computational investigation of pluchea indica mechanism targeting peroxisome proliferator-activated receptor gamma

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.