Article · Volume 55, Issue 2 · pp. 581-589
Designing of Thiazolidin-4-one Pharmacophore using QSAR Studies for Anti-HIV Activity
Trupti Sameer Chitre1, Shital Manoj Patil1, Anagha Govindrao Sujalegaonkar1, Kalyani Dhirendra Asgaonkar1
- 1Department of Pharmaceutical Chemistry, All India Shri Shivaji Memorial Society’s College of Pharmacy, Kennedy Road, Near R.T.O., Pune, Maharashtra, INDIA.
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.
Keywords: Non-nucleoside Reverse Transcriptase; Human Immunodeficiency Virus-1; QSAR; Thiazolidin-4-one; Combilib
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