ESTUDOS DE QSAR PARA SARS-CoV-2
Machado, Clodoaldo; Nicolini, Keller P.; Nicolini, Jaqueline
DATA DE PUBLICAÇÃO
The generation of mathematical models through the quantitative relationship between the chemical structure and the biological activity (QSARs) of compounds was used in this investigation. Mathematical models were generated from compounds available in literature that predicting the biological activity against SARS-CoV-2. The data indicate that the parameters that most interfere and allow to validate the equations are: number of hydrogen bonding donors, maximum projection radius and length perpendicular to the minimum area. This allows us to infer that there is synergism between the basic capacity of the cysteine protein action site present in the virus and the geometric conditions for the three-dimensional alignment to potential compounds with anti-SARS-CoV-2 action. The authors highlight that mathematical models assist in chemical research, but do not replace evaluation of the efficacy in vitro, in vivo, pre-clinical and clinical studies, which are essential for dosage, release or authorization to use any medication or supplement.