Experimental and theoretical approaches on structural, spectroscopic (FT-IR and UV-Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6-chloropyridine-2-carboxylic acid

DEGE N., Tamer O., Simsek M., AVCI D., Yaman M., BAŞOĞLU A., ...Daha Fazla

APPLIED ORGANOMETALLIC CHEMISTRY, cilt.36, sa.6, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 36 Sayı: 6
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1002/aoc.6678
  • Dergi Adı: APPLIED ORGANOMETALLIC CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, BIOSIS, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Metadex, DIALNET, Civil Engineering Abstracts
  • Anahtar Kelimeler: DFT, molecular docking, NLO, SARS-CoV-2, 6-Chloropyridine-2-carboxylic acid, METAL-ORGANIC FRAMEWORKS, CRYSTAL-STRUCTURE, DFT CALCULATIONS, AB-INITIO, PLATINUM, COORDINATION, SPECTRA, BINDING, CU(II)
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Novel transition metal-based complexes that may be of value as biological agents and/or nonlinear optical materials, Zn (II) and Cu (II) transition metal complexes of 6-chloropyridine-2-carboxylic acid (LH), were successfully synthesized. The chemical structure of each complex was characterized using X-ray diffraction (XRD) method and FT-IR spectroscopy. XRD and FT-IR demonstrated that L ligand coordinate to central metal ions through the donor N and O atoms. By coordinating two H2O ligand to Zn (II) ion, a distorted octahedral complex geometry was constructed for 1. As for 2, a distorted trigonal bipyramidal coordination geometry was obtained by a H2O ligand coordination to Cu (II) ion. Theoretical studies using B3LYP/6-311++G(d,p)-LanL2DZ were performed to further validate the proposed structures. The molecular docking of 1 to SARS-CoV-2 main protease (PDB: 6LU7) gives a binding energy of -5.24 kcal/mol and inhibition constant of 144.6 mu M, demonstrating that 1 is a more promising candidate to biologically active complexes than 2. The first-order hyperpolarizability (beta) parameter for 1 and 2 was calculated as 0.88 x 10(-30) and 10.40 x 10(-30) esu, respectively. These beta values also demonstrated that 2 exhibits more effective NLO character than 1 due to the electronic configuration and coordination geometry.