Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2'-<i>o</i>-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs.

Eissa, Ibrahim H; Alesawy, Mohamed S; Saleh, Abdulrahman M; Elkaeed, Eslam B; Alsfouk, Bshra A; El-Attar, Abdul-Aziz M M; Metwaly, Ahmed M

Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2'-o-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs.

Eissa, Ibrahim H; Alesawy, Mohamed S; Saleh, Abdulrahman M; Elkaeed, Eslam B; Alsfouk, Bshra A; El-Attar, Abdul-Aziz M M; Metwaly, Ahmed M.

Afiliação

Eissa IH; Pharmaceutical Medicinal Chemistry and Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Alesawy MS; Pharmaceutical Medicinal Chemistry and Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Saleh AM; Pharmaceutical Medicinal Chemistry and 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.
Alsfouk BA; Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
El-Attar AMM; Pharmaceutical Analytical Chemistry Department, Faculty of Pharmacy, Al-Azhar University, Cairo 11884, Egypt.
Metwaly AM; Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.

Molecules ; 27(7)2022 Mar 31.

Article em En | MEDLINE | ID: mdl-35408684

Assuntos

Metiltransferases; SARS-CoV-2; Proteínas não Estruturais Virais; Proteínas Virais Reguladoras e Acessórias; Ertapenem/farmacologia; Ligantes; Metiltransferases/antagonistas & inibidores; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; S-Adenosilmetionina/química; SARS-CoV-2/efeitos dos fármacos; Proteínas não Estruturais Virais/antagonistas & inibidores; Proteínas Virais Reguladoras e Acessórias/antagonistas & inibidores

Palavras-chave

FDA approved drugs; MD simulations; MMPBSA; SARS-CoV-2 nsp16-nsp10 2'-o-methyltransferase; molecular docking; molecular fingerprints; structural similarity

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Proteínas não Estruturais Virais / Proteínas Virais Reguladoras e Acessórias / SARS-CoV-2 / Metiltransferases Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Egito

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