Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes

Öztürkkan F. E., Özdemir M., Akbaba G. B., Sertçelik M., Yalçın B., Necefoğlu H., ...Daha Fazla

Journal of Molecular Structure, cilt.1250, 2022 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1250
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.molstruc.2021.131825
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: Transition metal complex, Arylcarboxylates, SARS-CoV-2, Molecular docking, DFT, ADMET, SINGLE-CRYSTAL, INTERMOLECULAR INTERACTIONS, QUANTITATIVE-ANALYSIS, HIRSHFELD SURFACES, ZINC, DFT
  • Marmara Üniversitesi Adresli: Evet

Özet

© 2021 Elsevier B.V.Two new complexes of Co(II) and Zn(II) 2-chlorobenzoate (2-ClBA) with 3-cyanopyridine (CNP) of the general formula [Co(2-ClBA)2(CNP)2(H2O)2] and [Zn(2-ClBA)2(CNP)2(H2O)2] were synthesized. The structures of the complexes were characterized by single crystal XRD and FT-IR and NMR spectroscopy and Mass Spectrometry (MALDI-TOF MS) methods. Mononuclear complexes exhibit octahedral coordination. In addition, Hirshfeld surface analysis was performed to determine non-covalent interactions in crystal packing. The geometry optimization of the molecules was carried out using the LANL2DZ level of theory of the DFT method and the obtained findings were confirmed by comparing with the data obtained from the single crystal X-ray diffraction method. The theoretical and experimental bond angles and lengths are very close to each other. The effectiveness of the complexes against SARS-CoV-2 enzymes was investigated in silico using the molecular docking method, and a binding score of -8.0 kcal/mol on NSP16 of complex 1 as an inhibitor was obtained. To investigate the drug potential of the complexes, their pharmacokinetic and toxicokinetic properties were estimated by ADMET calculations.