1204518-01-3Relevant articles and documents
Molecular modeling of cytotoxic activity of a new terpenoid-like bischalcone
Sallum, Lóide O.,Siqueira, Vera L.,Custodio, Jean M. F.,Borges, Nádia M.,Lima, Aliny P.,Abreu, Davi C.,De Lacerda, Elisangela P.S.,Lima, Rosa S.,De Oliveira, Alisson M.,Camargo, Ademir J.,Napolitano, Hamilton B.
, p. 18451 - 18460 (2019)
This study describes the synthesis and structure of (1E,4E)-1-(3-chlorophenyl)-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-one (BC I). X-ray single-crystal diffraction and Hirshfeld surface analysis describe supramolecular arrangement and topological analysis. Theoretical calculations, such as QTAIM, frontier molecular orbital, MEP and infrared spectra assignments, were performed at the B3LYP/6-311++G(d,p) level of theory. Also, this work evaluates molecular docking against DNA (PDB ID: 1BNA) and cytotoxic activity against two tumor cell lines. The BC I molecule has a half chair conformation of the cyclohexene ring, and the supramolecular arrangements are stabilized by C6-H6?O1 and C7-H7?O1 interactions. MEP and docking analyses indicate an electrophilic attack that is likely to occur on the carbonyl group.
