Computational Analysis of Aza Analogues of [2‘,5‘-Bis-O-(tert-butyldimethylsilyl)-β-d-ribofuranose]-3‘-spiro-5‘ ‘- (4‘ ‘-amino-1‘ ‘,2‘ ‘-oxathiole-2‘ ‘,2‘ ‘-dioxide) (TSAO) as HIV-1 Reverse Transcriptase Inhibitors:  Relevance of Conformational Properties on the Inhibitory Activity

2006 ◽  
Vol 46 (4) ◽  
pp. 1666-1677 ◽  
Author(s):  
Elena Soriano ◽  
José Marco-Contelles ◽  
Cyrille Tomassi ◽  
Albert Nguyen Van Nhien ◽  
Denis Postel
Keyword(s):  
Reverse Transcriptase ◽  
Inhibitory Activity ◽  
Computational Analysis ◽  
Reverse Transcriptase Inhibitors ◽  
Conformational Properties ◽  
Hiv 1

New HIV-1 reverse transcriptase inhibitors based on a tricyclic benzothiophene scaffold: Synthesis, resolution, and inhibitory activity

2006 ◽  
Vol 16 (11) ◽  
pp. 3034-3038 ◽  
Author(s):  
Krzysztof Krajewski ◽  
Yijun Zhang ◽  
Damon Parrish ◽  
Jeffrey Deschamps ◽  
Peter P. Roller ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Inhibitory Activity ◽  
Reverse Transcriptase Inhibitors ◽  
Hiv 1

scholarly journals Methoxyflavones from Marcetia taxifolia as HIV-1 Reverse Transcriptase Inhibitors

2017 ◽  
Vol 12 (11) ◽  
pp. 1934578X1701201 ◽  
Author(s):  
Joseph T Ortega ◽  
María Luisa Serrano ◽  
Alírica I Suárez ◽  
Jani Baptista ◽  
Flor H Pujol ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Reverse Transcriptase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Antitumor Agents ◽  
In Silico Prediction ◽  
Reverse Transcriptase Inhibitors ◽  
Hiv 1

Methoxyflavones are flavonoid widely distributed in plants and has been reported as potent antitumor agents and some of them have shown activity against HIV-1. In this work, two methoxyflavones isolated from Marcetia taxifolia were evaluated in vitro and in silico as HIV-1 inhibitors. Pentamethoxyflavone (5,3’-dihydroxy-3,6,7,8,4’-pentamethoxyflavone) (PMF) and Hexamethoxyflavone (5-Hydroxy-3,6,7,8,3’,4’-hexamethoxyflavone) (HMF) showed activity against HIV-1. The EC50 for HMF was 0.05 μM and 0.04 μM for PMF. The methoxyflavones also inhibited HIV-1 reverse transcriptase (RT), with an IC50 of 4.1 μM for HMF and 0.4 μM for PMF. PMF exhibited an IC50 lower than nevirapine (1.4 μM). These results are in agreement with the in silico prediction for the interaction of these flavonoids with RT. Furthermore, the effect of some methoxyflavones with different patterns of methoxylation was evaluated on RT activity in a virtual screening; found that the inhibitory activity was inversely proportional to the degree of methoxylation.

New HIV-1 Reverse Transcriptase Inhibitors Based on a Tricyclic Benzothiophene Scaffold; Synthesis, Resolution, and Inhibitory Activity.

ChemInform ◽  
2006 ◽  
Vol 37 (34) ◽  
Author(s):  
Krzysztof Krajewski ◽  
Yijun Zhang ◽  
Damon Parrish ◽  
Jeffrey Deschamps ◽  
Peter P. Roller ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Inhibitory Activity ◽  
Reverse Transcriptase 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.

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