Deciphering the molecular details of interactions between anti-COVID drugs and functional human proteins: in silico approach

被引：3
|
作者：
Trusova, Valeriya M. [1 ]
Zhytniakivska, Olga A. [1 ]
Tarabara, Uliana K. [1 ]
Vus, Kateryna A. [1 ]
Gorbenko, Galyna P. [1 ]
机构：
[1] Kharkov Natl Univ, Dept Med Phys & Biomed Nanotechnol, Kharkiv, Ukraine
来源：
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS | 2023年 / 233卷
关键词：
SARS-CoV-2; infection; Anti-COVID drugs; Functional proteins; Molecular docking; HUMAN SERUM-ALBUMIN; BINDING-SITES; LYSOZYME; DISCOVERY; QUALITY;
D O I：
10.1016/j.jpba.2023.115448
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
The molecular docking calculations have been employed to investigate the interactions a set of proteins with the repurposed anti-COVID drugs. The position of the therapeutic agents within the protein structure was dependent on a particular drug-protein system and varied from the binding cleft to the periphery of the polypeptide chain. Interactions involved in the drug-protein complexation includes predominantly hydrogen bonding and hydro-phobic contacts. The obtained results may be of particular importance while developing the anti-COVID stra-tegies as well as for deeper understanding of the drug pharmacodynamics and pharmacokinetics.
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页数：12
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