In Silico Evaluation of Bioactive Phytoconstituents from Coccinia grandis Against Protein Targets Relevant to Acne Pathophysiology (1T65 and 2Z80)

This study investigates the potential of bioactive phytoconstituents from Coccinia grandis against protein targets associated with acne pathophysiology using a structure-based molecular docking approach. The selected phytoconstituents were evaluated against the acne-associated protein targets 1T65 and 2Z80 using PyRx integrated with AutoDock Vina. Molecular docking was performed to assess binding affinities and ligand–protein interactions. The predicted binding affinities of the investigated compounds ranged from −7.3 to −8.9 kcal/mol. Kaempferol demonstrated the most favorable predicted binding affinity toward 2Z80 (−8.9 kcal/mol), while β-sitosterol showed the most favorable predicted binding affinity toward 1T65 (−8.7 kcal/mol). Pharmacokinetic and drug-likeness properties of the selected compounds were also evaluated. The findings indicate that Coccinia grandis phytoconstituents may possess potential as lead compounds targeting proteins relevant to acne pathophysiology and provide a basis for further experimental validation.