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 ◽  
...  
2013 ◽  
Vol 31 (sup1) ◽  
pp. 126-126
Author(s):  
Alexander M. Andrianov ◽  
Yuri V. Kornoushenko ◽  
Ivan A. Kashyn ◽  
Alexander V. Tuzikov

Author(s):  
A.M. Andrianov ◽  
A.M. Yushkevich ◽  
I.P. Bosko ◽  
A.D. Karpenko ◽  
Yu.V. Kornoushenko ◽  
...  

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.


Author(s):  
A. M. Andrianov ◽  
A. M. Yushkevich ◽  
I. P. Bosko ◽  
A. D. Karpenko ◽  
Yu. V. Kornoushenko ◽  
...  

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.


2011 ◽  
Vol 7 (4) ◽  
pp. 309-316 ◽  
Author(s):  
Jian Jun Tan ◽  
Bin Zhang ◽  
Xiao Jing Cong ◽  
Lei Fu Yang ◽  
Bin Liu ◽  
...  

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