Ispitivanje protein-ligand interakcija humane tirozil-DNK fosfodiesteraze 1 i 3-(1 (2hidroksifenil)amino)etiliden)hroman-2,4-diona / Examination of protein-ligand interaction of human tirozyl-DNK fosfodiesteraze 1 and 3- (1- (2hydroxyphenyl) amino) etilid
2019
Marković, Zoran (https://orcid.org/0000-0001-5964-049X) | Avdović, Edina (https://orcid.org/0000-0003-2473-9603) | Milenković, Dejan | Dimić, Dušan (https://orcid.org/0000-0001-8127-5396) | Jeremić, Svetlana (https://orcid.org/0000-0001-5571-6880) | Đorović, Jelena | Milanović, Žiko (https://orcid.org/0000-0003-1819-2808)
The structure of the investigated coumarin derivative, 3- (1- (2-hydroxyphenyl) amino) -ethylidene) -chroman-2,4-dione was studied using theoretical methods. The optimization of the geometry of the investigated coumarin derivative is done at the B3LYP-D3BJ / 6-311 ++ G (d, p) level of theory using the density function theory. In order to investigate the potential inhibitory activity of this compound according to tyrosyl-DNK phosphodiesterase 1, first is done molecular docking. The obtained results are used as the starting points for the simulation of molecular dynamics. After simulating molecular dynamics at a time interval of 5 ns, it has been shown that the examined ligand will interact with the given protein, achieving both hydrogen bonds and hydrophobic contacts.
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