Studi In Silico Senyawa Aktif Ekstrak Daun Belincong (Marsdenia brunoniana) Sebagai Antioksidan dan Pemanfaatannya Sebagai Book Chapter

Abstract

Oxidative stress is a condition characterized by an uncontrolled increase in reactive oxygen species (ROS) that cannot be neutralized by antioxidants within the body’s cells. This condition contributes to the rising incidence of non-communicable diseases such as cancer, neurodegeneration, and other disorders, which continue to increase each year. Therefore, alternative treatments derived from medicinal plants are needed. One potential plant is belincong leaves (Marsdenia brunoniana), which contain phenolic compounds that serve as a primary defense against free radicals in body cells. This study aimed to analyze the potential of belincong leaf compounds as antioxidants using an in silico approach with glutathione reductase (3GRS) as the target protein. The methods included compound collection, biological activity prediction, toxicity and drug-likeness evaluation, ligand and target protein preparation, docking method validation, molecular docking using PyRx, and interaction visualization using BIOVIA Discovery Studio 2024. The results identified four compounds that exhibited strong binding affinity to the target protein, namely Convolidine, 2-Cyclohexyl-4-hydroxymethyl-1-oxa-2-aza-spiro[5.5]undecane-3-carbonitrile, Benzoic acid, 2,4-dimethyl-, and Oxacycloheptadec-8-en-2-one (CAS). These compounds showed lower binding affinity values compared to the reference ligands, indicating stronger interactions with the target protein. Based on these findings, the identified compounds from belincong leaves have the potential to be developed as alternative antioxidant drug candidates.