Designing of Thiazolidin-4-one Pharmacophore using QSAR Studies for Anti-HIV Activity

Abstract:

Background and Aim: In an effort of drug development in the area of HIV, present work deals with development of 2D and 3D QSAR of thiazolidinone derivatives against HIV-RT activity as a powerful method for elucidation the relationships between structure and activity. Materials and Methods: 2D QSAR and 3D QSAR were performed using MLR and SA kNN method respectively. Models which had higher predictability were generated as indicated from their statistical parameters. Results and Discussion: Best models generated showed correlation coefficient r²= 0.9256 and q² =0.8623 for 2D QSAR and q² =0.8444 for 3D QSAR. The models indicated the requirement of electro topological, electrostatic and steric descriptors which would significantly contribute to HIV-RT inhibitory activity. Further a few compounds were designed using the outcome of QSAR studies.

Key words: Non-nucleoside Reverse Transcriptase, Human Immunodeficiency Virus-1, QSAR, Thiazolidin-4-one, Combilib.