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Tytuł pozycji:

In Silico Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10.

Tytuł:
In Silico Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10.
Autorzy:
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.
Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Oct 12; Vol. 26 (20). Date of Electronic Publication: 2021 Oct 12.
Typ publikacji:
Journal Article
Język:
English
Imprint Name(s):
Original Publication: Basel, Switzerland : MDPI, c1995-
MeSH Terms:
Antiviral Agents/*chemistry
Biological Products/*chemistry
SARS-CoV-2/*metabolism
Viral Regulatory and Accessory Proteins/*antagonists & inhibitors
Antiviral Agents/metabolism ; Antiviral Agents/therapeutic use ; Binding Sites ; Biological Products/metabolism ; Biological Products/therapeutic use ; COVID-19/pathology ; Density Functional Theory ; Humans ; Ligands ; Molecular Docking Simulation ; S-Adenosylmethionine/chemistry ; S-Adenosylmethionine/metabolism ; SARS-CoV-2/isolation & purification ; Small Molecule Libraries/chemistry ; Small Molecule Libraries/metabolism ; Small Molecule Libraries/therapeutic use ; Vidarabine/chemistry ; Vidarabine/metabolism ; Vidarabine/therapeutic use ; Viral Regulatory and Accessory Proteins/metabolism ; COVID-19 Drug Treatment
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Grant Information:
Fast-track Research Funding program eanship of Scientific Research at Princess Nourah bint Abdulrahman University
Contributed Indexing:
Keywords: ADMET; COVID-19; DFT; SARS-Cov-2 nsp10; fingerprint; molecular docking; natural products; structural similarity; toxicity
Substance Nomenclature:
0 (Antiviral Agents)
0 (Biological Products)
0 (Ligands)
0 (NSP10 protein, SARS-CoV-2)
0 (Small Molecule Libraries)
0 (Viral Regulatory and Accessory Proteins)
7LP2MPO46S (S-Adenosylmethionine)
FA2DM6879K (Vidarabine)
Entry Date(s):
Date Created: 20211023 Date Completed: 20211027 Latest Revision: 20231107
Update Code:
20240105
PubMed Central ID:
PMC8539059
DOI:
10.3390/molecules26206151
PMID:
34684735
Czasopismo naukowe
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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