Electronic descriptors for the antimalarial activity of sulfonamides

Author(s)

Nicoleti, Nelio H. ; Batagin-Neto, Augusto ; Lavarda, Francisco C.

• Document type: Journal article
• Source: MEDICINAL CHEMISTRY RESEARCH; v. 25, n. 8, p. 1630-1638, AUG 2016.
• Web of Science Citations: 1

Abstract

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. (AU)