title: Novel benzopsoralen analogues: synthesis, biological activity and molecular docking studies.
abstract: New benzopsoralen analogues were synthesized and their inhibitory effect on the growth of tumourtumour cell lines (MDA MB231 and TCC-SUP) was evaluated. The in vitro antitumour activity of the new benzopsoralen analogues was discussed in terms of structure-activity relationship. Molecular docking studies with human-CYP2A6 enzymes were also carried out with the synthesized compounds to evaluate the potential of these molecules to interact with the haem group of the enzymes. The results demonstrated that the compounds that are able to interact with the iron ion of the haem cofactor and at the same time with active site Asn297 are those that have better anti-proliferative activity.
authors.affiliation: Chemistry Centre, School of Sciences, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal.
authors.forename: Carla S
authors.initials: CS
authors.lastname: Francisco
authors.affiliation: CEB - Centre of Biological Engineering, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal.
authors.forename: Lígia R
authors.initials: LR
authors.lastname: Rodrigues
authors.affiliation: REQUIMTE, Faculty of Sciences, University of Porto, Rua do Campo Alegre s/n, 4169-007 Porto, Portugal.
authors.forename: Nuno M F S A
authors.initials: NM
authors.lastname: Cerqueira
authors.affiliation: Chemistry Centre, School of Sciences, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal.
authors.forename: Ana M F
authors.initials: AM
authors.lastname: Oliveira-Campos
authors.affiliation: Chemistry Centre, School of Sciences, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal. Electronic address: aesteves@quimica.uminho.pt.
authors.forename: Ana P
authors.initials: AP
authors.lastname: Esteves
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D060326:Chemistry Techniques, Synthetic; D003374:Coumarins / Q000737:chemistry; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism; D005363:Ficusin / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D006801:Humans; D062105:Molecular Docking Simulation
chemical_list: D000970:Antineoplastic Agents; D003374:Coumarins; D003577:Cytochrome P-450 Enzyme System; C030123:coumarin; D005363:Ficusin
keywords: Antitumour activity; Benzopsoralen analogues; Computational studies; Molecular docking