Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures

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.

Graphical Abstract

Communicated by Ramaswamy H. Sarma

Keywords:

• Protease of SARS-CoV-2
• COVID-19
• molecular docking
• MD simulations
• noscapine
• screening

Acknowledgements

One of the authors, Durgesh Kumar (DK) thankfully acknowledges the guidance provided by Prof. B. Jayaram, Incharge, SCFBio, Indian Institute of Technology, New Delhi, India and also for providing facilities and training; and also thankful to the Department of Chemistry, University of Delhi, Delhi, India for providing facilities to purse his research work.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Prof. Ramesh Chandra (RC) thankfully acknowledges the financial assistance provided by the University of Delhi under DST-PURSE grant; Council of Scientific and Industrial Research (CSIR) and SERB-DST, New Delhi, Government of India.