Coronavirus disease 2019 drug discovery through molecular docking

Abstract

<ns4:p><ns4:bold>Background: </ns4:bold>The dawn of the year 2020 witnessed the spread of the highly infectious and communicable disease coronavirus disease 2019 (COVID-19) globally since it was first reported in 2019. Severe acute respiratory syndrome coronavirus-2 is the main causative agent. In total, 3,096,626 cases and 217,896 deaths owing to COVID-19 were reported by 30th April, 2020 by the World Health Organization. This means infection and deaths show an exponential growth globally. In order to tackle this pandemic, it is necessary to find possible easily accessible therapeutic agents till an effective vaccine is developed.</ns4:p><ns4:p> <ns4:bold>Methods:</ns4:bold> In this study, we present the results of molecular docking processes through high throughput virtual screening to analyze drugs recommended for the treatment of COVID-19.</ns4:p><ns4:p> <ns4:bold>Results:</ns4:bold> Atovaquone, fexofenadine acetate (Allegra), ethamidindole, baicalin, glycyrrhetic acid, justicidin D, euphol, and curine are few of the lead molecules found after docking 129 known antivirals, antimalarial, antiparasitic drugs and 992 natural products.</ns4:p><ns4:p> <ns4:bold>Conclusions: </ns4:bold>These molecules could act as an effective inhibitory drug against COVID-19.</ns4:p>

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

“…Multiple attempts have already been made to employ virtual screening of varying library sizes to identify approved drugs, as well as discover new molecules, that can effectively inhibit SARS-CoV-2 viral infection (Jin et al, 2020a;Strodel et al, 2020;Zhou et al, 2020c;Naik et al, 2020;Fischer et al, 2020;Ton et al, 2020;Panda et al, 2020;Yu et al, 2020;Singh and Florez, 2020;Kadioglu et al, 2020), with more than one screen is focused solely on M pro (Strodel et al, 2020;Fischer et al, 2020;Yu et al, 2020;Singh and Florez, 2020). It is important to note that in the case of M pro , the conformational plasticity of the active site means that screening against a single conformation, as is done in these studies, may be less effective at identifying functional hits.…”

Online dashboard and data analysis approach for assessing COVID-19 case and death data

“…The WHO have reported the following numbers of cases and deaths worldwide: January 31, 9,847 cases and 213 deaths 3 ; February 29, 85,961 cases and 2,941 deaths 4 ; March 31, 754,933 cases and 36,522 deaths 5 ; and April 30, 3,096,626 cases and 217,896 deaths 6 . These reports show an increment of cases in February of 872.97%, in March of 878.22%, and in April of 410.18%, as well as an increment of deaths in February of 1,387.26%, in March of 1,241.82%, and in April of 596.61% 7 . Based on these percentiles, we can observe an exponential growth of the disease.…”

The Beneficial Effects of Morusin, an Isoprene Flavonoid Isolated from the Root Bark of Morus

“…One possible explanation may be that morusin exerts its effects by allosteric inhibition of essential viral components. Of note, an in silico analysis proposed that morusin could directly inhibit HIV-1 reverse transcriptase activity [ 78 ] and SARS-CoV-2 protease [ 79 ].…”