Potensi Senyawa Bioaktif dari Manilkara zapota sebagai Agen Antiporosis melalui Pendekatan In Silico terhadap Protein RANKL (3URF) Potential of Bioactive Compounds from Manilkara zapota as Antiporosis Agents through an In Silico Approach Targeting RANKL Protein (3URF)

Abstract

Osteoporosis is characterized by reduced bone mass and an imbalance between bone formation and resorption. Receptor activator of nuclear factor kappa-B ligand (RANKL) plays an important role in osteoclast differentiation, making it a potential target for the development of osteoporosis therapies. This study aimed to evaluate the potential of bioactive compounds from Manilkara zapota as candidate antiosteoporosis agents through an in silico approach using molecular docking against the RANKL protein (PDB ID: 3URF). Ten bioactive compounds were used as test ligands, with denosumab as the positive control. The study stages included protein and ligand preparation, redocking validation, molecular docking, drug-likeness evaluation, and ADMET prediction. Redocking yielded an RMSD value of 0.8827 Å. All test compounds yielded negative binding affinity scores against RANKL, indicating potential ligand–protein interactions based on computational modeling. Most compounds met the drug-likeness criteria and were predicted to have favorable ADMET profiles, whereas myricetin-3-O-glucoside and chlorogenic acid did not meet several drug-likeness parameters. These findings provide a preliminary computational basis for exploring bioactive compounds from M. zapota as candidate antiosteoporosis agents. However, docking scores and predicted pharmacokinetic properties do not yet demonstrate the compounds’ biological activity, effectiveness, or safety, making further in vitro and in vivo testing necessary.