Quantum pharmacological studies on chlorroquine and mefloquine analogs

Abstract

Linear models for the relationships between electronic structure and antimalarial activity of chloroquine and mefloquine analogs have been evaluated, based on CNDO/2 molecular orbtal calculations. Ab inito method has also been calculatd for chloroqune series. According to the linear fitting equations, the models are not improved by the ab initio approach compared to CNDO/2 data. However, the relative important of parameters from both calculations is well comparable. A similar approach has been made for the CNDO/2 net charges of mefloquine analogs. The active center of both drugs have been predicted according to the parameter size of the fitting equations. This study have suggested that semiempirical NDO/2 calculations seem to be good enough for searching of electronic structure – activity relationships and can be a useful tool in designing potential new drugs and revealing a drug's active center.