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Published on:June 2017
Indian Journal of Pharmaceutical Education and Research, 2017; 51(2s):s122-s128
Original Article | doi:10.5530/ijper.51.2s.58

2D and 3D QSAR of Benzimidazole Analogues as Novel HIV-1 Non Nucleoside Reverse Transcriptase Inhibitors


Authors and affiliation (s):

Shital Patil*, Kalyani Asgaonkar, Trupti Chitre, Vedika Bhat, Sayali Ethape, Anagha Sujalegaonkar, Sudeep Bhalekar

Department of Pharmaceutical Chemistry, A.I.S.S.M.S. College of Pharmacy, Near RTO, Kennedy Road, Pune-411001, Maharashtra, INDIA.

Abstract:

Context: Acquired Immuno Deficiency Syndrome (AIDS) is a viral disease caused by Human Immunodeficiency Virus. There is an urgent need to identify newer NNRTIs active against these mutant strains Literature survey has revealed that N1-aryl-benzimidazole analogues have significant potential as HIV-1. Aim: Pharmacophore optimization of Benzimidazole nucleus as non-nucleoside reverse transcriptase inhibitors using Two Dimensional (2D) and Three Dimensional (3D) QSAR. Material & Method: Studies were carried out using V-Life MDS Softwre(4.3 version) using Multiple Linear Regression (MLR) Analysis and Simulated Annealing k Nearest Neighbor Molecular Field Analysis (SAkNN MFA). Result & Discussion: The model generated for 2D QSAR showed significant statistical parameters such as r2=0.8847, q2=0.7448. The model generated for 3D QSAR showed significant statistical parameter such as q2= of 0.6695. Conclusion: QSAR studies indicated the requirement of certain physicochemical parameters and hydrophobic groups for better Anti HIV activity.

Key words: Molecular Modeling, 2d Qsar, 3d Qsar, Benzimidazole, Anti –HIV.

 

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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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IJPER uses reference linking service using Digital Object Identifiers (DOI) by Crossref. Articles from the year 2013 are being assigned DOIs for its permanent URLs