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Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays.

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Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays.

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dc.contributor.author	Borrás Salvador, Rafael
dc.contributor.author	García García, Ángela
dc.contributor.author	de Julián Ortiz, Jesús Vicente
dc.contributor.author	Gálvez Álvarez, Jorge
dc.contributor.author	Font, David
dc.contributor.author	Ayats, Carles
dc.contributor.author	Guna Serrano, María del Remedio
dc.contributor.author	Muñoz Collado, Carlos
dc.contributor.author	Villalgordo, Jose Manuel
dc.date.accessioned	2023-05-02T11:58:45Z
dc.date.available	2023-05-02T11:58:45Z
dc.date.issued	2022
dc.identifier.citation	Borrás Salvador, Rafael García García, Ángela de Julián Ortiz, Jesús Vicente Gálvez Álvarez, Jorge Font, David Ayats, Carles Guna Serrano, María del Remedio Muñoz Collado, Carlos Villalgordo, Jose Manuel 2022 Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays. International Journal Of Molecular Sciences 23 23 15057
dc.identifier.uri	https://hdl.handle.net/10550/86271
dc.description.abstract	A method to identify molecular scaffolds potentially active against the Mycobacterium tuberculosis complex (MTBC) is developed. A set of structurally heterogeneous agents against MTBC was used to obtain a mathematical model based on topological descriptors. This model was statistically validated through a Leave-n-Out test. It successfully discriminated between active or inactive compounds over 86% in database sets. It was also useful to select new potential antituberculosis compounds in external databases. The selection of new substituted pyrimidines, pyrimidones and triazolo[1,5-a]pyrimidines was particularly interesting because these structures could provide new scaffolds in this field. The seven selected candidates were synthesized and six of them showed activity in vitro.
dc.language.iso	eng
dc.relation.ispartof	International Journal Of Molecular Sciences, 2022, vol. 23, num. 23, p. 15057
dc.subject	Microbiologia
dc.subject	Microbiologia mèdica
dc.subject	Física
dc.title	Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays.
dc.type	journal article
dc.date.updated	2023-05-02T11:58:45Z
dc.identifier.doi	10.3390/ijms232315057
dc.identifier.idgrec	157017
dc.rights.accessRights	open access