In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2

Authors : Mücahit ÖZDEMİR, Baybars KÖKSOY, Deniz CEYHAN, Mustafa BULUT, Bahattin YALCİN
Pages : 691-712
Doi:10.18596/jotcsa.753157
View : 48 | Download : 12
Publication Date : 2020-10-30
Article Type : Research Paper
Abstract :The new emerging coronavirus insert ignore into journalissuearticles values(SARS-CoV-2); has become a global health problem with very rapid transmission from person to person, causing severe acute respiratory problems. In the circumstance, the discovery of vaccines or drugs to eradicate or reduce the impact of the COVID-19 has made it imperative to develop new approaches. In the current situation, many drugs on the drug bank have been researched computationally and the synthesis has not been emphasized much. We tested 42 coumarin derivatives insert ignore into journalissuearticles values(1a-14c); containing 14 different substituents, which are secondary metabolites of plants, and the anticoagulant coumadin insert ignore into journalissuearticles values(warfarin); drug as a reference by docking method on 6LU7 main protease. Optimized geometries, electron motions and energy values of all coumarins were also determined using the Density Functional Theory insert ignore into journalissuearticles values(DFT); method. Coumarins formed strong interactions with HIS41, CYS145 and other amino acids in the active site of the main protease. In general, 6,7-dihydroxy-3-phenylcoumarin derivatives gave relatively higher scores, and for all coumarins, biphenyl insert ignore into journalissuearticles values(for 10a, -8.6 kcal/mol; 10b, -8.3 kcal/mol; 10c -7.9 kcal/mol); and 4-trifluoromethylphenyl insert ignore into journalissuearticles values(for 13a, -8.1 kcal/mol; 13b, -8.1 kcal/mol; 13c -8.3 kcal/mol); substituted coumarin had the highest score. The coumarins data reported in this study serves as a stepping stone for in vitro and in vivo experimental research for vaccine development purposes.
Keywords : COVID 19 main protease, SARS CoV 2, Molecular docking, Drug design, Coumarins

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