NDLI: 3D-QSAR and Docking Studies on the HEPT Derivatives of HIV-1 Reverse Transcriptase

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3D-QSAR and Docking Studies on the HEPT Derivatives of HIV-1 Reverse Transcriptase

Content Provider	Scilit
Author	Latha, Ramaswamy Sree Vijayaraj, Ramadoss Singam, Ettayapuram Ramaprasad Azhagiya Chitra, Krishnaswamy Subramanian, Venkatesan
Copyright Year	2011
Description	Journal: Chemical Biology & Drug Design Three-dimensional Quantitative Structure Activity Relationship (3D-QSAR) has been derived for a set of HEPT derivatives of HIV-1 reverse transcriptase (RT) using Comparative Molecular Field Analysis (CoMFA). The CoMFA models have been developed using two different alignment procedures such as common substructure and bioactive conformation. The CoMFA model I is derived from a common substructure procedure that includes steric and electrostatic fields with the cross-validated $q^{2}$ and the non-cross-validated $r^{2}$ value of 0.86 and 0.97, respectively. The same for the CoMFA model II that is derived based on the bioactive conformation are 0.19 and 0.77, respectively. It is evident from the results that the common substructure-based alignment model has good statistical significance when compared with that of bioactive conformation for the selected systems in this study. The docking study revealed that the conformational flexibility observed at the R3 position favors different orientations of the substitution at the active site of HIV-1 RT and thereby leads to inconsistency in the CoMFA alignment based on bioactive conformation.
Related Links	https://onlinelibrary.wiley.com/doi/pdf/10.1111/j.1747-0285.2011.01162.x
Ending Page	426
Page Count	9
Starting Page	418
e-ISSN	17470285
DOI	10.1111/j.1747-0285.2011.01162.x
Journal	Chemical Biology & Drug Design
Issue Number	3
Volume Number	78
Language	English
Publisher	Wiley-Blackwell
Publisher Date	2011-06-20
Access Restriction	Open
Subject Keyword	Journal: Chemical Biology & Drug Design Biochemistry and Molecular Biology Medicinal Chemistry Comparative Molecular Field Analysis Hiv-1 Rt Quantitative Structure Activity Relationship
Content Type	Text
Resource Type	Article

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