Synthesis, physicochemical, XRD/HSA-interactions, Heteromeric [CH⋅⋅⋅Cl/CH⋅⋅⋅πPh] synthon, DFT, thermal and 1BNA-DNA docking of cis-Ni(S,N) 2 complex using hydrazine carbodithioate Schiff base
Author:
Boshaala Ahmed1, Al-Maharik Nawaf2, Qrareya Hisham3, Abrahem Abrahem F.1, Muhmoud Iman1, Kaziri Ibtisam4, Alghazeerr Rabia5, Greesh Nagi1, Zarrouk Abdelkader6, Shalalin Khalil2, Warad Ismael2
Affiliation:
1. Libyan Authority for Scientific Research 2. An-Najah National University 3. Arab American University (AAUP) 4. Benghazi University 5. University of Tripoli 6. Mohammed V University
Abstract
Abstract
The reaction of bidentate-S,N-thione Schiff base ligand, Phenyl (E)-2-(1-phenylethylidene)hydrazine-1-carbodithioate (PPEHCDT) with NiCl2.3H2O produced a neutral NiII(S,N)2 complex in high yield. The structural formula of the obtained material was established by, EDX, FAB-MS, UV-Vis, IR, CHN and XRD-crystal analysis. The XRD-results revealed a cis-isomer as anionic S-thiol and bis-bidentate-N-azomethine and as well as a slightly distorted square planar neutral cis-Ni(PPEHCDT)2 complex. In contrast, the DFT simulation supported a distorted tetrahedral as favor geometry, despite that the XRD/DFT structural parameters results were in agreement. Moreover, the Molecular Electrostatic Potential (MEP) together with the Hirshfeld Surface Analysis (HSA) confirmed the XRD seen in appearing of the Heteromeric sub-synthons via C-H….πPh and C-H⸱⸱⸱S interactions. Moreover, the thermal properties of the cis-Ni(PPEHCDT)2 complex was determined via TG/DTG. Additionally, molecular docking has been evaluated for both, the free ligand and its cis-Ni(PPEHCDT)2 complex against 1BNA-DNA.
Publisher
Research Square Platform LLC
Reference44 articles.
1. Boshaala A, Salih KSM, Bader N, Almughery AA, Zarrouk A, Warad I. J Mol Liq. 2021;330:115551. 2. Singh NK, Bharty MK, Kushawaha SK, Singh UP. Pooja Tyagi, Polyhedron 29 (2010) 1902. 3. Otero L, Vieites M, Boiani L, Denicola A, Rigol C, Opazo L, Olea-Azar C, Maya JD, Morello A, Krauth-Siegel RL, Piro OE, Castellano E, Gonzalez M, Gambino D, Cerecetto H. J Med Chem. 2006;49:3322. 4. Tarafder MTH, Ali MA, Wee DJ, Azahari K, Silong S, Crouse DA. Trans Met Chem. 2000;25:456. 5. Beckett R, Hoskins BF. J Chem Soc Dalton Trans. (1974) 622.
|
|