scholarly journals Computer-aided design of novel HIV-1 entry inhibitors blocking the virus envelope gp120 V3 loop

2012 ◽  
Vol 28 (6) ◽  
pp. 468-476 ◽  
Author(s):  
A. M. Andrianov ◽  
I. V. Anishchenko ◽  
M. A. Kisel ◽  
Yu. V. Kornoushenko ◽  
V. A. Nikolayevich ◽  
...  
Keyword(s):  
Computer Aided Design ◽  
V3 Loop ◽  
Virus Envelope ◽  
Entry Inhibitors ◽  
Computer Aided ◽  
Aided Design ◽  
Hiv 1 ◽  
Envelope Gp120

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 Design and Identification of Potential HIV-1 Entry Inhibitors Using In Silico Click Chemistry and Molecular Modeling Methods

2021 ◽  
Vol 16 (2) ◽  
pp. 317-334
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 ◽  
Entry Inhibitors ◽  
Fusion Inhibitors ◽  
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 computer-aided design of potential HIV-1 inhibitors able to block the membrane-proximal external region (MPER) of HIV-1 gp41, which 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 exhibiting 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.

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
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