De novo design and in-silico studies of novel 1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid derivatives as HIV-1 reverse transcriptase inhibitors

2014 ◽  
Vol 23 (8) ◽  
pp. 3662-3670 ◽  
Author(s):  
Ashok Penta ◽  
Subhash Chander ◽  
S. Ganguly ◽  
S. Murugesan
Keyword(s):  
Carboxylic Acid ◽  
Reverse Transcriptase ◽  
In Silico ◽  
De Novo ◽  
De Novo Design ◽  
Reverse Transcriptase Inhibitors ◽  
In Silico Studies ◽  
Hiv 1

De novo design and in-silico studies of novel bis-arylpiperazine derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase

2014 ◽  
Vol 1 (2) ◽  
pp. 22
Author(s):  
Ashok Yadav ◽  
Subhash Chander ◽  
Hiren Lathiya ◽  
Hardik Sharma ◽  
Kriti Goyal ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
In Silico ◽  
De Novo ◽  
De Novo Design ◽  
In Silico Studies ◽  
Nucleoside Inhibitors ◽  
Hiv 1

Characterization of HIV-1 Enzyme Reverse Transcriptase Inhibition by the Compound 6-Chloro-1,4-Dihydro-4-Oxo-1-(β-D-Ribofuranosyl) Quinoline-3-Carboxylic Acid Through Kinetic and In Silico Studies

2009 ◽  
Vol 7 (3) ◽  
pp. 327-335 ◽  
Author(s):  
Thiago Moreno Souza ◽  
Diego Rodrigues ◽  
Vitor Ferreira ◽  
Isakelly Marques ◽  
Fernanda Santos ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Reverse Transcriptase ◽  
In Silico ◽  
In Silico Studies ◽  
Hiv 1

Design, synthesis, in vitro and in silico studies of novel 4-oxoquinoline ribonucleoside derivatives as HIV-1 reverse transcriptase inhibitors

2020 ◽  
Vol 194 ◽  
pp. 112255
Author(s):  
Luana da S.M. Forezi ◽  
Mariana M.J. Ribeiro ◽  
Andressa Marttorelli ◽  
Juliana L. Abrantes ◽  
Carlos R. Rodrigues ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
In Silico ◽  
Reverse Transcriptase Inhibitors ◽  
Design Synthesis ◽  
In Silico Studies ◽  
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.

scholarly journals In Vitro HIV-1 Evolution in Response to Triple Reverse Transcriptase Inhibitors & In Silico Phenotypic Analysis

PLoS ONE ◽  
2013 ◽  
Vol 8 (4) ◽  
pp. e61102 ◽  
Author(s):  
Barbara A. Rath ◽  
Kaveh Pouran Yousef ◽  
David K. Katzenstein ◽  
Robert W. Shafer ◽  
Christof Schütte ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
In Silico ◽  
Reverse Transcriptase Inhibitors ◽  
Phenotypic Analysis ◽  
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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