Development of 2D, 3D-QSAR and Pharmacophore Modeling of Chalcones for the Inhibition of Monoamine Oxidase B.
Comb Chem High Throughput Screen
; 25(10): 1731-1744, 2022.
Article
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| MEDLINE
| ID: mdl-34397324
ABSTRACT
BACKGROUND:
Selective and reversible types of MAO-B inhibitors have emerged as promising candidates for the management of neurodegenerative diseases. Several functionalized chalcone derivatives were shown to have potential reversible MAO-B inhibitory activity, which have recently been reported from our laboratory.METHODS:
With the experimental results of about 70 chalcone derivatives, we further developed a pharmacophore modelling, and 2D and 3D- QSAR analyses of these reported chalcones for MAOB inhibition.RESULTS:
The 2D-QSAR model presented four variables (MATS7v, GATS 1i and 3i, and C-006) from 143 Dragon 7 molecular descriptors, with a r2 value of 0.76 and a Q2 cv for cross-validation equal to 0.72. An external validation also was performed using 11 chalcones, obtaining a Q2 ext value of 0.74. The second 3D-QSAR model using MLR (multiple linear regression) was built starting from 128 Volsurf+ molecular descriptors, being identified as 4 variables (Molecular descriptors) D3, CW1 and LgS11, and L2LGS. Adetermination coefficient (r2) value of 0.76 and a Q2 cv for cross-validation equal to 0.72 were obtained for this model. An external validation also was performed using 11 chalcones and a Q2 ext value of 0.74 was found.CONCLUSION:
This report exhibited a good correlation and satisfactory agreement between experiment and theory.Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Chalcona
/
Chalconas
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Comb Chem High Throughput Screen
Asunto de la revista:
BIOLOGIA MOLECULAR
/
QUIMICA
Año:
2022
Tipo del documento:
Article
País de afiliación:
India