X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C₉H₁₅N₃)[CdCl₄] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA)

References

• S. Sinha Ray, “Polylactide-Based Bionanocomposites: A Promising Class of Hybrid Materials,” Accounts of Chemical Research 45, no. 10 (2012): 1710–20.
   PubMed Web of Science ®Google Scholar
• M.A.A. Mamun, and M. R. Yuce, “Recent Progress in Nanomaterial Enabled Chemical Sensors for Wearable Environmental Monitoring Applications,” Advanced Functional Materials 30, no. 51 (2020): 2005703.
   Web of Science ®Google Scholar
• H.D.M. Follmann, A.F. Naves, R.A. Araujo, V. Dubovoy, X. Huang, T. Asefa, R. Silva, and O.N. Oliveira, “Hybrid materials and Nanocomposites as Multifunctional Biomaterials,” Current Pharmaceutical Design 23, no. 26 (2017): 3794–813.
   PubMed Web of Science ®Google Scholar
• Y. Molard, “Clustomesogens: Liquid Crystalline Hybrid Nanomaterials Containing Functional Metal Nanoclusters,” Accounts of Chemical Research 49, no. 8 (2016): 1514–23.
   PubMed Web of Science ®Google Scholar
• M. Carraro and S. Gross, “Hybrid materials Based on the Embedding of Organically Modified Transition Metal Oxoclusters or Polyoxometalates into Polymers for Functional Applications: A Review,” Materials 7, no. 5 (2014): 3956–89.
   PubMed Web of Science ®Google Scholar
• T.D. Bennett and S. Horike, “Liquid, Glass and Amorphous Solid States of Coordination Polymers and Metal–Organic Frameworks,” Nature Reviews Materials 3, no. 11 (2018): 431–40.
   Web of Science ®Google Scholar
• B. Mennucci, C. Cappelli, C.A. Guido, R. Cammi, and J. Tomasi, “Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory,” The Journal of Physical Chemistry A 113, no. 13 (2009): 3009–20.
   PubMed Web of Science ®Google Scholar
• G. Kickelbick (Ed.), Hybrid Materials: Synthesis, Characterization, and Applications (Hoboken, NJ: John Wiley & Sons, 2007).
   Google Scholar
• L. Nicole, C. Laberty-Robert, L. Rozes, and C. Sanchez, “Hybrid materials Science: A Promised Land for the Integrative Design of Multifunctional Materials,” Nanoscale 6, no. 12 (2014): 6267–92.
   PubMed Web of Science ®Google Scholar
• M.T. Hayat, M. Nauman, N. Nazir, S. Ali, and N. Bangash. “Environmental hazards of Cadmium: Past, Present, and Future,” in Cadmium toxicity and Tolerance in Plants (Cambridge, MA: Academic Press, 2019), 163–83.
   Google Scholar
• K. Rehman, F. Fatima, I. Waheed, and M.S.H. Akash, “Prevalence of Exposure of Heavy Metals and Their Impact on Health Consequences,” Journal of Cellular Biochemistry 119, no. 1 (2018): 157–84.
   PubMed Web of Science ®Google Scholar
• S. Satarug, “Long-Term Exposure to Cadmium in Food and Cigarette Smoke, Liver Effects and Hepatocellular Carcinoma,” Current drug Metabolism 13, no. 3 (2012): 257–71.
   PubMed Web of Science ®Google Scholar
• J.G. Paithankar, S. Saini, S. Dwivedi, A. Sharma, and D.K. Chowdhuri, “Heavy metal Associated Health Hazards: An Interplay of Oxidative Stress and Signal Transduction,” Chemosphere 262 (2021): 128350.
   PubMed Web of Science ®Google Scholar
• R. Dhalaria, D. Kumar, H. Kumar, E. Nepovimova, K. Kuča, M. Torequl Islam, and R. Verma, “Arbuscular mycorrhizal Fungi as Potential Agents in Ameliorating Heavy Metal Stress in Plants,” Agronomy 10, no. 6 (2020): 815.
   Google Scholar
• S.J. Zhou, L.G. Zhang, L.L. Wang, Z.C. Guo, J.Q. Wang, J.C. Chen, M. Liu, X. Chen, and J.X. Chen, “Prevalence and Socio-Demographic Correlates of Psychological Health Problems in Chinese Adolescents during the Outbreak of COVID-19,” European Child & Adolescent Psychiatry 29, no. 6 (2020): 749–58.
   PubMed Web of Science ®Google Scholar
• J. Marković, M. Jović, I. Smičiklas, M. Šljivić-Ivanović, A. Onjia, K. Trivunac, and A. Popović, “Cadmium Retention and Distribution in Contaminated Soil: Effects and Interactions of Soil Properties, Contamination Level, Aging Time and in Situ Immobilization Agents,” Ecotoxicology and Environmental Safety 174 (2019): 305–14.
   PubMed Web of Science ®Google Scholar
• R.C. Rodrigues, C. Ortiz, Á. Berenguer-Murcia, R. Torres, and R. Fernández-Lafuente, “Modifying enzyme Activity and Selectivity by Immobilization,” Chemical Society Reviews 42, no. 15 (2013): 6290–307.
   PubMed Web of Science ®Google Scholar
• P.R. Spackman, M.J. Turner, J.J. McKinnon, S.K. Wolff, D.J. Grimwood, D. Jayatilaka, and M.A. Spackman, “CrystalExplorer: A Program for Hirshfeld Surface Analysis, Visualization and Quantitative Analysis of Molecular Crystals,” Journal of Applied Crystallography 54, no. Pt 3 (2021): 1006–11.
   PubMedGoogle Scholar
• H.A. Grema, Y.A. Geidam, G.B. Gadzama, J.A. Ameh, and A. Suleiman, “Methicillin resistant Staphylococcus aureus (MRSA): A Review,” Advances in Animal and Veterinary Sciences 3, no. 2 (2015): 79–98.
   Google Scholar
• G.M.J. Sheldrick, "SHELXT-Integrated Space-Group and Crystal-Structure Determination," Acta Crystallographica A71 (2015): 3–8. doi: 10.1107/S2053273314026370
   Google Scholar
• K. Brandenburg, Diamond Version 2.0 Impact GbR (Bonn, Germany: Impact GbR, 1998).
   Google Scholar
• M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, et al, Gaussian 16 Rev. C.01 (Wallingford, CT: Gaussian, Inc., 2016).
   Google Scholar
• J.D. Chai and M. Head-Gordon, “Long-Range Corrected Hybrid Density Functionals with Damped Atom–Atom Dispersion Corrections,” Physical Chemistry Chemical Physics 10, no. 44 (2008): 6615–20.
   PubMed Web of Science ®Google Scholar
• A.D. Becke, “Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior,” Physical Review A 38, no. 6 (1988): 3098–100.
   PubMed Web of Science ®Google Scholar
• S. Grimme, L. Goerigk, and R.F. Fink, “Spin-Component-Scaled Electron Correlation Methods,” Wiley Interdisciplinary Reviews: Computational Molecular Science 2, no. 6 (2012): 886–906.
   Web of Science ®Google Scholar
• M.P. Andersson and P. Uvdal, “New scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+ G (d, p),” The Journal of Physical Chemistry A 109, no. 12 (2005): 2937–41.
   PubMed Web of Science ®Google Scholar
• T. Lu and F. Chen, “Multiwfn: A Multifunctional Wavefunction Analyzer,” Journal of Computational Chemistry 33, no. 5 (2012): 580–92.
   PubMed Web of Science ®Google Scholar
• O. Trott and A.J. Olson, “Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function,” Efficient Optimization, and Multithreading 31 (2009): 455–61.
   Google Scholar
• S. Yuan, H.S. Chan, and Z. Hu, “Using PyMOL as a Platform for Computational Drug Design,” Wiley Interdisciplinary Reviews: Computational Molecular Science 7, no. 2 (2017): e1298.
   Web of Science ®Google Scholar
• D.S. Biovia, “BIOVIA Discovery Studio Visualizer,” Software Version 20 (2017): 779.
   Google Scholar
• R. García-Castellanos, G. Mallorquí-Fernández, A. Marrero, J. Potempa, M. Coll, and F.X. Gomis-RüTh, “On the Transcriptional Regulation of Methicillin Resistance: MecI Repressor in Complex with Its Operator,” The Journal of Biological Chemistry 279, no. 17 (2004): 17888–96.
   PubMed Web of Science ®Google Scholar
• J. Liu, L. Kozhaya, V.J. Torres, D. Unutmaz, and M. Lu, “Structure-Based Discovery of a Small-Molecule Inhibitor of Methicillin-Resistant Staphylococcus aureus Virulence,” The Journal of Biological Chemistry 295, no. 18 (2020): 5944–59.
   PubMed Web of Science ®Google Scholar
• M.K. Safo, T.P. Ko, F.N. Musayev, Q. Zhao, A.J. Wang, and G.L. Archer, “Structure of the MecI Repressor from Staphylococcus aureus in Complex with the Cognate DNA Operator of Mec,” Acta Crystallographica Section F, Structural Biology and Crystallization Communications 62, no. Pt 4 (2006): 320–4.
   PubMedGoogle Scholar
• J.K. Wahlstrand. Impulsive generation of Coherent Hybrid Modes by Light Pulses (Ann Arbor, MI: University of Michigan, 2005).
   Google Scholar
• R. Arivazhagan, C. Sridevi, and A. Prakasam, “Exploring Molecular Structure, Spectral Features, Electronic Properties and Molecular Docking of a Novel Biologically Active Heterocyclic Compound 4-Phenylthiosemicarbazide,” Journal of Molecular Structure 1232 (2021): 129956.
   Web of Science ®Google Scholar
• S. Aayisha, T.R. Devi, S. Janani, S. Muthu, M. Raja, and S. Sevvanthi, “DFT, Molecular Docking and Experimental FT-IR, FT-Raman, NMR Inquisitions on “4-chloro-N-(4, 5-Dihydro-1H-Imidazol-2-yl)-6-Methoxy-2-Methylpyrimidin-5-Amine”: Alpha-2-Imidazoline Receptor Agonist Antihypertensive Agent,” Journal of Molecular Structure 1186 (2019): 468–81.
   Web of Science ®Google Scholar
• P. Pavitha, J. Prashanth, G. Ramu, G. Ramesh, K. Mamatha, and B. V. Reddy, “Synthesis, Structural, Spectroscopic, Anti-Cancer and Molecular Docking Studies on Novel 2-[(Anthracene-9-Ylmethylene) Amino]-2-Methylpropane-1, 3-Diol Using XRD, FTIR, NMR, UV–Vis Spectra and DFT,” Journal of Molecular Structure 1147 (2017): 406–26.
   Web of Science ®Google Scholar
• J. Prashanth, J.K. Ojha, B.V. Reddy, and G.R. Rao, “Experimental and Theoretical Study of 3-Methyl-4-Nitrobenzoic Acid Using DFT and IVP Methods,” Journal of Physics 759, no. 1 (2016): 012057.
   Google Scholar
• C. L. Song, and S. G. Kazarian, “Effect of Controlled Humidity and Tissue Hydration on Colon Cancer Diagnostic via FTIR Spectroscopic Imaging,” Analytical Chemistry 92, no. 14 (2020): 9691–8.
   PubMed Web of Science ®Google Scholar
• A. Gannouni, I. Dridi, S. Elleuch, L. Jouffret, and R. Kefi, “Synthesis and Characterization of a Hybrid Material (C10H28N4)[CoCl4] 2 Using Hirshfeld Surface, Vibrational and Optical Spectroscopy, DFT Calculations and Biological Activities,” Journal of Molecular Structure 1250 (2022): 131804.
   Web of Science ®Google Scholar
• M. Zhou, H. Liu, C. Kang, and X. Wei, “Resistance of Curved Surfaces to the Cavitation Erosion Produced through High-Pressure Submerged Waterjet,” Wear 440 (2019): 203091.
   Web of Science ®Google Scholar
• L.J. Riwar, “Investigating Noncovalent Interactions: Substituent Effects in Aromatic π–π Stacking and σ-Hole Interactions in Supramolecular Capsules” (Doctoral dissertation, ETH Zurich, 2018).
   Google Scholar
• J.X. Deng, K. Zhou, and C.Y. Pan, “The tunable Luminescent Property and Wide Band Gap in Three 1D Hybrid Templated Borates Containing Different Metallic Ions and Oxoboron Clusters,” Journal of Solid State Chemistry 281 (2020): 121042.
   Web of Science ®Google Scholar
• Y.S. Daniel, Z.A. Aziz, Z. Ismail, A. Bahar, and F. Salah, “Slip role for Unsteady MHD Mixed Convection of Nanofluid over Stretching Sheet with Thermal Radiation and Electric Field,” Indian Journal of Physics 94, no. 2 (2020): 195–207.
   Web of Science ®Google Scholar
• K. Eswar Srikanth, K. Ramaiah, D. Jagadeeswara Rao, K. Prabhakara Rao, J. Laxman Naik, A. Veeraiah, and J. Prashanth, “Experimental and Theoretical Analyses on Structural (Monomer and Dimeric Form), Spectroscopic and Electronic Properties of an Organic Semiconductor 2, 6-Dimethoxyanthracene,” Indian Journal of Physics 94, no. 8 (2020): 1153–67.
   Web of Science ®Google Scholar
• F.A. Bulat, J.S. Murray, and P. Politzer, “Identifying the Most Energetic Electrons in a Molecule: The Highest Occupied Molecular Orbital and the Average Local Ionization Energy,” Computational and Theoretical Chemistry 1199 (2021): 113192.
   Web of Science ®Google Scholar
• O. Noureddine, N. Issaoui, M. Medimagh, O. Al-Dossary, and H. Marouani, “Quantum chemical Studies on Molecular Structure, AIM, ELF, RDG and Antiviral Activities of Hybrid Hydroxychloroquine in the Treatment of COVID-19: Molecular Docking and DFT Calculations,” Journal of King Saud University Science 33, no. 2 (2021): 101334.
   PubMed Web of Science ®Google Scholar
• H. Louis, D.E. Charlie, I.O. Amodu, I. Benjamin, T.E. Gber, E.C. Agwamba, and A.S. Adeyinka, “Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X),” ACS Omega 7, no. 39 (2022): 35118–35.
   PubMedGoogle Scholar
• T.E. Gber, H. Louis, A.E. Owen, B.E. Etinwa, I. Benjamin, F.C. Asogwa, M.M. Orosun, and E.A. Eno, “Heteroatoms (Si, B, N, and P) Doped 2D Monolayer MoS 2 for NH 3 Gas Detection,” RSC Advances 12, no. 40 (2022): 25992–6010.
   PubMed Web of Science ®Google Scholar
• I. Benjamin, T.E. Gber, H. Louis, T.N. Ntui, E.I. Oyo-Ita, T.O. Unimuke, M.M. Edim, and A.S. Adeyinka, “Modelling of Aminothiophene-Carbonitrile Derivatives as Potential Drug Candidates for Hepatitis B and C,” Iranian Journal of Science and Technology, Transactions A: Science 46, no. 5 (2022): 1399–412.
   Web of Science ®Google Scholar
• H.O. Edet, H. Louis, I. Benjamin, M. Gideon, T.O. Unimuke, S.A. Adalikwu, A.D. Nwagu, and A.S. Adeyinka, “Hydrogen Storage Capacity of C12X12 (X = N, P, and Si),” Chemical Physics Impact 5 (2022): 100107.
   Google Scholar
• C.G. Apebende, H. Louis, A.E. Owen, I. Benjamin, I.O. Amodu, T.E. Gber, and F.C. Asogwa, “Adsorption properties of Metal Functionalized Fullerene (C59Au, C59Hf, C59Ag, and C59Ir) Nanoclusters for Application as a Biosensor for Hydroxyurea (HXU): Insight from Theoretical Computation,” Zeitschrift für Physikalische Chemie 236, no. 11–12 (2022): 1515–46.
   Web of Science ®Google Scholar
• C. Gharbi, H. Louis, I.O. Amodu, I. Benjamin, W. Fujita, C.B. Nasr, and L. Khedhiri, “Crystal structure Analysis, Magnetic Measurement, DFT Studies, and Adsorption Properties of Novel 1-(2, 5-Dimethyphenyl) Piperazine Tetrachlorocobaltate Hydrate,” Materials Today Communications 34 (2022): 104965.
   Web of Science ®Google Scholar
• T.N. Ntui, E.E. Oyo-Ita, J.A. Agwupuye, I. Benjamin, I.J. Eko, E.I. Ubana, K.M. Etiowo, E.C. Eluwa and A. Imojara, “Synthesis, Spectroscopic, DFT Study, and Molecular Modeling of Thiophene-Carbonitrile against Enoyl-ACP Reductase Receptor,” Chemistry Africa (2022): 1–22.
   Google Scholar
• F.C. Asogwa, U.D. Izuchukwu, H. Louis, C.C. Eze, C.M. Ekeleme, J.A. Ezugwu, I. Benjamin, S.I. Attah, E.C. Agwamba, O.C. Ekoh, et al, “Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives,” Polycyclic Aromatic Compounds (2022): 1–20.
   Web of Science ®Google Scholar
• C.G. Apebende, P.S. Idante, H. Louis, U.S. Ameuru, T.O. Unimuke, T.E. Gber, E.C. Agwamba, I. Benjamin and F.C. Asogwa, “Integrated spectroscopic, Bio-Active Prediction and Analytics of Isoquinoline Derivative for Breast Cancer Mitigation,” Chemistry Africa 5 (2022): 1–17.
   Google Scholar
• R.F. Bader and T.T. Nguyen-Dang. “Quantum Theory of Atoms in Molecules–Dalton Revisited,” in Advances in Quantum Chemistry, Vol. 14, (Cambridge, MA: Academic Press, 1981), 63–124.
   Google Scholar
• H. Louis, M. Patrick, I.O. Amodu, I. Benjamin, I.J. Ikot, G.E. Iniama, and A.S. Adeyinka, “Sensor behavior of Transition-Metals (X = Ag, Au, Pd, and Pt) Doped Zn11-X-O12 Nanostructured Materials for the Detection of Serotonin,” Materials Today Communications 34 (2022): 105048.
   Web of Science ®Google Scholar
• B.E. Inah, H. Louis, I. Benjamin, T.O. Unimuke, and A.S. Adeyinka, “Computational study on the Interactions of Functionalized C24NC (NC = C,–OH,–NH2,–COOH, and B) with Chloroethylphenylbutanoic Acid,” Canadian Journal of Chemistry 10 (2022).
   Google Scholar
• S. Khan, H. Sajid, K. Ayub, and T. Mahmood, “Adsorption behaviour of Chronic Blistering Agents on Graphdiyne; Excellent Correlation among SAPT, Reduced Density Gradient (RDG) and QTAIM Analyses,” Journal of Molecular Liquids 316 (2020): 113860.
   Web of Science ®Google Scholar
• E.R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A.J. Cohen, and W. Yang, “Revealing Noncovalent Interactions,” Journal of the American Chemical Society 132, no. 18 (2010): 6498–506.
   PubMed Web of Science ®Google Scholar
• J. Contreras-García, W. Yang, and E.R. Johnson, “Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions,” The Journal of Physical Chemistry A 115, no. 45 (2011): 12983–90.
   PubMed Web of Science ®Google Scholar
• E.C. Agwamba, I. Benjamin, H. Louis, A.D. Udoikono, A.T. Igbalagh, T.C. Egemonye, and A.S. Adeyinka, “Antitubercolusic Potential of Amino-(Formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations,” Chemistry Africa 5, no. 5 (2022): 1451–67.
   Google Scholar
• F.C. Asogwa, E.C. Agwamba, H. Louis, M.C. Muozie, I. Benjamin, T.E. Gber, G.E. Mathias, A.S. Adeyinka, and A.I. Ikeuba, “Structural benchmarking, Density Functional Theory Simulation, Spectroscopic Investigation and Molecular Docking of N-(1H-Pyrrol-2-yl) Methylene)-4-Methylaniline as Castration-Resistant Prostate Cancer Chemotherapeutic Agent,” Chemical Physics Impact 5 (2022): 100091.
   Google Scholar
• E.A. Eno, J.I. Mbonu, H. Louis, F.S. Patrick-Inezi, T.E. Gber, T.O. Unimuke, E.E.D. Okon, I. Benjamin, and O.E. Offiong, “Antimicrobial Activities of 1-Phenyl-3-Methyl-4-Trichloroacetyl-Pyrazolone: Experimental, DFT Studies, and Molecular Docking Investigation,” Journal of the Indian Chemical Society 99, no. 7 (2022): 100524.
   Web of Science ®Google Scholar
• J. Makhlouf, H. Louis, I. Benjamin, E. Ukwenya, A. Valkonen, and W. Smirani, “Single crystal Investigations, Spectral Analysis, DFT Studies, Antioxidants, and Molecular Docking Investigations of Novel Hexaisothiocyanato Chromate Complex,” Journal of Molecular Structure 1272 (2023): 134223.
   Web of Science ®Google Scholar
• E.A. Eno, H. Louis, P. Ekoja, I. Benjamin, S.A. Adalikwu, M.M. Orosun, T.O. Unimuke, F.C. Asogwa, and E.C. Agwamba, “Experimental and Computational Modeling of the Biological Activity of Benzaldehyde Sulphur Trioxide as a Potential Drug for the Treatment of Alzheimer Disease,” Journal of the Indian Chemical Society 99, no. 7 (2022): 100532.
   Web of Science ®Google Scholar
• E.C. Agwamba, H. Louis, I. Benjamin, C.G. Apebende, T.O. Unimuke, H.O. Edet, A. Udoikono, A.D. Nwagu, and A.S. Adeyinka, “E)-2-((3-Nitrophenyl) Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations,” Chemistry Africa 5, no. 6 (2022): 2131–47.
   Google Scholar
• J. Tauc, R. Grigorovici, and A. Vancu, “Optical Properties and Electronic Structure of Amorphous Germanium,” Physica Status Solidi 15, no. 2 (1966): 627–37.
   Web of Science ®Google Scholar
• A.U. Hassan, S.H. Sumrra, M.F. Nazar, and C. Güleryüz, “A DFT Study on New Photovoltaic Dyes to Investigate Their NLO Tuning at near Infrared Region (NIR) as Pull–Push Effect by End Capped Acceptors,” Journal of Fluorescence (2022): 1–15.
   PubMed Web of Science ®Google Scholar
• A.U. Hassan, S.H. Sumrra, W. Zafar, M. Imran, S. Noreen, and M. Irfan, “Enriching the Compositional Tailoring of NLO Responsive Dyes with Diversity Oriented Electron Acceptors as Visible Light Harvesters: A DFT/TD-DFT Approach,” Molecular Physics (2022):e2148585.
   Web of Science ®Google Scholar
• Y. Ju, X.G. Wu, S. Huang, G. Dai, T. Song, and H. Zhong, “The Evolution of Photoluminescence Properties of PEA2SnI4 upon Oxygen Exposure: Insight into Concentration Effects,” Advanced Functional Materials 32, no. 2 (2022): 2108296.
   Web of Science ®Google Scholar
• T.N.L. Tran, A. Szczurek, A. Lukowiak, and A. Chiasera, “A review on Rare-Earth Activated SnO2-Based Photonic Structures: Synthesis, Fabrication and Photoluminescence Properties,” Optical Materials X (2022): 100140.
   Google Scholar