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Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease.
Life Sci. 2020 Jun 15; 251:117627.LS

Abstract

AIMS

In December 2019, the Coronavirus disease-2019 (COVID-19) virus has emerged in Wuhan, China. In this research, the first resolved COVID-19 crystal structure (main protease) was targeted in a virtual screening study by of FDA approved drugs dataset. In addition, a knowledge gap in relations of COVID-19 with the previously known fatal Coronaviruses (CoVs) epidemics, SARS and MERS CoVs, was covered by investigation of sequence statistics and phylogenetics.

MATERIALS AND METHODS

Molecular modeling, virtual screening, docking, sequence comparison statistics and phylogenetics of the COVID-19 main protease were investigated.

KEY FINDINGS

COVID-19 Mpro formed a phylogenetic group with SARS CoV that was distant from MERS CoV. The identity% was 96.061 and 51.61 for COVID-19/SARS and COVID-19/MERS CoV sequence comparisons, respectively. The top 20 drugs in the virtual screening studies comprised a broad-spectrum antiviral (ribavirin), anti-hepatitis B virus (telbivudine), two vitamins (vitamin B12 and nicotinamide) and other miscellaneous systemically acting drugs. Of special interest, ribavirin had been used in treating cases of SARS CoV.

SIGNIFICANCE

The present study provided a comprehensive targeting of the first resolved COVID+19 structure of Mpro and found a suitable save drugs for repurposing against the viral Mpro. Ribavirin, telbivudine, vitamin B12 and nicotinamide can be combined and used for COVID treatment. This initiative relocates already marketed and approved safe drugs for potential use in COVID-treatment.

Authors+Show Affiliations

Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia; Department of Pharmacology, Faculty of Veterinary Medicine, Kafrelshikh University, Kafrelshikh 33516, Egypt. Electronic address: mkandeel@kfu.edu.sa.Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32251634

Citation

Kandeel, Mahmoud, and Mohammed Al-Nazawi. "Virtual Screening and Repurposing of FDA Approved Drugs Against COVID-19 Main Protease." Life Sciences, vol. 251, 2020, p. 117627.
Kandeel M, Al-Nazawi M. Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease. Life Sci. 2020;251:117627.
Kandeel, M., & Al-Nazawi, M. (2020). Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease. Life Sciences, 251, 117627. https://doi.org/10.1016/j.lfs.2020.117627
Kandeel M, Al-Nazawi M. Virtual Screening and Repurposing of FDA Approved Drugs Against COVID-19 Main Protease. Life Sci. 2020 Jun 15;251:117627. PubMed PMID: 32251634.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease. AU - Kandeel,Mahmoud, AU - Al-Nazawi,Mohammed, Y1 - 2020/04/03/ PY - 2020/02/25/received PY - 2020/03/27/revised PY - 2020/03/30/accepted PY - 2020/4/7/pubmed PY - 2020/4/29/medline PY - 2020/4/7/entrez KW - 2019-Novel Coronavirus KW - COVID-19, 2019-nCoV KW - Main protease KW - Molecular modeling KW - Wuhan Coronavirus SP - 117627 EP - 117627 JF - Life sciences JO - Life Sci. VL - 251 N2 - AIMS: In December 2019, the Coronavirus disease-2019 (COVID-19) virus has emerged in Wuhan, China. In this research, the first resolved COVID-19 crystal structure (main protease) was targeted in a virtual screening study by of FDA approved drugs dataset. In addition, a knowledge gap in relations of COVID-19 with the previously known fatal Coronaviruses (CoVs) epidemics, SARS and MERS CoVs, was covered by investigation of sequence statistics and phylogenetics. MATERIALS AND METHODS: Molecular modeling, virtual screening, docking, sequence comparison statistics and phylogenetics of the COVID-19 main protease were investigated. KEY FINDINGS: COVID-19 Mpro formed a phylogenetic group with SARS CoV that was distant from MERS CoV. The identity% was 96.061 and 51.61 for COVID-19/SARS and COVID-19/MERS CoV sequence comparisons, respectively. The top 20 drugs in the virtual screening studies comprised a broad-spectrum antiviral (ribavirin), anti-hepatitis B virus (telbivudine), two vitamins (vitamin B12 and nicotinamide) and other miscellaneous systemically acting drugs. Of special interest, ribavirin had been used in treating cases of SARS CoV. SIGNIFICANCE: The present study provided a comprehensive targeting of the first resolved COVID+19 structure of Mpro and found a suitable save drugs for repurposing against the viral Mpro. Ribavirin, telbivudine, vitamin B12 and nicotinamide can be combined and used for COVID treatment. This initiative relocates already marketed and approved safe drugs for potential use in COVID-treatment. SN - 1879-0631 UR - https://www.unboundmedicine.com/medline/citation/32251634/Virtual_screening_and_repurposing_of_FDA_approved_drugs_against_COVID_19_main_protease_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0024-3205(20)30375-1 DB - PRIME DP - Unbound Medicine ER -