Abstract
The PM3 semi-empirical method was employed to calculate a set of molecular properties (variables or descriptors) of 18 neolignans compounds with activities against Epidermophyton floccosum a most susceptible species of dermophytes. The correlation between biological activity and structural properties was obtained by using the multiple linear regression method. The model obtained showed not only statistical significance but also predictive ability. The significant molecular descriptors related to the compounds with antifungal activity were: hydration energy and the charge on C1′ carbon atom ( Q 1′). The model obtained was applied to a set of 10 new derived from neolignans, where five of them presented promising biological activities against E. floccosum.
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