Abstract
The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19 occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing viral epidemic due to coronavirus (SARS-CoV-2) primarily affected mainland China that now threatened to spread to populations in most countries of the world. In spite of this, there is currently no antiviral drug/ vaccine available against coronavirus infection, COVID-19. In the present study, computer-aided drug design-based screening to find out promising inhibitors against the coronavirus (SARS-CoV-2) leads to infection, COVID-19. The lead therapeutic molecule was investigated through docking and molecular dynamics simulations. In this, binding affinity of noscapines(23B)-protease of SARS-CoV-2 complex was evaluated through MD simulations at different temperatures. Our research group has established that noscapine is a chemotherapeutic agent for the treatment of drug resistant cancers; however, noscapine was also being used as anti-malarial, anti-stroke and cough-suppressant. This study suggests for the first time that noscapine exerts its antiviral effects by inhibiting viral protein synthesis.
Keywords: COVID-19; MD simulations; Protease of SARS-CoV-2; molecular docking; noscapine; screening.
【저자키워드】 COVID-19, molecular docking, MD simulations, Screening., Protease of SARS-CoV-2, noscapine, 【초록키워드】 Treatment, SARS-CoV-2, Coronavirus infection, Vaccine, coronavirus, Antiviral, Infection, molecular docking, docking, molecular dynamics, protease, MD simulations, binding affinity, Population, MD simulation, Novel coronavirus, Antiviral effect, China, Epidemic, outbreak, cancers, therapeutic, Research, molecular, inhibitor, noscapine, Viral protein, potential therapeutic agents, complex, country, chemotherapeutic agent, affected, occurred, spread to, investigated, evaluated, inhibiting, 【제목키워드】 SARS-CoV-2, MD simulation, understanding, temperature, the binding affinity,