We present a study of the relationships between the electronic structure and the Chikungunya virus (CHIKV) inhibitory capacity of a group of [1,2,3]triazolo[4,5Ã?¢Ã?â?¬Ã?â??d]pyrimidin-7(6H)Ã?¢Ã?â?¬Ã?â??one derivatives. The electronic structure of all the molecules was obtained with the Density Functional Theory at the B3LYP/6-31g(d,p) level with full geometry optimization. We found a statistically significant relationship between the variation of the inhibitory capacity and the variation of the values of four local atomic reactivity indices belonging to a common molecular skeleton (n=14, adj R2=0.91, F(4,9)= 32.81 (p<0.00002), SD=0.16). A partial inhibitory pharmacophore is proposed and discussed. It is shown that there is a full qualitative agreement between the molecular electrostatic potential structure and the pharmacophore features. Our results strongly suggest that we are dealing with a single site belonging to the CHIKV that it is related to the control of the viral replication machine.
