In silico studies of benzothiazole derivatives as potential inhibitors of Anopheles funestus and Anopheles gambiae trehalase

Abstract

The post-screening analysis showed binding affinities of -8.7 and -8.2 kcal/mol (compound 1), -8.2 and -7.4 kcal/mol (compound 2), compared to -6.3 and -5.1 kcal/mol (Validamycin A, a known inhibitor) against <i>Af</i>Tre and <i>Ag</i>Tre, respectively. The molecular dynamics simulation showed that compound 1 (the best hit) had good stability when in complex with <i>Af</i>Tre. These findings suggest that these best hits can serve as potential inhibitors for the development of novel insecticides in the control of malaria vectors.