scholarly journals Synthesis, biological evaluation and 3D-QSAR studies of 3-keto salicylic acid chalcones and related amides as novel HIV-1 integrase inhibitors

2011 ◽  
Vol 19 (6) ◽  
pp. 2030-2045 ◽  
Author(s):  
Horrick Sharma ◽  
Shivaputra Patil ◽  
Tino W. Sanchez ◽  
Nouri Neamati ◽  
Raymond F. Schinazi ◽  
...  
Keyword(s):  
Salicylic Acid ◽  
3D Qsar ◽  
Biological Evaluation ◽  
Integrase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

scholarly journals Virtual Screening, Biological Evaluation, and 3D-QSAR Studies of New HIV-1 Entry Inhibitors That Function via the CD4 Primary Receptor

Molecules ◽  
2018 ◽  
Vol 23 (11) ◽  
pp. 3036 ◽  
Author(s):  
Chaozai Zhang ◽  
Huijun Zhang ◽  
Lina S. Huang ◽  
Siyu Zhu ◽  
Yan Xu ◽  
...  
Keyword(s):  
Biological Activities ◽  
Similarity Index ◽  
3D Qsar ◽  
Biological Evaluation ◽  
Rational Drug Design ◽  
Field Analysis ◽  
Qsar Studies ◽  
Entry Inhibitors ◽  
Primary Receptor ◽  
Hiv 1

Human immunodeficiency virus type 1 (HIV-1) is responsible for the majority of HIV infections worldwide, and we still lack a cure for this infection. Blocking the interaction of HIV-1 and its primary receptor CD4 is one strategy for identifying new anti-HIV-1 entry inhibitors. Here we report the discovery of a novel ligand that can inhibit HIV-1 entry and infection via CD4. Biological and computational analyses of this inhibitor and its analogs, using bioactivity evaluation, Rule of Five (RO5), comparative molecular field analysis (CoMFA)/comparative molecular similarity index analysis (CoMSIA) models, and three-dimensional quantitative structure-activity relationship (3D-QSAR), singled out compound 3 as a promising lead molecule for the further development of therapeutics targeting HIV-1 entry. Our study demonstrates an effective approach for employing structure-based, rational drug design techniques to identify novel antiviral compounds with interesting biological activities.

3D-QSAR studies of quinoline ring derivatives as HIV-1 integrase inhibitors

2012 ◽  
Vol 23 (7-8) ◽  
pp. 683-703 ◽  
Author(s):  
X.H. Sun ◽  
J.Q. Guan ◽  
J.J. Tan ◽  
C. Liu ◽  
C.X. Wang
Keyword(s):  
3D Qsar ◽  
Quinoline Ring ◽  
Integrase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Pharmacophore and docking-based 3D-QSAR studies on HIV-1 integrase inhibitors

2014 ◽  
Vol 30 (2) ◽  
pp. 297-305 ◽  
Author(s):  
Xiaoyi Zhang ◽  
Dongjie Deng ◽  
Jianjun Tan ◽  
Yu He ◽  
Chunhua Li ◽  
...  
Keyword(s):  
3D Qsar ◽  
Integrase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Homology Model-Guided 3D-QSAR Studies of HIV-1 Integrase Inhibitors

2012 ◽  
Vol 52 (2) ◽  
pp. 515-544 ◽  
Author(s):  
Horrick Sharma ◽  
Xiaolin Cheng ◽  
John K. Buolamwini
Keyword(s):  
3D Qsar ◽  
Homology Model ◽  
Integrase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors

2011 ◽  
Vol 27 (3) ◽  
pp. 339-347 ◽  
Author(s):  
Karnati Konda Reddy ◽  
Sanjeev Kumar Singh ◽  
Nigus Dessalew ◽  
Sunil Kumar Tripathi ◽  
Chandrabose Selvaraj
Keyword(s):  
3D Qsar ◽  
Integrase Inhibitors ◽  
Pharmacophore Modelling ◽  
Qsar Studies ◽  
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.

Computational Studies of 3D-QSAR on a Highly Active Series of Naturally Occurring Nonnucleoside Inhibitors of HIV-1 RT (NNRTI)

2020 ◽  
pp. 2050036
Author(s):  
Waqar Hussain ◽  
Arshia Majeed ◽  
Ammara Akhtar ◽  
Nouman Rasool
Keyword(s):  
Three Dimensional ◽  
3D Qsar ◽  
Qsar Modeling ◽  
Qsar Analysis ◽  
Qsar Studies ◽  
Highly Active ◽  
Naturally Occurring ◽  
Zinc Database ◽  
Immunodeficiency Syndrome ◽  
Hiv 1

HIV is one of the deadliest viruses in the history of mankind, it is the root cause of Acquired Immunodeficiency Syndrome (AIDS) around the world. Despite the fact that the antiviral therapy used against HIV-1 infection is effective, there is also rapidly growing cases of drug resistance in the infected patient along with different severe side effects. Therefore, it is of dire and immediate need to find novel inhibitors against HIV-1 Reverse Transcriptase (RT). In this study, the potential of naturally occurring compounds extracted from plants has been studied with the help of Three-Dimensional-Quantitative Structure–Activity Relationships (3D-QSAR) analysis. A total of 20 compounds, retrieved from a ZINC database, were analyzed with the help of 3D-QSAR to identify a potential inhibitor of HIV-1 RT. By evaluation of seven models generated with the help of MIF analysis and 3D-QSAR modeling, compound 3 (ZINC ID: ZINC20759448) was observed to outperform others by showing optimal results in QSAR studies. This compound has also been biologically validated by a recently reported previous study. Thus, this compound can be used as a potential drug against infection caused by HIV-1, specifically AIDS.

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