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Volume 13   Issue 2   Year 2018
Development of Potential HIV-1 Inhibitors by In Silico Click Chemistry And Molecular Modeling Methods

Andrianov A.M., Nikolaev G.I., Kashyn I.A., Tuzikov A.V.

Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus,  Minsk, Republic of Belarus
United Institute of Informatics Problems, National Academy of Sciences of Belarus, Minsk, Republic of Belarus

 
Abstract. Design of novel potential HIV-1 inhibitors able to block CD4-binding site of the envelope gp120 protein was carried out based on  click  chemistry in silico, a methodology allowing one to generate a large number of drug candidates by assembly  from small modular units and to study their properties.  Using the methods of molecular modeling, the neutralizing activity of designed molecules was evaluated, as a result of which five leading compounds that are promising for synthesis and biological trials were identified. Their chemical formulas are C24H23N7O2, C23H20N6O2, C21H17F3N6, C22H20ClN9O and C19H15N9O. It has been shown that these compounds can be used as good scaffolds for the development of novel potent and broad anti-HIV drugs with extensive viral neutralization effect.
 
Key words: HIV-1, gp120 protein, HIV-1 inhibitors, computer-aided drug design, in silico click chemistry, molecular docking, molecular dynamics.
Table of Contents Original Article
Math. Biol. Bioinf.
2018;13(2):507-525
doi: 10.17537/2018.13.507
published in Russian

Abstract (rus.)
Abstract (eng.)
Full text (rus., pdf)
References

 

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