QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva

Abstract

3D-QSAR/CoMFA IN IMIDIC COMPOUNDS WITH ANTINOCICEPTIVE ACTIVITY. Imide compounds have shown biological activity. These compounds can be easily synthesized with good yields. The objective of this paper was the rational planning of imides and sulfonamides with antinociceptive activity using the 3D-QSAR/CoMFA approach. The studies were performed using two data sets. The first set consisted of 39 cyclic imides while the second set consisted of 39 imides and 15 sulfonamides. The 3D-QSAR/ CoMFA models have shown that the steric effect is important for the antinociceptive activity of imide and sulphonamide compounds. Ten new compounds with improved potential antinociceptive activity have been proposed by de novo design leapfrog simulations.

Quimioinformática: Uma Introdução

“…Nas últimas duas décadas, foram publicados artigos de revisão sobre QSAR/QSPR, 14,15 artigos abordando metodologias de QSAR/ QSPR, [16][17][18][19][20] e de suas aplicações, [21][22][23][24] além de revisões sobre modelagem molecular [25][26][27][28] em língua portuguesa. Contudo, não existe até o presente momento nenhum artigo científico que apresente a quimioinformática ao público acadêmico e científico em português.…”