2D and 3D QSAR of Benzimidazole Analogues as Novel HIV-1 Non Nucleoside Reverse Transcriptase Inhibitors
Shital Patil1★, Kalyani Asgaonkar1, Trupti Chitre1, Vedika Bhat1, Sayali Ethape1, Anagha Sujalegaonkar1, Sudeep Bhalekar1★ Corresponding author
- 1Department of Pharmaceutical Chemistry, A.I.S.S.M.S. College of Pharmacy, Near RTO, Kennedy Road, Pune-411001, Maharashtra, INDIA.
CORRESPONDENCE
Shital Patil
Department of Pharmaceutical Chemistry, A.I.S.S.M.S. College of Pharmacy, Near RTO, Kennedy Road, Pune-411001, Maharashtra, INDIA.
Received: 12-12-2016; Revised: 14-03-2017; Accepted: 10-04-2017.
Volume 51, Issue 2S · pp. s122–s128 · PUBLISHED 2017 · DOI: 10.5530ijper.51.2s.58
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.
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- DOI10.5530ijper.51.2s.58
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Patil, S., Asgaonkar, K., Chitre, T., Bhat, V., Ethape, S., Sujalegaonkar, A., & Bhalekar, S. (2017). 2D and 3D QSAR of Benzimidazole Analogues as Novel HIV-1 Non Nucleoside Reverse Transcriptase Inhibitors. Indian Journal of Pharmaceutical Education and Research, 51(2S), s122–s128. https://doi.org/10.5530ijper.51.2s.58