A DFT and molecular docking study of xerantholide and its interaction with Neisseria gonorrhoeae carbonic anhydrase.

Nyambe, Moola M; Archibong, Edet F; Chinsembu, Kazhila C

Nyambe, Moola M; Archibong, Edet F; Chinsembu, Kazhila C.

Afiliación

Nyambe MM; Department of Physics, Chemistry and Material Science, School of Science, Faculty of Agriculture, Engineering and Natural Sciences, University of Namibia, P/Bag 13301, Windhoek, Namibia. Electronic address: nyambem@unam.na.
Archibong EF; Department of Pharmaceutical Sciences, School of Pharmacy, Faculty of Health Sciences and Veterinary Medicine, University of Namibia, P/Bag 13301, Windhoek, Namibia. Electronic address: earchibong@unam.na.
Chinsembu KC; Department of Biochemistry, Microbiology and Biotechnology, School of Science, Faculty of Agriculture, Engineering and Natural Sciences, University of Namibia, P/Bag 13301, Windhoek, Namibia. Electronic address: kchinsembu@unam.na.

Comput Biol Chem ; 101: 107779, 2022 Dec.

Article en En | MEDLINE | ID: mdl-36334555

Asunto(s)

Anhidrasas Carbónicas; Neisseria gonorrhoeae; Simulación del Acoplamiento Molecular; Enlace de Hidrógeno; Lactonas

Palabras clave

Binding energies; Carbonic anhydrase; DFT; Docking; Xerantholide

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Anhidrasas Carbónicas / Neisseria gonorrhoeae Tipo de estudio: Prognostic_studies Idioma: En Revista: Comput Biol Chem Asunto de la revista: BIOLOGIA / INFORMATICA MEDICA / QUIMICA Año: 2022 Tipo del documento: Article Pais de publicación: Reino Unido

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