We present the results of an analysis of the relationships between the electronic structure and the HIV-1 inhibition by a group of pyrazine-1,3-thiazine hybrid analogues. The electronic structure of all molecules was calculated within the Density Functional Theory at the B3LYP/6-31g(d,p) level with full geometry optimization. Linear multiple regression analysis techniques were employed to find the best relationship between inhibitory capacity and local atomic reactivity indices belonging to a common skeleton. We found statistically significant results. The corresponding partial inhibition pharmacophore suggest several atomic places to be employed for substitutions. The inhibition process seems to be mainly orbital-controlled.
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