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Synthesis, structure elucidation, DNA binding and molecular docking studies of novel copper(II) complexes of two 1,3,4‐thiadiazolethiosemicarbazone derivatives
Author(s) -
Takroni Khadiga M.,
Farghaly Thoraya A.,
Harras Marwa F.,
ElGhamry Hoda A.
Publication year - 2020
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.5860
Subject(s) - chemistry , copper , crystallography , trigonal bipyramidal molecular geometry , ethidium bromide , stereochemistry , square pyramidal molecular geometry , binding constant , ligand (biochemistry) , dna , binding site , organic chemistry , crystal structure , biochemistry , receptor
Four novel Cu(II) chelates were synthesized by reacting hydrated CuCl 2 and Cu(CH 3 COO) 2 with two derivatives of 1,3,4‐thiadiazolethiosemicarbazone. The structures and geometries of the synthesized complexes were deduced applying the alternative analytical and spectral tools confirming the complexes to have the formulae [(LH)Cu(Cl)]•0.5H 2 O, [(LH)Cu(OAc)(H 2 O) 2 ]•0.5H 2 O, [(LCl)Cu(Cl)(H 2 O) 2 ]•H 2 O and [(LCl)Cu(OAc)]; where LH and LCl are phenyl and p‐chlorophenyl derivatives of 1,3,4‐thiadiazolethiosemicarbazone ligands, respectively (deprotonated form). IR spectral data confirmed the coordination of the ligands to the copper center as monobasic tridentate in the thiol form. Thermal analysis, UV–Vis spectra and magnetic moment assured the geometry around the copper center to be square planar, trigonal bipyramid and octahedral which have been confirmed by the computational studies. The two ligand derivatives and their copper complexes were applied to evaluate their binding modes with SS‐DNA via UV–Vis spectral titration and viscosity measurements. The DNA‐binding constant (k b ) values of the investigated derivatives were calculated and compared with ethidium bromide in order to assess their mode of binding with DNA. Moreover, docking study of these complexes was carried out to recognize the drug–DNA interactions and to calculate their binding energies.