Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies.

Manhas, Anu; Ghosh, Amar; Verma, Yogesh; Das, Tanay; Jha, Prakash C

Manhas, Anu; Ghosh, Amar; Verma, Yogesh; Das, Tanay; Jha, Prakash C.

Manhas A; Department of Chemistry, Pandit Deendayal Energy University (former PDPU), Gandhinagar, Gujarat, India.
Ghosh A; School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India.
Verma Y; School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India.
Das T; School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India.
Jha PC; School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India.

J Biomol Struct Dyn ; 41(5): 2002-2015, 2023 03.

Article en En | MEDLINE | ID: mdl-35043754

Asunto(s)

Antimaláricos; Productos Biológicos; Malaria; Humanos; Simulación del Acoplamiento Molecular; Antimaláricos/farmacología; Antimaláricos/química; Farmacóforo; Enoil-ACP Reductasa (NADH); Simulación de Dinámica Molecular; Plasmodium falciparum/metabolismo

Palabras clave

Enoyl-acyl carrier protein reductase; Güner-Henry and enrichment studies; docking; multicomplex-based pharmacophore modeling; simulations; test set validation

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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Productos Biológicos / Malaria / Antimaláricos Tipo de estudio: Diagnostic_studies / Prognostic_studies Límite: Humans Idioma: En Año: 2023 Tipo del documento: Article

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