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Research Articles

Preparation of novel [Co(SCN)4] hybrid material: crystal structure investigation, DFT mechanistic analysis, antioxidant activity, and molecular docking study for potential inflammatory disorder control

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Pages 511-533 | Received 10 Jan 2024, Accepted 20 Mar 2024, Published online: 28 Mar 2024

References

  • Shi W, Huo L, Wang H, et al. Hydrothermal growth and gas sensing property of flower-shaped SnS2 nanostructures. J Nanotechnol. 2006;17(12):2918. doi:10.1088/0957-4484/17/12/016
  • Jin Y, Birlea SA, Fain PR, et al. Genetic variations in NALP1 are associated with generalized vitiligo in a Romanian population. J Invest Dermatol. 2007;127(11):2558–2562. doi:10.1038/sj.jid.5700953
  • Kikuchi D, Prananto D, Hayashi K, et al. Long-distance excitation of nitrogen-vacancy centers in diamond via surface spin waves. Appl Phys Express. 2017;10(10):103004. doi:10.7567/APEX.10.103004
  • Ortonne N, Wolkenstein P, Blakeley JO, et al. Cutaneous neurofibromas: current clinical and pathologic issues. Neurology. 2018;91(2 Supplement 1):S5–S13.
  • Ceglarska M, Böhme M, Neumann T, et al. Magnetic investigations of monocrystalline [Co (NCS) 2 (L) 2] n: new insights into single-chain relaxations. Phys Chem Chem Phys. 2021;23(17):10281–10289. doi:10.1039/D1CP00719J
  • Bernhart W, Wolf W. Selected essays on intermediality by Werner Wolf (1992-2014): theory and typology, literature-music relations, transmedial narratology, miscellaneous transmedial phenomena. Brill. 2018.
  • Suckert S, Rams M, Böhme M, et al. Synthesis, structures, magnetic, and theoretical investigations of layered Co and Ni thiocyanate coordination polymers. Dalton Trans. 2016;45(45):18190–18201. doi:10.1039/C6DT03752F
  • Wellm C, Majcher-Fitas AM, Rams M, et al. Impact of the synthetic approach on the magnetic properties and homogeneity of mixed crystals of tunable layered ferromagnetic coordination polymers. Dalton Trans. 2020;49(46):16707–16714. doi:10.1039/D0DT03428B
  • Hou H, Meng X, Song Y, et al. Two-dimensional rhombohedral grid coordination polymers [M (bbbt) 2 (NCS) 2] n (M= Co, Mn, or Cd; bbbt= 1, 1 ‘-(1, 4-butanediyl) bis-1 H-benzotriazole): synthesis, crystal structures, and third-order nonlinear optical properties. Inorg Chem 2002;41(15):4068–4075. doi:10.1021/ic0255858
  • Beirne DF, Dalla Via M, Velasco-Torrijos T, et al. Metal-tyrosine kinase inhibitors: targeted metal-drug conjugates. Coord Chem Rev. 2022;469:214655. doi:10.1016/j.ccr.2022.214655
  • Shumi G, Desalegn T, Demissie TB, et al. Metal complexes in target-specific anticancer therapy: recent trends and challenges. J Chem. 2022;2022:1–19. doi:10.1155/2022/9261683
  • Karges J, Stokes RW, Cohen SM. Metal complexes for therapeutic applications. Trends Analyt Chem. 2021;3(7):523–534. doi:10.1016/j.trechm.2021.03.006
  • Ferreira LG, Dos Santos RN, Oliva G, et al. Molecular docking and structure-based drug design strategies. Molecules. 2015;20(7):13384–13421. doi:10.3390/molecules200713384
  • Kratzert D, Holstein JJ, Krossing I. DSR: enhanced modelling and refinement of disordered structures with SHELXL. J Appl Crystallogr. 2015;48(3):933–938. doi:10.1107/S1600576715005580
  • Farrugia LJ. WinGX suite for small-molecule single-crystal crystallography. J Appl Crystallogr. 1999;32:837–838. doi:10.1107/S0021889899006020
  • Dudley RM. Sample functions of the Gaussian process. In: The Annals of Probability, editor. Selected works of RM Dudley. New York, NY: Springer; 2010. p. 187–224.
  • Eno EA, Louis H, Unimuke TO, et al. Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: insight from DFT, NCI, and QTAIM. J Ionic Liq. 2022;2(1):100030. doi:10.1016/j.jil.2022.100030
  • Liu Z, Lu T, Chen Q. An sp-hybridized all-carboatomic ring, cyclo [18] carbon: electronic structure, electronic spectrum, and optical nonlinearity. Carbon. 2020;165:461–467. doi:10.1016/j.carbon.2020.05.023
  • Pawar V, Shastri LA, Gudimani P, et al. Synthesis, characterization, and molecular docking of novel lonazolac analogues 3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-arylpropanoic acid derivatives: highly potential COX-1/COX-2, matrix metalloproteinase and protein denaturation inhibitors. J Mol Struct. 2022;1260:132782. doi:10.1016/j.molstruc.2022.132782
  • Kirac D, Yaman AE, Doran T, et al. COX-1, COX-2 and CYP2C19 variations may be related to cardiovascular events due to acetylsalicylic acid resistance. Mol Biol Rep 2022;49(4):3007–3014. doi:10.1007/s11033-022-07124-7
  • Vishwakarma RK, Negi A, Negi DS. Anti-oxidant, COX inhibition activity of different extract of bark of Betula utilis and molecular docking analysis of its phytochemicals against COX-1 and COX-2 isoenzyme. Mater. 2022;57:251–258.
  • Rimon G, Sidhu RS, Lauver DA, et al. Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1. Proc Natl Acad Sci U S A.). 2010;107(1):28–33. doi:10.1073/pnas.0909765106
  • Baldwin Q, Sumpter B, Panagiotou E. The local topological free energy of the SARS-CoV-2 spike protein. Polymers. 2022;14(15):3014. doi:10.3390/polym14153014
  • Krebs C, Jess I, Näther C. Crystal structures of two Co (NCS) 2 urotropine coordination compounds with different Co coordinations. Acta Crystallogr. 2022;78(3):E78, 264–269.
  • Krebs C, Ceglarska M, Näther C. Synthesis and crystal structure of diaquabis (hexamethylenetramine-κN) bis (thiocyanato-κN) cobalt (II)–hexamethylenetetramine–acetonitrile (1/2/2). Acta Crystallogr. 2021;77(11):E77, 1082–1086.
  • Rakhmanko EM, Matveichuk YV, Yasinetskii VV. J Anal Chem. 2015;70:178–185. doi:10.1134/S1061934815020148
  • Makhlouf J, Valkonen A, Smirani W. Transition metal precursor impact on thiocyanate complexes crystallization: isomorphous cobalt and nickel properties. Polyhedron. 2022;213:115625. doi:10.1016/j.poly.2021.115625
  • Coates JP. Infrared spectroscopy for process analytical applications. Process analytical technology: Spectroscopic tools and implementation strategies for the chemical and pharmaceutical industries. 2010: 157–193.
  • Osborne SJ, Wellens S, Ward C, et al. Thermochromism and switchable paramagnetism of cobalt (ii) in thiocyanate ionic liquids. Dalton Trans. 2015;44(25):11286–11289. doi:10.1039/C5DT01829C
  • Rezk MR, Tantawy MA, Wadie M, et al. Smart spectrophotometric assessment of tamsulosin hydrochloride and tadalafil in their new pharmaceutical formulation for treatment of benign prostatic hyperplasia and erectile dysfunction. Spectrochim Acta Part A Mol Biomol Spectrosc. 2020;227:117547. doi:10.1016/j.saa.2019.117547
  • Werner J, Rams M, Tomkowicz Z, et al. Thermodynamically metastable thiocyanato coordination polymer that shows slow relaxations of the magnetization. Inorg Chem. 2015;54:2893–2901. doi:10.1021/ic503029t
  • Werner J, Runˇcevski T, Dinnebier R, et al. Thiocyanato coordination polymers with isomeric coordination networks—synthesis, structures, and magnetic properties. Eur J Inorg Chem. 2015;20:3236–3245. doi:10.1002/ejic.201500473
  • Wöhlert S, Runˇcevski T, Dinnebier RE, et al. Synthesis, structures, polymorphism, and magnetic properties of transition metal thiocyanato coordination compounds. Cryst Growth Des. 2014;14:1902–1913. doi:10.1021/cg500037d
  • Wriedt M, Näther C. Preparation of new ligand-deficient thiocyanato compounds with cooperative magnetic phenomena by thermal decomposition of their ligand-rich precursors. Eur J Inorg Chem. 2010;20:3201.
  • Benjamin I, Udoikono AD, Louis H, et al. Antimalarial potential of naphthalene-sulfonic acid derivatives: molecular electronic properties, vibrational assignments, and in-silico molecular docking studies. J Mol Struct. 2022;1264:133298. doi:10.1016/j.molstruc.2022.133298
  • Agwamba EC, Udoikono AD, Louis H, et al. Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment. Chem Phys Impact. 2022;4:100076. doi:10.1016/j.chphi.2022.100076
  • Eno EA, Mbonu JI, Louis H, et al. Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: experimental, DFT studies, and molecular docking investigation. J Indian Chem Soc. 2022;99(7):100524. doi:10.1016/j.jics.2022.100524
  • Eno EA, Louis H, Ekoja P, et al. Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease. J Indian Chem Soc. 2022;99(7):100532. doi:10.1016/j.jics.2022.100532
  • Louis H, Ita BI, Nzeata NI. Approximate solution of the Schrödinger equation with Manning-Rosen plus Hellmann potential and its thermodynamic properties using the proper quantization rule. Eur Phys J Plus. 2019;134(7):315. doi:10.1140/epjp/i2019-12835-3
  • Agwupuye JA, Neji PA, Louis H, et al. Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor. Heliyon. 2021;7(7). doi:10.1016/j.heliyon.2021.e07544
  • Udoikono AD, Louis H, Eno EA, et al. Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): experimental and theoretical studies. J Photochem Photobiol. 2022;10:100116. doi:10.1016/j.jpap.2022.100116
  • Faria SH. The natural charge–natural charge flux–overlap model: a modification of the charge-charge flux-overlap model through NPA charges. Mol Phy. 2022;120(4):e1999517. doi:10.1080/00268976.2021.1999517
  • Davidson ER, Clark AE. A viewpoint on population analyses. Int J Quantum Chem. 2022;122(8):e26860. doi:10.1002/qua.26860
  • Fatima A, Khanum G, Agrawal DD, et al. Synthesis, spectroscopic, crystal structure, DFT, Hirshfeld surface and molecular docking analysis of hexahydroquinoline derivative (HQ). PAHs. 2022;7:100345.
  • Edim MM, Enudi OC, Asuquo BB, et al. Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives. Heliyon. 2021;7(2):e06138.
  • Unimuke TO, Louis H, Eno EA, et al. Meta-hybrid density functional prediction of the reactivity, stability, and IGM of azepane, oxepane, thiepane, and halogenated cycloheptane. ACS 0Omega. 2022;7(16):13704–13720.
  • Louis H, Onyebuenyi IB, Odey JO, et al. Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives. RSC Adv. 2021;11(45):28433–28446. doi:10.1039/D1RA05075C
  • Yahya M, Nural Y, Seferoğlu Z. Recent advances in the nonlinear optical (NLO) properties of phthalocyanines: A review. Dyes Pigm. 2022;198:109960. doi:10.1016/j.dyepig.2021.109960
  • Shen Y, Tang W, Lin X. Advances in second-order nonlinear optical sulfates. Coord. Chem. Rev. 2022;459:214443. doi:10.1016/j.ccr.2022.214443
  • Yaqoob J, Mahmood T, Ayub K, et al. Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight. Eur Phys J Plus. 2022;137(2):233. doi:10.1140/epjp/s13360-022-02418-y
  • Báez-Grez R, Pino-Rios R. Evaluation of slight changes in aromaticity through electronic and density functional reactivity theory-based descriptors. ACS Omega. 2022;7(25):21939–21945. doi:10.1021/acsomega.2c02291
  • Sabet-Sarvestani H, Bolourian S, Eshghi H, et al. Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insights. J Mol Graph. 2022;116:108253. doi:10.1016/j.jmgm.2022.108253
  • Cao Y, Rajhi AA, Yousefi M, et al. Investigating thiouracil adsorption by an iron-doped carbon particle: analyzing structural, electronic, and QTAIM features. J Mol Struct. 2022;1250:131885. doi:10.1016/j.molstruc.2021.131885
  • Makhlouf J, El Bakri Y, Valkonen A, et al. Growth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with Zinc transition metal precursor. Polyhedron. 2022;222:115937. doi:10.1016/j.poly.2022.115937
  • Badami S, Gupta MK, Suresh B. Antioxidant activity of the ethanolic extract of Striga orobanchioides. J Ethnopharmacol. 2003;85(2–3):227–230. doi:10.1016/S0378-8741(03)00021-7
  • Shahidi F. Antioxidants in food and food antioxidants. Food/nahrung. 2000;44(3):158–163. doi:10.1002/1521-3803(20000501)44:3<158::AID-FOOD158>3.0.CO;2-L
  • Sangeetha R, Premkumar R, Maithili SS, et al. Spectroscopic, solvent effect, molecular docking and molecular dynamics investigations on phytocompounds from elettaria cardamomum against COVID-19. PAHs. 2022;43(5):4184–4202.
  • Koyambo-Konzapa SJ, Premkumar R, Duvalier RVBS, et al. Electronic, spectroscopic, molecular docking and molecular dynamics studies of neutral and zwitterionic forms of 3, 4-dihydroxy-l-phenylalanine: A novel lung cancer drug. J Mol Struct 2022;1260:132844. doi:10.1016/j.molstruc.2022.132844

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