Exploration of Secondary Metabolites in Flower-Petal Annona muricata as Agonists for Peroxisome Proliferator-Activated Receptor-Alpha (PPARα) for Liver Function

Abstract

The expression of PPARα in the liver is significantly increased in both non-alcoholic fatty liver disease (NAFLD) patients and experimental models. Animal studies have shown promising outcomes in improving histological conditions, such as fibrosis, through the use of PPARα agonists. This particular petal to act as agonists for PPARα. Molecular docking and Prime MM-GBSA (Molecular Mechanics-Generalized Born Surface Area) were employed to analyze the ligand binding affinity, atomistic interactions, and protein stability. Additionally, we conducted evaluations of the identified PPARα agonist candidates to assess their toxicity and pharmacological profiles were conducted. The hit compounds exhibit favourable binding affinity and thermodynamics stability, and interact effectively with key residues in the binding site. Furthermore, the safety assessment indicates minimal to non-acute toxicity and favourable drug-like properties for these compounds. Secondary metabolites in the extract are potential drug candidate. They demonstrate drug-like properties as they adhere to the Lipinski rule.