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

Abstract

Microbial colonization and hormonal imbalance are the main causes of acne vulgaris, a chronic inflammatory skin condition. The growing shortcomings of traditional treatments underscore the need for safer and more potent alternatives. This study uses a structure-based molecular docking technique to assess the binding capability of certain phytoconstituents from Coccinia grandis against important acne-associated protein targets (1T65 and 2Z80). While target proteins were recovered, processed, and docked using PyRx combined with AutoDock Vina, bioactive substances reported from the plant were identified and optimized. Pharmacokinetic characteristics, interaction patterns, and binding affinities were all methodically examined. The findings showed that the selected phytoconstituents exhibited predicted binding affinities ranging from −7.3 to −8.9 kcal/mol. Kaempferol showed the most favorable predicted binding affinity toward 2Z80 (−8.9 kcal/mol), whereas β-sitosterol showed the most favorable predicted binding affinity toward 1T65 (−8.7 kcal/mol). For the majority of substances, pharmacokinetic analysis revealed excellent absorption properties and tolerable drug-likeness. Overall, the results show that Coccinia grandis phytochemicals have a great deal of potential as inhibitors of acne-related targets, demonstrating their significance as viable options for additional experimental validation and the creation of alternative therapeutic approaches for the treatment of acne.