Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 39, Issue 7, Pages 2659-2672Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2020.1752310
Keywords
Protease of SARS-CoV-2; COVID-19; molecular docking; MD simulations; noscapine; screening
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Funding
- University of Delhi under DST-PURSE grant
- Council of Scientific and Industrial Research (CSIR)
- SERB-DST, New Delhi, Government of India
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The current outbreak of novel coronavirus causing COVID-19 requires urgent identification of therapeutic agents, as there are currently no available antiviral drugs/vaccines. This study utilized computer-aided drug design to screen for potential inhibitors, identifying noscapine as a promising antiviral agent against coronavirus (SARS-CoV-2).
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.
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