Abstract
Many virus need their sulphydryl groups to be reduced in order to be allowed to enter cells. SARS-CoV-2, which belongs to Coronaviridae family and is responsible for coronavirus disease 2019 or COVID-19, has cysteine-rich proteins in its capsid as the main CoV protease (MPRO), which must be intact and active maintaining the viral activity. Considering that MPRO is an important molecular target for development of antiviral drugs, this work motivation was the structural study of the possible ways of interaction between drugs and viral cysteines by molecular docking technique for design of new potential inhibitors of MPRO and its virulence.
Highlights
SARS-CoV-2, which emerged in Wuhan (China) is the “new coronavirus” responsible for COVID-19
After studying the protonation state of ligand molecules at pH 7.4, different systems formed by main CoV protease (MPRO) from SARS-Cov-2 + ligand were submitted to molecular docking simulations
It is important to emphasize that binding of AZT, vitamin D, chloroquine and hydroxychloroquine molecules to the same region of active site from MPRO enzyme of Coronavirus suggests that these compounds probably may have anti-viral activity
Summary
SARS-CoV-2, which emerged in Wuhan (China) is the “new coronavirus” responsible for COVID-19 (coronavirus disease). The initial cases of the disease have been attributed to the sale of live animals in Wuhan, which suggests a probable transmission of the virus from these animals to humans. Interpersonal contagion occurs through contaminated secretions, such as respiratory droplets, or contact with a contaminated surface. This easy transmissibility, worldwide, caused the global pandemic, as declared by the World. 23, 2020) 213 countries have been affected, when 2,544,792 cases have been confirmed, with China was the first country to adopt home isolation for tens of millions of
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