Molecular Docking and ADMET Analysis of Apigenin from Leucas aspera as a Potential Anti-Osteoporotic Agent

Abstract

Osteoporosis is a gradual metabolic bone disease marked by decreased bone mass, loss of bone microarchitecture, and an increased risk of fracture. Long-term use of standard anti-osteoporotic medicines is frequently accompanied by side effects, necessitating safer treatment alternatives. Medicinal plants high in bioactive chemicals have emerged as viable treatments for osteoporosis. Leucas aspera contains numerous flavonoids, including apigenin, luteolin, and quercetin, which are antioxidants, anti-inflammatory agents, and osteoprotectants. The present study was designed to evaluate the anti-osteoporotic potential of apigenin from Leucas aspera by in silico molecular docking and pharmacokinetic analyzes. Molecular docking was performed using AutoDock Vina on Cathepsin K (PDB ID: 1ATK), a key enzyme responsible for osteoclast-mediated bone resorption, and compared with other related protein targets. Among the selected flavonoids, apigenin showed the highest binding affinity toward Cathepsin K, indicating a stable ligand-protein interaction and potential inhibitory activity. Pharmacokinetic and drug-likeness properties of apigenin were evaluated using SwissADME, with ADMET and toxicity profiles assessed via pkCSM and ProTox-3.0. Results showed favorable drug-likeness, acceptable pharmacokinetics, and low predicted toxicity. Apigenin may be a promising natural inhibitor of Cathepsin K and a potential therapeutic candidate for osteoporosis, though further in vitro and in vivo studies are needed to confirm its efficacy and safety.