期刊
ARABIAN JOURNAL OF CHEMISTRY
卷 13, 期 8, 页码 6327-6340出版社
ELSEVIER
DOI: 10.1016/j.arabjc.2020.05.033
关键词
Hydrazone; Ball-milling; DFT; Docking-simulation; Anti-oxidant; Cytotoxicity; Conductometry; drug-likeness
A facile green synthesis ball milling technique was used to prepare series of oxo-N'-(1-(pyridin-2-yl) ethylidene)-3-(thiazol-2-ylamino)propanehydrazide (H2L) complexes with UO2(II), Co(II), Cu(II), Pd(II) and Zn(II) ions. The configuration of isolated compounds was established based on spectroscopic, analytical as well as conformational techniques. Material-studio package was applied to propose the most suitable atomic-distribution within the ligand and its complexes via DFT method. The octahedral geometry was proposed for all complexes through poly-dentate coordinating ligand. Series of conductometric-titrations for the ligand versus CuSO4 was carried out to estimate the formed molar-ratio and constants of association & formation. To strengthen in-vitro study, structural-property relationship (drug-likeness) was applied, the data suggested the high biological efficiency of tested compounds. On the other hand, a simulation approach through MOE software was also conducted for the ligand and its Zn(II) complex against four pathogen proteins. This to recognize the magnitude of similarity between data exported in-silico as well as in-vitro assay, which already done. The best inhibition was recorded with H2L-1p3j, H2L-1cca, Zn (II)complex-1cca complexes. Concerning the ligand and its complexes, the in-vitro study has been achieved for anti-oxidant, antimicrobial, as well as cytotoxic assay. (C) 2020 The Authors. Published by Elsevier B.V. on behalf of King Saud University.
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