A Hybrid Structure/Pharmacophore-Based Virtual Screening Approach to Design Potential Leads: A Computer-Aided Design of South African HIV-1 Subtype C Protease Inhibitors

2013 ◽  
Vol 74 (5) ◽  
pp. 283-295 ◽  
Author(s):  
Mahmoud E. S. Soliman
Keyword(s):  
Virtual Screening ◽  
Protease Inhibitors ◽  
South African ◽  
Computer Aided Design ◽  
Hybrid Structure ◽  
Subtype C ◽  
Computer Aided ◽  
Aided Design ◽  
Hiv 1 ◽  
Virtual Screening Approach

scholarly journals 193 Computer-aided design of novel HIV-1 entry inhibitors based on glycosphingolipids

2013 ◽  
Vol 31 (sup1) ◽  
pp. 126-126
Author(s):  
Alexander M. Andrianov ◽  
Yuri V. Kornoushenko ◽  
Ivan A. Kashyn ◽  
Alexander V. Tuzikov
Keyword(s):  
Computer Aided Design ◽  
Entry Inhibitors ◽  
Computer Aided ◽  
Aided Design ◽  
Hiv 1

scholarly journals Click chemistry and molecular modeling methods in computer-aided design and identification of potential HIV-1 inhibitors

2021 ◽  
Vol 65 (6) ◽  
pp. 680-691
Author(s):  
A. M. Andrianov ◽  
A. M. Yushkevich ◽  
I. P. Bosko ◽  
A. D. Karpenko ◽  
Yu. V. Kornoushenko ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Click Chemistry ◽  
Computer Aided Design ◽  
Integrated Approach ◽  
Viral Envelope ◽  
Fusion Inhibitors ◽  
Computer Aided ◽  
Host Cell Membranes ◽  
Aided Design ◽  
Hiv 1

An integrated approach including the click chemistry methodology, molecular docking, quantum mechanics, and molecular dynamics was used to perform the computer-aided design of potential HIV-1 inhibitors able to block the membrane- proximal external region (MPER) of HIV-1 gp41 that plays an important role in the fusion of the viral and host cell membranes. Evaluation of the binding efficiency of the designed compounds to the HIV-1 MPER peptide was performed using the methods of molecular modeling, resulting in nine chemical compounds that exhibit the high-affinity binding to this functionally important site of the trimeric “spike” of the viral envelope. The data obtained indicate that the identified compounds are promising for the development of novel antiviral drugs, HIV fusion inhibitors blocking the early stages of HIV infection.

Computer-Aided Design, Synthesis, and Biological Activity Evaluation of Potent Fusion Inhibitors Targeting HIV-1 gp41

2011 ◽  
Vol 7 (4) ◽  
pp. 309-316 ◽  
Author(s):  
Jian Jun Tan ◽  
Bin Zhang ◽  
Xiao Jing Cong ◽  
Lei Fu Yang ◽  
Bin Liu ◽  
...  
Keyword(s):  
Biological Activity ◽  
Computer Aided Design ◽  
Design Synthesis ◽  
Activity Evaluation ◽  
Fusion Inhibitors ◽  
Computer Aided ◽  
Aided Design ◽  
Hiv 1

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase

2006 ◽  
Vol 16 (3) ◽  
pp. 663-667 ◽  
Author(s):  
William L. Jorgensen ◽  
Juliana Ruiz-Caro ◽  
Julian Tirado-Rives ◽  
Aravind Basavapathruni ◽  
Karen S. Anderson ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Computer Aided Design ◽  
Computer Aided ◽  
Aided Design ◽  
Nucleoside Inhibitors ◽  
Hiv 1

Computer-Aided Design, Synthesis and Validation of 2-Phenylquinazolinone Fragments as CDK9 Inhibitors with Anti-HIV-1 Tat-Mediated Transcription Activity

ChemMedChem ◽  
2013 ◽  
Vol 8 (12) ◽  
pp. 1941-1953 ◽  
Author(s):  
Luca Sancineto ◽  
Nunzio Iraci ◽  
Serena Massari ◽  
Vanessa Attanasio ◽  
Gianmarco Corazza ◽  
...  
Keyword(s):  
Computer Aided Design ◽  
Design Synthesis ◽  
Transcription Activity ◽  
Computer Aided ◽  
Aided Design ◽  
Anti Hiv ◽  
Hiv 1

scholarly journals Kinetic and thermodynamic characterisation of HIV-protease inhibitors against E35D↑G↑S mutant in the South African HIV-1 subtype C protease

2019 ◽  
Vol 34 (1) ◽  
pp. 1451-1456 ◽  
Author(s):  
Sibusiso Maseko ◽  
Eden Padayachee ◽  
Siyabonga Maphumulo ◽  
Thavendran Govender ◽  
Yasien Sayed ◽  
...  
Keyword(s):  
Protease Inhibitors ◽  
South African ◽  
Hiv Protease ◽  
Hiv Protease Inhibitors ◽  
Subtype C ◽  
The South ◽  
Hiv 1
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