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Molecular docking analysis of PPARγ antagonists for obesity associated diabetes management



Aftab Ahmad1,2* & Anwar A. Alghamdi1,2



1Health Information Technology Department, The Applied College, King Abdulaziz University, Jeddah, Saudi Arabia; 2Pharmacovigilance and Medication Safety Unit, Center of Research Excellence for Drug Research and Pharmaceutical Industries, King Abdulaziz University, Jeddah, Saudi Arabia; *Corresponding author



Aftab Ahmad - Email: abdulsalam_kau@outlook.com; abdulsalam@kau.edu.sa; ORCID ID: https://orcid.org/0000-0001-8268-3412  

Phone: +966-012- 640 0000, Ext-75543

Anwar A. Alghamdi - Email: nloalgamdi7@kau.edu.sa, ozpharm7@gmail.com, ORCID ID: https://orcid.org/0000-0001-8474-2543


Article Type

Research Article



Received May 1, 2023; Revised May 31, 2023; Accepted May 31, 2023, Published May 31, 2023



Obesity is a major metabolic disorder in developed countries, with an increasing number of people affected globally. PPARγ is primarily expressed in adipose tissue with a lesser extent in other tissues. PPARγ is an important mediator in several metabolic processes such as insulin sensitivity and adipogenesis. Because of its critical role in these processes, PPARγ is regarded as a critical target for therapeutic intervention in obesity treatment. A library of 2,320 bioactive compounds was screened insilico to identify compounds that strongly interact with the PPARγ protein. The compounds Z1982689600, Z2235802137, Z2235801970, and Z2037275165, demonstrated notable binding affinity values towards the PPARγ protein with values of -12.1, -11.7, -11.4, and -11.4 kcal/mol, respectively, which were higher than the binding affinity value observed for the control compound (-10.5 kcal/mol). These compounds bind tightly to PPARγ and have several amino acid residue interactions in common with the control compound. In addition, these compounds meet the ADMET criteria. These compounds could aid in the development of PPARγ antagonists for the management of obesity associated diabetes. However, additional research is needed to optimize their efficacy in wet laboratory conditions.



Obesity, PPARγ, bioactive compounds, ADMET.       



Ahmad & Alghamdi, Bioinformation 19(5): 633-637 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.