DESIGN, IN-SILICO DOCKING AND PREDICTIVE ADME PROPERTIES OF SOME THIAZOLIDINE-2, 4-DIONES DERIVATIVES AS PPARγ MODULATORS
Year: 2016
Type: article
Abstract: Objectives: Thiazolidinediones a promising and privileged scaffold in medicinal chemistry that has been popularly recognized for its antidiabetic activity. The objective of the current study is to explore the effects of substitution replacing the acidic hydrogen of thiazolidinedione ring. Methods : The protocol adopted was (i) In silico enumeration of small chemical library, (ii) molecular docking simulation and (iii) selection of hits based on predicted ADME/TOX properties to support further synthetic enumeration of chemical compounds for biological evaluation. Results: The results of the present study showed that all the designed compounds were found to be potent PPARγ modulators and shows promising lead like properties from the calculated ADME/TOX parameters. Rosiglitazone was taken as a standard for the comparison of In silico studies. Conclusion: The design strategy adopted has predicted improved potency, less toxicity and a better binding mode prediction towards PPARγ. Keywords: PPARγ, Pharmacokinetic parameters, Schrodinger, Structure-activity relationship, Molecular docking simulation, Pharmacokinetic parameters
Authors: Sabina Yasmin, Venkatesan Jayaprakash
Institution: Birla Institute of Technology, Mesra
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: diamond
OpenAlex ID: W2299306934