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

被引:26
作者
Dege, Necmi [1 ]
Tamer, Omer [2 ]
Simsek, Merve [2 ]
Avci, Davut [2 ]
Yaman, Mavise [1 ]
Basoglu, Adil [2 ]
Atalay, Yusuf [2 ]
机构
[1] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, Samsun, Turkey
[2] Sakarya Univ, Fac Arts & Sci, Dept Phys, TR-54187 Sakarya, Turkey
关键词
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);
D O I
10.1002/aoc.6678
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
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.
引用
收藏
页数:16
相关论文
共 50 条
  • [41] Synthesis, spectroscopic (FT-IR, UV-Vis), experimental (X-Ray) and theoretical (HF/DFT) study of: (E)-2-Chloro-N-((4-nitrocyclopenta-1,3-dienyl)methylene)benzenamine
    Tari, Gonca Ozdemir
    Ceylan, Umit
    Uzun, Serap
    Agar, Erbil
    Buyukgungor, Orhan
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1174 : 18 - 24
  • [42] The static and frequency-dependent second- and third-order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4-methoxypyridine-2-carboxylic acid: A detailed experimental and theoretical study
    Tamer, Omer
    Dege, Necmi
    Avci, Davut
    Atalay, Yusuf
    APPLIED ORGANOMETALLIC CHEMISTRY, 2023, 37 (09)
  • [43] Synthesis, X-ray, spectroscopic characterization (NMR, FT-IR, Raman, and UV-VIS), Hirshfeld surface analysis, DFT, molecular docking, and estimating anticancer of 5,6-diphenyl-3-(prop-2-yn-1-ylthio)-1,2,4-triazine
    Nouayti, Fatima Zohra
    Oufkir, Noureddine
    Lahmidi, Sanae
    Rehioui, Malak
    Anouar, El Hassane
    Filali, Insaf
    Hajji, Hadda
    El Yazidi, Mohamed
    Mague, Joel T.
    Essassi, El Mokhtar
    Lazrak, Fatima
    JOURNAL OF MOLECULAR STRUCTURE, 2025, 1336
  • [44] Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Vis, and TD-DFT), and molecular docking of (E)-1-(benzo[d][1,3]dioxol-6-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
    Alphonsa, A. Therasa
    Loganathan, C.
    Anand, S. Athavan Alias
    Kabilan, S.
    JOURNAL OF MOLECULAR STRUCTURE, 2017, 1130 : 1018 - 1023
  • [45] A theoretical investigation on hirshfeld surface, IR., UV-Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(L-proline)zinc(II)
    Boudjenane, Fatima Zohra
    Benyahlou, Zohra Douaa
    Belhachemi, Mohammed Hadj Mortada
    Boukabcha, Nourdine
    Tamer, Omer
    Yahiaoui, Salem
    Atalay, Yusuf
    Tarcan, Erdogan
    Chouaih, Abdelkader
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2023, 1229
  • [46] Structural Properties Study and Spectroscopic (FT-IR and UV-Vis) Profiling of the Novel Antagonist LY2157299 as a Transforming Growth Factor-β (TGF-β) Receptor I Kinase Inhibitor by Quantum-mechanical (QM) and Molecular Docking Techniques
    Nabati, Mehdi
    Sabahnoo, Hamideh
    Lohrasbi, Elaheh
    Mazidi, Mohammad
    CHEMICAL METHODOLOGIES, 2019, 3 (03): : 383 - 397
  • [47] Synthetic pathway of 2-fluoro-N,N-diphenylbenzamide with opto-electrical properties: NMR, FT-IR, UV-Vis spectroscopic, and DFT computational studies of the first-order nonlinear optical organic single crystal
    Raveendiran, C.
    Prabukanthan, P.
    Madhavan, J.
    Vivekanand, P. A.
    Arumugam, Natarajan
    Almansour, Abdulrahman I. I.
    Kumar, Raju Suresh
    Alaqeel, Shatha Ibrahim
    Perumal, Karthikeyan
    GREEN PROCESSING AND SYNTHESIS, 2022, 11 (01) : 1148 - 1162
  • [48] Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug
    Abraham, Christina Susan
    Muthu, S.
    Prasana, Johanan Christian
    Armakovic, Sanja J.
    Armakovic, Stevan
    Rizwana, Fathima B.
    Ben Geoffrey, A. S.
    COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2018, 77 : 131 - 145
  • [49] Solvent effect in implicit/explicit model on FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study
    Avci, Davut
    Alturk, Sumeyye
    Tamer, Omer
    Kusbazoglu, Mustafa
    Atalay, Yusuf
    JOURNAL OF MOLECULAR STRUCTURE, 2017, 1143 : 116 - 126
  • [50] Three novel Cu(II), Cd(II) and Cr(III) complexes of 6-Methylpyridine-2-carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and α-Glucosidase inhibition studies
    Avci, Davut
    Alturk, Sumeyye
    Sonmez, Fatih
    Tamer, Omer
    Basoglu, Adil
    Atalay, Yusuf
    Kurt, Belma Zengin
    Dege, Necmi
    TETRAHEDRON, 2018, 74 (50) : 7198 - 7208