Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

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Abstract

A quantum chemical analysis of the inhibition of protein kinase A (PKA) and Rho-associated protein kinase-2 (ROCK2) by a series of urea-based molecules

Author(s): Juan S. Gómez-Jeria and Massiel Matus-Pérez

A theoretical analysis of the relationships between electronic structure and the inhibition of ROCK2 and PKA kinases was carried out for a series of urea-based derivatives. The Klopman-Peradejordi-Gómez formal method was used. The local atomic reactivity indices were obtained at the B3LYP/6-31G(d,p) level after full geometry optimization. Statistically significant equations relating several local atomic reactivity indices with both inhibitory activities were obtained. From the results, the corresponding partial 2D pharmacophores were built.


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