Molecular docking of cyanine and squarylium dyes with SARS-CoV-2 proteases NSP3, NSP5 and NSP12

作     者：Pavel Pronkin Alexander Tatikolov Pavel Pronkin;Alexander Tatikolov

作者机构：n.m.emanuel institute of biochemical physicsrussian academy of sciencesmoscow 119991russia 

出 版 物：《Quantitative Biology》 (定量生物学（英文版）)

年 卷 期：2021年第9卷第4期

页      面：440-450页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 100705[医学-微生物与生化药学] 1001[医学-基础医学(可授医学、理学学位)] 100103[医学-病原生物学] 10[医学] 

基　　金：Molecular graphics analyses performed with UCSF Chimera are developed by the Resource for Biocomputing,Visualization Informatics at the University of California,San Francisco,with support from NIH P41-GM103311 

主　　题：SARS-CoV-2 proteases polymethine dyes squarylium dyes noncovalent interaction molecular docking 

摘      要：Background:The outbreak and continued spread of coronavirus infection(COVID-19)sets the goal of finding new tools and methods to develop analytical procedures and tests to detect,study infection and prevent ***:The noncovalent binding of cyanine and squarylium dyes of different classes(60 compounds in total)with the proteases NSP3,NSP5,and NSP12 of SARS-CoV-2 was studied by the method of molecular ***:The interaction energies and spatial configurations of dye molecules in complexes with NSP3,NSP5,and NSP12 have been ***:A number of anionic dyes showing lower values of the total energy Etot could be recommended for practical research in the development of agents for the detection and inactivation of the coronavirus.