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★ Corresponding author
- 1Department of Pharmaceutical Chemistry, All India Shri Shivaji Memorial Society’s College of Pharmacy, Kennedy Road, Near R.T.O., Pune, Maharashtra, INDIA.
CORRESPONDENCE
Trupti Sameer Chitre
Department of Pharmaceutical Chemistry, All India Shri Shivaji Memorial Society’s College of Pharmacy, Kennedy Road, Near R.T.O., Pune, Maharashtra, INDIA.
Received: 09-10-2019; Revised: 27-02-2020; Accepted: 03-02-2021.
Volume 55, Issue 2 · pp. 581–589 · PUBLISHED 2021 · DOI: 10.5530/ijper.55.2.97
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.
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Chitre, T. S., Patil, S. M., Sujalegaonkar, A. G., & Asgaonkar, K. D. (2021). Designing of Thiazolidin-4-one Pharmacophore using QSAR Studies for Anti-HIV Activity. Indian Journal of Pharmaceutical Education and Research, 55(2), 581–589. https://doi.org/10.5530/ijper.55.2.97