Analysis of the binding sites of vitamin D 1&#945;-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: Homology modelling, molecular dynamics simulations and identification of key binding requirements.

Taban, Ismail M; Zhu, Jinge; DeLuca, Hector F; Simons, Claire

Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: Homology modelling, molecular dynamics simulations and identification of key binding requirements.

Taban, Ismail M; Zhu, Jinge; DeLuca, Hector F; Simons, Claire.

Afiliación

Taban IM; Medicinal Chemistry, School of Pharmacy & Pharmaceutical Sciences, Cardiff University, King Edward VII Avenue, Cardiff CF10 3NB, UK.
Zhu J; Department of Biochemistry, University of Wisconsin-Madison, 433 Babcock Drive, Madison, WI 53706-1544, USA.
DeLuca HF; Department of Biochemistry, University of Wisconsin-Madison, 433 Babcock Drive, Madison, WI 53706-1544, USA.
Simons C; Medicinal Chemistry, School of Pharmacy & Pharmaceutical Sciences, Cardiff University, King Edward VII Avenue, Cardiff CF10 3NB, UK. Electronic address: simonsc@cardiff.ac.uk.

Bioorg Med Chem ; 25(20): 5629-5636, 2017 10 15.

Article en En | MEDLINE | ID: mdl-28886997

Asunto(s)

25-Hidroxivitamina D3 1-alfa-Hidroxilasa/química; 25-Hidroxivitamina D3 1-alfa-Hidroxilasa/metabolismo; Modelos Químicos; Simulación de Dinámica Molecular; Vitamina D3 24-Hidroxilasa/química; Vitamina D3 24-Hidroxilasa/metabolismo; Secuencia de Aminoácidos; Sitios de Unión; Dominio Catalítico; Inhibidores Enzimáticos/química; Inhibidores Enzimáticos/farmacología; Humanos; Ligandos; Estructura Molecular; Unión Proteica/efectos de los fármacos; Homología de Secuencia

Palabras clave

Drug synthesis; Enzyme assays; Molecular dynamics simulations; Molecular modelling; Vitamin D 1α-hydroxylase (CYP27B1); Vitamin D 24-hydroxylase (CYP24A1)

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación de Dinámica Molecular / Vitamina D3 24-Hidroxilasa / 25-Hidroxivitamina D3 1-alfa-Hidroxilasa / Modelos Químicos Tipo de estudio: Diagnostic_studies Límite: Humans Idioma: En Revista: Bioorg Med Chem Asunto de la revista: BIOQUIMICA / QUIMICA Año: 2017 Tipo del documento: Article País de afiliación: Reino Unido

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