Abstract
Degenerative diseases associated with oxidative stress necessitate the development of effective antioxidant therapies. Alstonia scholaris, a medicinal plant known for its diverse pharmacological properties, was investigated for its antioxidant potential using computational approaches. This study employed molecular docking to evaluate the interactions between bioactive compounds from Alstonia scholaris and key antioxidant target proteins, including lipoxygenase, CYP2C9, NADPH oxidase, and bovine serum albumin. Pharmacokinetic analyses based on Lipinski’s Rule of Five, along with toxicity assessments, were conducted to evaluate the compounds’ drug-likeness and safety profiles. The results demonstrated that (+)-Dicentrine exhibited the strongest and most stable binding affinity toward lipoxygenase (−9.3 kcal/mol), whereas (−)-Discretamine showed the strongest and most stable binding affinities toward NADPH oxidase (−9.1 kcal/mol) and bovine serum albumin (−8.5 kcal/mol). Meanwhile, Leuconoxine displayed strong interactions with CYP2C9 (−9.1 kcal/mol). Most of the alkaloids satisfied the drug-likeness criteria, and toxicity assessments indicated that the majority of the compounds exhibited low toxicity, reinforcing their potential as therapeutic agents. These findings highlight the significance of computational methodologies in identifying plant-derived antioxidants and provide a foundation for subsequent in vitro and in vivo validation. Future research should focus on improving bioavailability through structural modifications and advanced drug delivery systems to enhance therapeutic efficacy.
Recommended Citation
Nafisa, Arifa Rizqi; Kinasih, Anggiresti; Hakim, Muhammad Luqman; and Ansori, Arif Nur Muhammad
(2026)
"In Silico Exploration of Alstonia scholaris Secondary Metabolites as Antioxidant: Molecular Docking with Key Enzymes and Toxicity Prediction,"
Makara Journal of Science: Vol. 30:
Iss.
3, Article 11.
DOI: 10.7454/mss.v30i3.3056
Available at:
https://scholarhub.ui.ac.id/science/vol30/iss3/11
