Covalent inhibitor reactivity prediction by the electrophilicity index-in and out of scope.
J Comput Aided Mol Des
; 35(4): 531-539, 2021 04.
Article
em En
| MEDLINE
| ID: mdl-33015740
ABSTRACT
Drug discovery is an expensive and time-consuming process. To make this process more efficient quantum chemistry methods can be employed. The electrophilicity index is one property that can be calculated by quantum chemistry methods, and if calculated correctly gives insight into the reactivity of covalent inhibitors. Herein we present the usage of the electrophilicity index on three common warheads, i.e., acrylamides, 2-chloroacetamides, and propargylamides. We thoroughly examine the properties of the electrophilicity index, show which pitfalls should be avoided, and what the requirements to successfully apply the electrophilicity index are.
Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Acrilamidas
/
Preparações Farmacêuticas
/
Descoberta de Drogas
/
Acetamidas
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article