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Published on:May 2021
Indian Journal of Pharmaceutical Education and Research, 2021; 55(2):581-589
Original Article | doi:10.5530/ijper.55.2.97

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

Authors and affiliation (s):

Trupti Sameer Chitre*, Shital Manoj Patil, Anagha Govindrao Sujalegaonkar, Kalyani Dhirendra Asgaonkar

Department of Pharmaceutical Chemistry, All India Shri Shivaji Memorial Society’s College of Pharmacy, Kennedy Road, Near R.T.O., Pune, Maharashtra, INDIA.


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.



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The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.


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