Synthesis, Spectral, Modeling, Docking and Cytotoxicity Studies on 2‐(2‐aminobenzoyl)‐N‐ethylhydrazine‐1‐carbothioamide and its divalent metal complexes

Abstract

Co (II), Ni (II) and Zn (II) complexes have been synthesized. The structures of the isolated compounds were suggested based on elemental analyses, spectral analyses (FTIR, 1 H and 13 CNMR, MS, ESR and UV-Visible) and magnetic moments measurements. The free ligand exists in the keto-thione form, while in the metal complexes; it exists in the enol form and coordinates as mononegative bidentate via deprotonated enolic oxygen and N 2 H nitrogen. Both Co (II) and Ni (II) complexes have an octahedral, while Cu (II) complex has a square planar geometry. The compounds have direct electronic transitions with optical band gap (E g) values in the range 3.14-3.40 eV. The ligand and its complexes were optimized using DFT/B3LYP methodology. The ligand optimization results supported the involvement of the carbonyl oxygen, thione sulfur and N 2 H hydrogen atoms in hydrogen bonding formation. Furthermore, the obtained structures of the ligand and its complexes were subjected to molecular docking study to predict interactions cause their cytotoxicity. Finally, the in vitro cytotoxicity activities of the ligand and its complexes were investigated against Hela and WISH cell lines where the Zn (II) complex exhibited higher activity than the other compounds against the two cell lines in accordance with molecular docking suggestion.

Novel saccharin analogs as promising antibacterial and anticancer agents: synthesis, DFT, POM analysis, molecular docking, molecular dynamic simulations, and cell-based assay

“…From the results obtained, 2OPZ ( Table 2 ) and Figures 3 , 4 , compounds ( 6a, 6b, 6c, 6d, 7a, 7b, 8a, 8b, 9, 10a, 10b, and M-14 reference ) showed energy scores of -6.39, -6.63, -6.56, -6.19, - 6.13, -5.72, -6.53, -5.92, -6.52, -6.25, and -6.54 kcal/mol , respectively. Compounds 6b , 6c, and 10a showed a higher docking score energy of -6.63 , -6.56, and -6.54 kcal/mol , respectively ; 6 b and 6c have higher values than the reference compound, while compound 10a has the same docking score value as the reference compound , while compound 7b showed the lowest docking score energy of −5.72 kcal/mol ( Hosny et al, 2020 ).…”

Novel 2-Hydroselenonicotinonitriles and Selenopheno[2, 3-b]pyridines: Efficient Synthesis, Molecular Docking-DFT Modeling, and Antimicrobial Assessment

“…The Dock scoring in MOE software was calculated by London dG scoring function and was refined using two different methods. The planarity of the system was maintained, and the best poses were analyzed for the best score (Lafitte et al, 2002 ; Abdellattif et al, 2020 ; Almehmadi et al, 2020 ; Hosny et al, 2020 ; Hussein et al, 2020 ; Hussien and Abdelaziz, 2020 ).…”

Fabrication of Slow Release Fertilizer Based on Urea – Saw Dust and Gelatin Binder

“…The two strong bands at 1681 and 1626 cm −1 were attributed to ν(C=O) and δNH 2 of urea, respectively (Xiaoyu et al, 2013, (Tanong Aewsirie et al 2008; Hosny et al, 2017).The spectra exhibit three characteristic bands of cellulose and lignin ν(OH) at 3436 cm −1 , ν(C=C) at 1637 cm −1 and ν(C-O) at 1122 cm −1 . These bands were shifted to lower wavenumber which can be taken as an indication on the formation of hydrogen bond with urea(Zhang et al, 2016;Hosny and Belal, 2020;Hosny et al, 2019). The bands at 1460 cm −1 in SRUFY spectrum and the similar one at 1468 cm −1 in SRUFY spectrum were attributed to symmetric vibrations of ν(NH) group.…”