Quantitative Characterization of the Chemical Space Governed by Human Carbonic Anhydrases and selenium-containing derivatives of solfonamides
Braz. J. Pharm. Sci. (Online)
; 58: e19704, 2022. tab, graf
Article
en En
| LILACS
| ID: biblio-1384007
Biblioteca responsable:
BR40.1
Ubicación: BR40.1
ABSTRACT
Abstract Due to the fact that different isoforms of carbonic anhydrase play distinct physiological roles, their diseases/disorders involvement are different as well. Involvement in major disorders such as glaucoma, epilepsy, Alzheimer's disease, obesity and cancers, have turned carbonic anhydrase into a popular case study in the field of rational drug design. Since carbonic anhydrases are highly similar with regard to their structures, selective inhibition of different isoforms has been a significant challenge. By applying a proteochemometrics approach, herein the chemical interaction space governed by acyl selenoureido benzensulfonamides and human carbonic anhydrases is explored. To assess the validity, robustness and predictivity power of the proteochemometrics model, a diverse set of validation methods was used. The final model is shown to provide valuable structural information that can be considered for new selective inhibitors design. Using the supplied information and to show the applicability of the constructed model, new compounds were designed. Monitoring of selectivity ratios of new designs shows very promising results with regard to their selectivity for a specific isoform of carbonic anhydrase.
Palabras clave
Texto completo:
1
Bases de datos:
LILACS
Asunto principal:
Selenio
/
Diseño de Fármacos
/
Anhidrasas Carbónicas
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Braz. J. Pharm. Sci. (Online)
Asunto de la revista:
Farmacologia
/
Teraputica
/
Toxicologia
Año:
2022
Tipo del documento:
Article
País de afiliación:
Irán