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A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease.
Hall, Donald C; Ji, Hai-Feng.
  • Hall DC; Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
  • Ji HF; Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA. Electronic address: hj56@drexel.edu.
Travel Med Infect Dis ; 35: 101646, 2020.
Article in English | MEDLINE | ID: covidwho-47222
ABSTRACT

BACKGROUND:

The COVID-19 has now been declared a global pandemic by the World Health Organization. There is an emergent need to search for possible medications.

METHOD:

Utilization of the available sequence information, homology modeling, and in slico docking a number of available medications might prove to be effective in inhibiting the SARS-CoV-2 two main drug targets, the spike glycoprotein, and the 3CL protease.

RESULTS:

Several compounds were determined from the in silico docking models that might prove to be effective inhibitors for SARS-CoV-2. Several antiviral medications Zanamivir, Indinavir, Saquinavir, and Remdesivir show potential as and 3CLPRO main proteinase inhibitors and as a treatment for COVID-19.

CONCLUSION:

Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CLPRO main proteinase. It is also exciting to uncover that Flavin Adenine Dinucleotide (FAD) Adeflavin, B2 deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-CoV-2 infections. The use of these off-label medications may be beneficial in the treatment of the COVID-19.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Pneumonia, Viral / Cysteine Endopeptidases / Viral Nonstructural Proteins / Coronavirus Infections / Drug Discovery / Spike Glycoprotein, Coronavirus / Betacoronavirus Limits: Humans Language: English Journal: Travel Med Infect Dis Journal subject: Communicable Diseases Year: 2020 Document Type: Article Affiliation country: J.tmaid.2020.101646

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Pneumonia, Viral / Cysteine Endopeptidases / Viral Nonstructural Proteins / Coronavirus Infections / Drug Discovery / Spike Glycoprotein, Coronavirus / Betacoronavirus Limits: Humans Language: English Journal: Travel Med Infect Dis Journal subject: Communicable Diseases Year: 2020 Document Type: Article Affiliation country: J.tmaid.2020.101646