Docking-based 3D-QSAR and pharmacophore studies on diarylpyrimidines as non-nucleoside inhibitors of HIV-1 reverse transcriptase

2018 ◽  
Vol 23 (1) ◽  
pp. 107-121 ◽  
Author(s):  
Genyan Liu ◽  
Youlan Wan ◽  
Wenjie Wang ◽  
Sai Fang ◽  
Shuangxi Gu ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
3D Qsar ◽  
Nucleoside Inhibitors ◽  
Hiv 1

3D-QSAR CoMFA of a Series of DABO Derivatives as HIV-1 Reverse Transcriptase Non-Nucleoside Inhibitors

2008 ◽  
Vol 48 (8) ◽  
pp. 1706-1715 ◽  
Author(s):  
Monique Araújo de Brito ◽  
Carlos Rangel Rodrigues ◽  
José Jair Vianna Cirino ◽  
Ricardo Bicca de Alencastro ◽  
Helena Carla Castro ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
3D Qsar ◽  
Nucleoside Inhibitors ◽  
Hiv 1

ChemInform Abstract: 3D-QSAR CoMFA of a Series of DABO Derivatives as HIV-1 Reverse Transcriptase Non-Nucleoside Inhibitors.

ChemInform ◽  
2008 ◽  
Vol 39 (48) ◽  
Author(s):  
Monique Araujo de Brito ◽  
Carlos Rangel Rodriguez ◽  
Jose Jair Vianna Cirino ◽  
Ricardo Bicca de Alencastro ◽  
Helena Carla Castro ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
3D Qsar ◽  
Nucleoside Inhibitors ◽  
Hiv 1

Molecular modeling studies of dihydro-alkyloxy-benzyl-oxopyrimidines (DABOs) as non-nucleoside inhibitors of HIV-1 reverse transcriptase using 3D-QSAR, Topomer CoMFA and molecular docking simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (18) ◽  
pp. 13754-13761 ◽  
Author(s):  
Minghui Dong ◽  
Yujie Ren
Keyword(s):  
Reverse Transcriptase ◽  
Immune Deficiency Syndrome ◽  
3D Qsar ◽  
Deficiency Syndrome ◽  
Docking Simulations ◽  
Immunodeficiency Virus ◽  
Molecular Modeling Studies ◽  
Nucleoside Inhibitors ◽  
Hiv 1

The human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT) is generally regarded as a target for the treatment of acquired immune deficiency syndrome (AIDS).

Comparative study of non nucleoside inhibitors with HIV-1 reverse transcriptase based on 3D-QSAR and docking

2003 ◽  
Vol 14 (5-6) ◽  
pp. 455-474 ◽  
Author(s):  
H.F. Chen ◽  
X.J. Yao ◽  
Q. Li ◽  
S.G. Yuan ◽  
A. Panaye ◽  
...  
Keyword(s):  
Comparative Study ◽  
Reverse Transcriptase ◽  
3D Qsar ◽  
Nucleoside Inhibitors ◽  
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.

All-Atom Models for the Non-Nucleoside Binding Site of HIV-1 Reverse Transcriptase Complexed with Inhibitors:  A 3D QSAR Approach†

1996 ◽  
Vol 39 (8) ◽  
pp. 1645-1650 ◽  
Author(s):  
Rick Gussio ◽  
Nagarajan Pattabiraman ◽  
Daniel W. Zaharevitz ◽  
Glen E. Kellogg ◽  
Igor A. Topol ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Binding Site ◽  
3D Qsar ◽  
Hiv 1

Complexes of HIV-1 Reverse Transcriptase with Inhibitors of the HEPT Series Reveal Conformational Changes Relevant to the Design of Potent Non-Nucleoside Inhibitors

1996 ◽  
Vol 39 (8) ◽  
pp. 1589-1600 ◽  
Author(s):  
Andrew L. Hopkins ◽  
Jingshan Ren ◽  
Robert M. Esnouf ◽  
Benjamin E. Willcox ◽  
E. Yvonne Jones ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Conformational Changes ◽  
Nucleoside Inhibitors ◽  
Hiv 1
Sign in / Sign up

Export Citation Format

Share Document