Electronic descriptors for the antimalarial activity of sulfonamides

• Autor(a) principal: Nicoleti, Nélio H.
• Data de Publicação: 2016
• Outros Autores: Batagin-Neto, Augusto [UNESP], Lavarda, Francisco C. [UNESP]
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1007/s00044-016-1596-9; http://hdl.handle.net/11449/172977
• topic: Antimalarial; Electronic structure calculations; Quantitative structure–activity relationship; Sulfonamides

As an interesting class of materials for designing new antimalarial drugs, sulfonamides have shown potential for several pharmacological applications. In this study, multivariate data analyses were employed to correlate the antimalarial activity reported for a group of sulfonamide derivatives with electronic structure descriptors obtained through quantum mechanical calculations. A simple classification rule based on a discriminant function was obtained, which is able to correctly classify 94 % of the compounds as active or non-active. The obtained function combines only two electronic descriptors and provides valuable insights into the design of new derivatives with improved antimalarial potency, as well as identifies possible active sites on the structure of sulfonamides.