Evaluación in silico de la actividad biológica de los derivados de 1,2,3-triazol, con las enzimas STAT3, CB1, P450BM, CBP450, CYP51B y CYP51

Abstract

In this work, 20 1,2,3-triazole derivatives are taken that act as ligand on the STAT3, CB1, P450BM, CBP450, CYP51B and CYP51 proteins. To carry out this process, molecular mechanics and quantum mechanics programs are used, with which both ligands and receptors are modeled, optimized and molecular docking is carried out. From this, the best conformers are analyzed, based on the energy released by said softwares and, from this information, an analysis is made of the couplings that protein residues present with the structural units that make up the study ligand. . Thus, interactions are categorized as hydrophobic, hydrophilic, aromatic stacking, hydrogen bonding, and repulsion. In this way, a possible inhibitory potential of the best 5 ligand conformers is identified due to their probable biological activity.