Screening and identification of potential MERS-CoV papain-like protease (PLpro) inhibitors; Steady-state kinetic and Molecular dynamic studies.

Ali Dahhas, Mohammed; M Alkahtani, Hamad; Malik, Ajamaluddin; Almehizia, Abdulrahman A; Bakheit, Ahmed H; Akber Ansar, Siddique; AlAbdulkarim, Abdullah S; S Alrasheed, Lamees; Alsenaidy, Mohammad A

Ali Dahhas, Mohammed; M Alkahtani, Hamad; Malik, Ajamaluddin; Almehizia, Abdulrahman A; Bakheit, Ahmed H; Akber Ansar, Siddique; AlAbdulkarim, Abdullah S; S Alrasheed, Lamees; Alsenaidy, Mohammad A.

Afiliação

Ali Dahhas M; Department of Pharmaceutics, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
M Alkahtani H; Department of Pharmaceutical Chemistry, Department Chairman, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
Malik A; Department of Biochemistry, College of Science, King Saud University. King Saud University, PO Box 2455, Riyadh 11451, Saudi Arabia.
Almehizia AA; Department of Pharmaceutical Chemistry, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
Bakheit AH; Department of Pharmaceutical Chemistry, Department Chairman, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
Akber Ansar S; Department of Pharmaceutical Chemistry, Department Chairman, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
AlAbdulkarim AS; Department of Pharmaceutics, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
S Alrasheed L; Department of Pharmaceutical Chemistry, Department Chairman, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
Alsenaidy MA; Department of Pharmaceutics, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.

Saudi Pharm J ; 31(2): 228-244, 2023 Feb.

Article em En | MEDLINE | ID: mdl-36540698

Palavras-chave

3CLpro, 3-Chymotrypsin -like Protease; ADMET, Absorption, distribution, metabolism, excretion and toxicity; CFR, Case fatality rate; DTT, Dithiothreitol; Drug Design; Drug Discovery; E. coli, Escherichia coli; EDTA, Ethylenediaminetetraacetic acid; HCoV-, Human Coronavirus; HIA, Human intestinal absorption; His-tag, Histidine tag; IPTG, Isopropyl b-D-1-thiogalactopyranoside; Inhibitors; Kan, Kanamicyn; LB, LuriaBertani; MD, Molecular dynamic; MERS-CoV PLpro Inhibitors; MOE, Molecular Operating Environment; MPLpro, MERS papain-like protease; Molecular Docking; Molecular dynamic simulation; Ni-NTA, Nickel-nitrilotri; Nonstructural proteins; PLIF, Protein- ligand interaction fingerprint; Papain-like protease; Protease; RMSD, Root Mean Square Deviation; RMSF, Root Mean Square Fluctuation; pp1a, Polyprotein 1a; pp1b, Polyprotein 1b

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Texto completo: 1 Bases de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Revista: Saudi Pharm J Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Arábia Saudita

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