Computational investigation of Pluchea indica mechanism targeting peroxisome proliferator-activated receptor gamma

Putra, Purnawan Pontana and Indradi, Raden Bayu and Yuniarta, Tegar Achsendo and Hanifa, Dini and Syaban, Mokhamad Fahmi Rizki and Suharti, Netty (2024) Computational investigation of Pluchea indica mechanism targeting peroxisome proliferator-activated receptor gamma. Journal of Herbmed Pharmacology, 13 (4). pp. 630-639. ISSN 2345-5004

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Abstract

Introduction: Pluchea indica is known to have diverse pharmacological properties, including anti-inflammatory, antioxidant, antimicrobial, and anticancer activities. However, there is a pressing need to thoroughly investigate the molecular interactions between P. indica compounds and peroxisome proliferator-activated receptor gamma (PPARG). This study aimed to elucidate the molecular mechanisms behind P. indica and PPARG, and its potential implications for diabetes mellitus. Methods: The computational investigation employed Pharmacological Network pharmacology, homology modeling, deep learning docking, and molecular dynamics to explore the active compounds and targets within P. indica against the PPARG. Results: Three active compounds were identified namely pinoresinol, syringaresinol, and plucheoside A, all of which complied with the Lipinski rule of five. The deep learning-based pose scores were determined as follows: Pinoresinol 0.55, syringaresinol 0.32, and plucheoside A 0.44. Additionally, protein-protein interactions were observed with PPARG and associated with the PPAR signaling pathway. Molecular dynamics simulation analysis showed the stability of the three compounds over a 100 ns period. Free energy calculations using Molecular Mechanics- Generalized Born and Surface Area (MM-GBSA) yielded ΔG values of -44.39 kcal/mol, -51.83 kcal/mol, and -40.27 kcal/mol for pinoresinol, syringaresinol, and plucheoside A, respectively. Conclusion: Pluchea indica might be developed to treat various diseases, particularly those involving the PPARG signaling pathway. It suggests the possibility of being developed as a focused medication for diabetes.

Item Type:	Article
Uncontrolled Keywords:	Pluchea indica, Antidiabetic activity, Network pharmacology, Molecular docking, Molecular dynamics
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	TEGAR ACHSENDO YUNIARTA
Date Deposited:	07 Oct 2024 04:25
Last Modified:	07 Oct 2024 04:25
URI:	http://repository.ubaya.ac.id/id/eprint/47187

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