2D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors

2008 ◽  
Vol 22 (11) ◽  
pp. 831-841 ◽  
Author(s):  
Joseph Rebehmed ◽  
Florent Barbault ◽  
Cátia Teixeira ◽  
François Maurel
Keyword(s):  
Reverse Transcriptase ◽  
3D Qsar ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
2D And 3D ◽  
Hiv 1

3D-QSAR Studies of S-DABO Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

2019 ◽  
Vol 16 (8) ◽  
pp. 868-881
Author(s):  
Yueping Wang ◽  
Jie Chang ◽  
Jiangyuan Wang ◽  
Peng Zhong ◽  
Yufang Zhang ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Three Dimensional ◽  
Predictive Ability ◽  
3D Qsar ◽  
Binding Mode ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Background: S-dihydro-alkyloxy-benzyl-oxopyrimidines (S-DABOs) as non-nucleoside reverse transcriptase inhibitors have received considerable attention during the last decade due to their high potency against HIV-1. Methods: In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR) of a series of 38 S-DABO analogues developed in our lab was studied using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). The Docking/MMFF94s computational protocol based on the co-crystallized complex (PDB ID: 1RT2) was used to determine the most probable binding mode and to obtain reliable conformations for molecular alignment. Statistically significant CoMFA (q2=0.766 and r2=0.949) and CoMSIA (q2=0.827 and r2=0.974) models were generated using the training set of 30 compounds on the basis of hybrid docking-based and ligand-based alignment. Results: The predictive ability of CoMFA and CoMSIA models was further validated using a test set of eight compounds with predictive r2 pred values of 0.843 and 0.723, respectively. Conclusion: The information obtained from the 3D contour maps can be used in designing new SDABO derivatives with improved HIV-1 inhibitory activity.

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

2017 ◽  
Vol 51 (2s) ◽  
pp. s122-s128 ◽  
Author(s):  
Shital Patil ◽  
Kalyani Asgaonkar ◽  
Trupti Chitre ◽  
Vedika Bhat ◽  
Sayali Ethape ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
3D Qsar ◽  
Reverse Transcriptase Inhibitors ◽  
Nucleoside Reverse Transcriptase Inhibitors ◽  
2D And 3D ◽  
Hiv 1

Indolyl aryl sulphones as HIV-1 reverse transcriptase inhibitors: docking and 3D QSAR studies

2007 ◽  
Vol 2 (1) ◽  
pp. 87-114 ◽  
Author(s):  
Rino Ragno ◽  
Antonia Coluccia ◽  
Giuseppe La Regina ◽  
Romano Silvestri
Keyword(s):  
Reverse Transcriptase ◽  
3D Qsar ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors

2011 ◽  
Vol 21 (5) ◽  
pp. 559-567 ◽  
Author(s):  
Narumol Phosrithong ◽  
Weerasak Samee ◽  
Jiraporn Ungwitayatorn
Keyword(s):  
Reverse Transcriptase ◽  
3D Qsar ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Flavonoid Compounds

scholarly journals Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors, Part 7. Synthesis, Antiviral Activity, and 3D-QSAR Investigations of Novel 6-(1-Naphthoyl) HEPT Analogues

2006 ◽  
Vol 54 (9) ◽  
pp. 1248-1253 ◽  
Author(s):  
Lei Ji ◽  
Fen-Er Chen ◽  
Xiao-Qing Feng ◽  
Erik De Clercq ◽  
Jan Balzarini ◽  
...  
Keyword(s):  
Antiviral Activity ◽  
Reverse Transcriptase ◽  
3D Qsar ◽  
Reverse Transcriptase Inhibitors ◽  
Hiv 1
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