Ponce, Yovani Marrero published the artcileAtom-based 2D quadratic indices in drug discovery of novel tyrosinase inhibitors: results of In Silico studies supported by experimental results, Safety of N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline hydrochloride, the publication is QSAR & Combinatorial Science (2007), 26(4), 469-487, database is CAplus.
Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TOMOCOMD-CARDD (acronym of TOpol. Mol. COMputer Design-Computer Aided “Rational” Drug Design) descriptors, mol. quadratic indexes, and Linear Discriminant Anal. (LDA) as pattern recognition method. In this way, a database of 246 organic chems., reported as tyrosinase inhibitors having great structural variability, was analyzed and presented as a helpful tool, not only for theor. chemists but also for other researchers in this area. In total, 12 LDA-based QSAR models were obtained, the first six with the non-stochastic total and local quadratic indexes and the six remaining models with the stochastic mol. descriptors. The best two models for the non-stochastic and stochastic mol. descriptors, showed an appropriate overall accuracy (92.68 and 89.10%, resp.) and a high Matthews correlation coefficient (C of 0.85 and of 0.84, correspondingly) when applied to the training set. External validation series were also used to validate the obtained models; the 91.67% (C = 0.82) and 90.00% (C = 0.78), were correctly classified, resp. To show the possibilities of the present approach for the ligand-based virtual screening of tyrosinase inhibitors, the developed models were used afterwards in a simulation of a virtual search for tyrosinase inhibitors. For instance, more than 93% (93.33%) and 96% (96.66%) of the screened chems. were correctly classified by the two best LDA-based QSAR models developed with non-stochastic and stochastic quadratic indexes, resp. Finally, the combination of the obtained models permitted the selection/identification of new diterpenoidal alkaloid leads as tyrosinase inhibitors. The found activity is supported by observed inhibitory effects on mushroom tyrosinase enzyme, even comparable with some reference tyrosinase inhibitors. These results support a role for TOMOCOMD-CARDD descriptors in the biosilico discovery of novel tyrosinase inhibitors from large databases of chem. structures (virtual or “in silico”), which may be used to prevent or treat pigmentation disorders.
QSAR & Combinatorial Science published new progress about 2508-72-7. 2508-72-7 belongs to imidazoles-derivatives, auxiliary class Inhibitor,Immunology/Inflammation,Histamine Receptor, name is N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline hydrochloride, and the molecular formula is C17H20ClN3, Safety of N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline hydrochloride.
Referemce:
https://en.wikipedia.org/wiki/Imidazole,
Imidazole | C3H4N2 – PubChem