Computational insights into tetracyclines as inhibitors against SARS-CoV-2 Mpro via combinatorial molecular simulation calculations

The COVID-19 pandemic raised by SARS-CoV-2 is a public health emergency. However, lack of antiviral drugs and vaccine against human coronaviruses demands a concerted approach to challenge the SARS-CoV-2 infection. Under limited resource and urgency, combinatorial computational approaches to identify...

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Veröffentlicht in:	Life sciences (1973) 2020-09, Vol.257, p.118080-118080, Article 118080
Hauptverfasser:	Bharadwaj, Shiv, Lee, Kyung Eun, Dwivedi, Vivek Dhar, Kang, Sang Gu
Format:	Artikel
Sprache:	eng
Schlagworte:	Antibiotics Antiviral agents chemical interactions Combinatorial analysis Computer applications Coronaviruses COVID-19 COVID-19 infection Crystal structure Demeclocycline Doxycycline Drug repurposing Dynamic stability humans Infections Inhibitors Lead compounds Ligands Minocycline Molecular docking Molecular dynamics Molecular simulation calculations Molecular structure Pandemics proteinases Public health SARS-CoV-2 Mpro Severe acute respiratory syndrome Severe acute respiratory syndrome coronavirus 2 Simulation Simulation analysis simulation models Substrates tetracycline Tetracyclines therapeutics Vaccines Viral diseases
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