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In Silico Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10.
Eissa, Ibrahim H; Khalifa, Mohamed M; Elkaeed, Eslam B; Hafez, Elsayed E; Alsfouk, Aisha A; Metwaly, Ahmed M.
  • Eissa IH; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
  • Khalifa MM; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
  • Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, Almaarefa University, Riyadh 13713, Saudi Arabia.
  • Hafez EE; Department of Plant Protection and Biomolecular Diagnosis, ALCRI, City of Scientific Research and Technological Applications, New Borg El-Arab City 21934, Egypt.
  • Alsfouk AA; Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, Riyadh 11564, Saudi Arabia.
  • Metwaly AM; Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Molecules ; 26(20)2021 Oct 12.
Article in English | MEDLINE | ID: covidwho-1518621
ABSTRACT
In continuation of our previous effort, different in silico selection methods were applied to 310 naturally isolated metabolites that exhibited antiviral potentialities before. The applied selection methods aimed to pick the most relevant inhibitor of SARS-CoV-2 nsp10. At first, a structural similarity study against the co-crystallized ligand, S-Adenosyl Methionine (SAM), of SARS-CoV-2 nonstructural protein (nsp10) (PDB ID 6W4H) was carried out. The similarity analysis culled 30 candidates. Secondly, a fingerprint study against SAM preferred compounds 44, 48, 85, 102, 105, 182, 220, 221, 282, 284, 285, 301, and 302. The docking studies picked 48, 182, 220, 221, and 284. While the ADMET analysis expected the likeness of the five candidates to be drugs, the toxicity study preferred compounds 48 and 182. Finally, a density-functional theory (DFT) study suggested vidarabine (182) to be the most relevant SARS-Cov-2 nsp10 inhibitor.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Biological Products / Viral Regulatory and Accessory Proteins / SARS-CoV-2 Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26206151

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Biological Products / Viral Regulatory and Accessory Proteins / SARS-CoV-2 Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26206151