diterpenoids from Rabdosia serra against lung cancer through inhibition of the anti-apoptotic pathway

Introduction: Apoptosis resistance in non-small cell lung cancer is frequently sustained by pro-survival Bcl-2 family proteins such as Mcl-1, motivating the search for new Mcl-1 inhibitors from natural products, including diterpenoids from Rabdosia serra . Materials and Methods: An integrated in silico approach was applied to evaluate R. serra diterpenoids as putative Mcl-1 (PDB: 6QFQ) inhibitors, integrating molecular docking, molecular dynamics simulation, MM/GBSA rescoring, pkCSM-based ADMET