Performance of radial distribution function- based descriptors in the chemoinformatic studies of HIV-1 protease (CROSBI ID 275932)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Novak, Jurica ; Grishina, Maria A. ; Potemkin, Vladimir A. ; Gasteiger, Johann
engleski
Performance of radial distribution function- based descriptors in the chemoinformatic studies of HIV-1 protease
Aim: This letter investigates the role of radial distribution function-based descriptors for in silico design of new drugs. Methodology: The multiple linear regression models for HIV-1 protease and its complexes with a series of inhibitors were constructed. A detailed analysis of major atomic contributions to the radial distribution function descriptor weighted by the number of valence shell electrons identified residues Arg8, Asp29 and residues of the catalytic triad as crucial for the correlation with the inhibition constant, together with residues Asp30 and Ile50, whose mutations are known to cause an emergence of drug resistant variants. Conclusion: This study demonstrates an easy and fast assessment of the activity of potential drugs and the derivation of structural information of their complexes with the receptor or enzyme.
drug design ; HIV protease ; inhibitors ; QSAR ; radial distribution function ; RDF
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Podaci o izdanju
12 (4)
2020.
299-309
objavljeno
1756-8919
1756-8927
10.4155/fmc-2019-0241
Povezanost rada
Kemija, Interdisciplinarne prirodne znanosti, Farmacija