Neoechinulin A as a Promising SARS-CoV-2 M<sup>pro</sup> Inhibitor: In Vitro and In Silico Study Showing the Ability of Simulations in Discerning Active from Inactive Enzyme Inhibitors.

Alhadrami, Hani A; Burgio, Gaia; Thissera, Bathini; Orfali, Raha; Jiffri, Suzan E; Yaseen, Mohammed; Sayed, Ahmed M; Rateb, Mostafa E

Neoechinulin A as a Promising SARS-CoV-2 M^pro Inhibitor: In Vitro and In Silico Study Showing the Ability of Simulations in Discerning Active from Inactive Enzyme Inhibitors.

Alhadrami, Hani A; Burgio, Gaia; Thissera, Bathini; Orfali, Raha; Jiffri, Suzan E; Yaseen, Mohammed; Sayed, Ahmed M; Rateb, Mostafa E.

Afiliação

Alhadrami HA; Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, King Abdulaziz University, P.O. Box 80402, Jeddah 21589, Saudi Arabia.
Burgio G; Molecular Diagnostic Laboratory, King Abdulaziz University Hospital, King Abdulaziz University, P.O. Box 80402, Jeddah 21589, Saudi Arabia.
Thissera B; Special Infectious Agent Unit, King Fahd Medical Research Center, King Abdulaziz University, P.O. Box 80402, Jeddah 21589, Saudi Arabia.
Orfali R; School of Computing, Engineering and Physical Sciences, University of the West of Scotland, Paisley PA1 2BE, UK.
Jiffri SE; School of Computing, Engineering and Physical Sciences, University of the West of Scotland, Paisley PA1 2BE, UK.
Yaseen M; Department of Pharmacognosy, College of Pharmacy, King Saud University, P.O. Box 22452, Riyadh 11495, Saudi Arabia.
Sayed AM; King Fahd Medical Research Center, King Abdulaziz University, P.O. Box 80402, Jeddah 21589, Saudi Arabia.
Rateb ME; School of Computing, Engineering and Physical Sciences, University of the West of Scotland, Paisley PA1 2BE, UK.

Mar Drugs ; 20(3)2022 Feb 24.

Article em En | MEDLINE | ID: mdl-35323462

Assuntos

Antivirais/química; Proteases 3C de Coronavírus/antagonistas & inibidores; Inibidores de Cisteína Proteinase/química; Alcaloides Indólicos/química; Piperazinas/química; SARS-CoV-2/enzimologia; Alcaloides/química; Alcaloides/isolamento & purificação; Antivirais/isolamento & purificação; Aspergillus fumigatus/química; Inibidores de Cisteína Proteinase/isolamento & purificação; Alcaloides Indólicos/isolamento & purificação; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Piperazinas/isolamento & purificação

Palavras-chave

Aspergillus fumigatus; SARS-CoV-2 Mpro; molecular docking; neoechinulin A; steered molecular dynamics simulation

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Antivirais / Piperazinas / Inibidores de Cisteína Proteinase / Alcaloides Indólicos / Proteases 3C de Coronavírus / SARS-CoV-2 Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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