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

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.

Keywords: Molecular Modeling; 2d Qsar; 3d Qsar; Benzimidazole; Anti –HIV