Synthesis and Characterization for New Nanometer Cu(II) Complexes, Conformational Study and Molecular Docking Approach Compatible with Promising in Vitro Screening.

Al-nami, Samar Y.; Aljuhani, Enas; Althagafi, Ismail; Abumelha, Hana M.; Bawazeer, Tahani M.; Al-Solimy, Amerah M.; Al-Ahmed, Zehba A.; Al-Zahrani, Fatimah; El-Metwaly, Nashwa

Synthesis for new Cu(II) complexes from acetamidopyridine derivitives and their characterization. Applying analytical, spectral and conformational techniques, the characterization for all new synthesizes, was achieved. Equimolar ratio (1:1) was proposed for all complexes in which the ligands behaved as bidentate toward copper center. The molar conductivity measurements defined state of acetate presence according to coordination sphere. Two structural forms were proposed for five complexes, square-planer and octahedral based on UV–Vis and ESR data. Conformational study was executed for all compounds by DFT method in Gaussian 09 under 6-31G basis set. The optimal structural forms were obtained besides other significant files (log, chk & fchk). Also, functional parameters were calculated, to put a well view about physical features. QSAR parameters were obtained from HyperChem program, also to assert on some characteristics. MOE-docking module, which considered the most powerful program simulates interaction of tested compound with biological systems, was also used to strengthen the study. The data extracted orient to great expectation for biological efficiency of complexes against breast cancer cells. The most shining point was the anticancer screening results, which reflect vigorous toxic behavior for most tested complexes against breast cancer cell line that actually exceeds than doxorubicin itself.

MOLECULAR docking; MOLAR conductivity; BIOLOGICAL systems; CANCER cells; BREAST cancer; COPPER ions

Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2021, Vol 46, Issue 1, p365

2193-567X

Academic Journal

10.1007/s13369-020-04814-x