Imines and their metal complexes as active drugs against chagas disease: a review in recent years and analyses of in silico properties.
FRANÇA, Igor Vinicius de; DÖRING, Thiago Henrique; OLIVEIRA NETO, Francisco Martins de; PEDROSO, Maria Júlia; CRUZ JÚNIOR, José Wilmo da.
FRANÇA, Igor Vinicius de; DÖRING, Thiago Henrique; OLIVEIRA NETO, Francisco Martins de; PEDROSO, Maria Júlia; CRUZ JÚNIOR, José Wilmo da.
Abstract: In this work, compounds containing imine groups, as well as coordination compounds with this type of ligand, evaluated as potential Chagas disease drugs, published in the last ten years, were reviewed and discussed. Four classes of organic compounds were found: thio and semicarbazones, Schiff bases, hydrazones and benzopyrazines. ADMET parameters were calculated for organic molecules using Molinspiration Chemoinformatics and ProTox-II softwares. Coordination compounds containing Vanadium (IV or V) and organometallic ferrocenyl or cyrhetrenyl portions stand out the most in activity due to the promising in vitro results. Relationships between in silico activity and physicochemical properties were discussed by the analyses of color-filling graphs. Molecular docking studies suggested that interactions are more abundant in the hydrophobic pocket through residues Gly66, Leu67, Met68, and DFT, which have shown higher electron-receptor capacity of charge-transfer complexes (CTC) on the diaminomaleonitrile-derived Schiff bases.
@article={003199079,author = {FRANÇA, Igor Vinicius de; DÖRING, Thiago Henrique; OLIVEIRA NETO, Francisco Martins de; PEDROSO, Maria Júlia; CRUZ JÚNIOR, José Wilmo da.},title={Imines and their metal complexes as active drugs against chagas disease: a review in recent years and analyses of in silico properties},journal={Journal of Molecular Structure},note={v. 1314, p. 138725-1-138725-18},year={2024}}