Probing into the Flap-dimer Dynamics of the <i>Mycobacterium tuberculosis</i> Kasa Enzyme Binding Landscape Provides the Underlying Inhibitory Mechanisms of JSF-3285 and 5G.

Adewumi, Adeniyi T; Oluyemi, Wande M; Adewumi, Nonhlanhla; Adekunle, Yemi A; Alahmdi, Mohamed Issa; Abo-Dya, Nader E; Soliman, Mahmoud E S

Probing into the Flap-dimer Dynamics of the Mycobacterium tuberculosis Kasa Enzyme Binding Landscape Provides the Underlying Inhibitory Mechanisms of JSF-3285 and 5G.

Adewumi, Adeniyi T; Oluyemi, Wande M; Adewumi, Nonhlanhla; Adekunle, Yemi A; Alahmdi, Mohamed Issa; Abo-Dya, Nader E; Soliman, Mahmoud E S.

Afiliação

Adewumi AT; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, 4001, South Africa.
Oluyemi WM; Research Laboratories for Rational Design of Drugs and Biomaterials, Isiphephelo Court, Tsakane, 1550, Brakpan, Johannesburg East Rand, Gauteng, South Africa.
Adewumi N; Research Laboratories for Rational Design of Drugs and Biomaterials, Isiphephelo Court, Tsakane, 1550, Brakpan, Johannesburg East Rand, Gauteng, South Africa.
Adekunle YA; Department of Pharmaceutical and Medicinal Chemistry, College of Pharmacy, Afe Babalola University, Ado-Ekiti, Ekiti State, Nigeria.
Alahmdi MI; Research Laboratories for Rational Design of Drugs and Biomaterials, Isiphephelo Court, Tsakane, 1550, Brakpan, Johannesburg East Rand, Gauteng, South Africa.
Abo-Dya NE; Department of Chemistry, Faculty of Applied and Computer Sciences, Vaal University, Vanderbijl Park, South Africa.
Soliman MES; Chemical research Laboratory, BetaChem Pty Ltd, ERF5 Producta Road, Driemanskap, Heidelberg, 1441, Gauteng, South Africa.

Curr Top Med Chem ; 23(12): 1065-1080, 2023.

Article em En | MEDLINE | ID: mdl-36698229

Assuntos

Mycobacterium tuberculosis; Ligação Proteica; Simulação por Computador; Domínio Catalítico; Simulação de Dinâmica Molecular

Palavras-chave

Flap-dimer dynamics; Hydrophobic interaction; Indazole sulphonamide; Molecular mechanism; Mtb ß-ketoacyl-ACP synthase; Structure-based design.; TriC-α angle metrics; Virulence/drug resistance

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Mycobacterium tuberculosis Tipo de estudo: Prognostic_studies Idioma: En Revista: Curr Top Med Chem Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: África do Sul

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