Molecular Docking and ADME Prediction of Compounds from Centella asiatica, Coenzyme Q10, and Ethyl Ascorbic Acid Targeting PPAR Receptors for Antioxidant Potential

Khofifah, Nur and Kesuma, Dini and Aryani, Ni Luh Dewi (2025) Molecular Docking and ADME Prediction of Compounds from Centella asiatica, Coenzyme Q10, and Ethyl Ascorbic Acid Targeting PPAR Receptors for Antioxidant Potential. Jurnal Penelitian Pendidikan IPA, 11 (10). ISSN 2407-795X (Submitted)

PDF LOA+2024_NEW Template_JPPIPA1 - Nur - inggris-1.pdf Download (850kB)

Abstract

Peroxisome Proliferator-Activated Receptors (PPAR) are nuclear receptors that play a crucial role in regulating lipid metabolism, inflammatory responses, and cellular antioxidant defense. Activation of PPAR, particularly the PPAR-γ subtype, is known to enhance the expression of endogenous antioxidant enzymes such as superoxide dismutase (SOD) and catalase. This study aimed to evaluate the potential of active compounds from Centella asiatica (asiaticoside, madecassoside, asiatic acid, madecassic acid), Coenzyme Q10, and ethyl ascorbic acid as PPAR receptor agonists using an in silico approach through molecular docking methods and ADME (Absorption, Distribution, Metabolism, and Excretion) parameter analysis. Docking results showed that Coenzyme Q10, 2-O-ethyl ascorbic acid, and 3-O-ethyl ascorbic acid had the most negative rerank scores, indicating strong affinity for PPAR receptors. Meanwhile, asiaticoside and madecassoside demonstrated the most complex interactions with a high number of bonds, especially with key residues Arg284 and His280, despite having higher rerank scores. ADME predictions revealed that ethyl ascorbic acid had a balance between solubility, molecular size, and bioavailability, making it a potential candidate as an antioxidant agent targeting PPAR activation. Thus, this in silico approach provides preliminary insight into the molecular potential of natural compounds as modulators of PPAR activity for therapeutic applications.

Item Type:	Article
Uncontrolled Keywords:	Centella asiatica, Coenzyme Q10, Ethyl Ascorbic Acid, molecular docking, PPAR-γ, antioxidant, ADMET.
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	BAMBANG SEPTIAWAN
Date Deposited:	09 Feb 2026 02:46
Last Modified:	09 Feb 2026 02:46
URI:	http://repository.ubaya.ac.id/id/eprint/50252

Actions (login required)

View Item