Molecular docking and dynamic studies of Indian blackberry in contrast to X-ray structure of human PPAR gamma

Abstract

Introduction and Aim: This study aims to elucidate the phytopharmacological and pharmacokinetic characteristics of Indian blackberries about human PPAR gamma receptors through in silico analyses. The protein receptor known as human PPAR gamma was retrieved, along with phytochemicals to perform molecular docking techniques to analyze the inhibitory effects of Indian blackberries.
  
 Methods: The human PPAR gamma receptor was obtained from the Protein Data Bank, and a set of phytochemicals was sourced from the IMPPAT database, and subsequently retrieved through the PubChem database. Molecular docking studies were conducted to assess the inhibitory interactions between Indian blackberry constituents and human PPAR gamma.
  
 Results: Among the various ligands investigated, ligand 12304985 exhibited the highest binding affinity towards the human PPAR gamma receptor. Subsequent analyses involved the assessment of ADMET profiling, secondary structure analysis, and Ramachandran plot analysis at the molecular level for human PPAR gamma.
  
 Conclusion: Our findings suggest that Indian blackberry, particularly ligand 12304985, exhibits promising inhibitory interactions with human PPAR gamma receptors. This in silico investigation provides valuable insights into the potential phytopharmacological and pharmacokinetic properties of Indian blackberries, paving the way for further in vitro and in vivo studies to validate these findings.