Electronic structure, global reactivity descriptors and nonlinear optical properties of glycine interacted with ZnO, MgO and CaO for bacterial detection.
And antibacterial activity
DFT
FTIR
Glycine
Metal oxides
NLO parameters
Reactivity descriptors
UV-vis.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
01 Oct 2024
01 Oct 2024
Historique:
received:
19
08
2024
accepted:
11
09
2024
medline:
2
10
2024
pubmed:
2
10
2024
entrez:
1
10
2024
Statut:
epublish
Résumé
Modern laboratory medicine relies on analytical instruments for bacterial detection, focusing on biosensors and optical sensors for early disease diagnosis and treatment. Thus, Density Functional Theory (DFT) was utilized to study the reactivity of glycine interacted with metal oxides (ZnO, MgO, and CaO) for bacterial detection. Total dipole moment (TDM), frontier molecular orbitals (FMOs), FTIR spectroscopic data, electronic transition states, chemical reactivity descriptors, nonlinear optical (NLO) characteristics, and molecular electrostatic potential (MESP) were all investigated at the B3LYP/6-31G(d, p) level using DFT and Time-Dependent DFT (TD-DFT). The Coulomb-attenuating approach (CAM-B3LYP) was utilized to obtain theoretical electronic absorption spectra with the 6-31G(d, p) basis set to be more accurate than alternative quantum chemical calculation approaches, showing good agreement with the experimental data. The TDM and FMO investigation showed that glycine/CaO model has the highest TDM (10.129Debye) and lowest band gap (1.643 eV). The DFT computed IR and the experimental FTIR are consistent. The calculated UV-vis spectra showed a red shift with an increase in polarity following an increase in the absorption wavelength due to the interaction with ZnO, MgO, and CaO. Among the five solvents of water, methanol, ethanol, DMSO and acetone, the water and DMSO enhances the UV-Vis absorption. Glycine/CaO model showed high linear polarizability (14.629 × 10
Identifiants
pubmed: 39353963
doi: 10.1038/s41598-024-72846-6
pii: 10.1038/s41598-024-72846-6
doi:
Substances chimiques
Zinc Oxide
SOI2LOH54Z
Magnesium Oxide
3A3U0GI71G
Oxides
0
Glycine
TE7660XO1C
Calcium Compounds
0
lime
C7X2M0VVNH
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
22801Informations de copyright
© 2024. The Author(s).
Références
Uthman, O. A. Global, regional, and national life expectancy, all-cause and cause‐specific mortality for 249 causes of death, 1980–2015: a systematic analysis for the global burden of Disease Study 2015. Lancet. 388 (10053), 1459–1544 (2016).
doi: 10.1016/S0140-6736(16)31012-1
Wu, A. M. et al. Global, regional, and national burden of bone fractures in 204 countries and territories, 1990–2019: a systematic analysis from the global burden of Disease Study 2019. Lancet Healthy Longev.2 (9), e580–e592 (2021).
doi: 10.1016/S2666-7568(21)00172-0
Dudak, F. C. & Boyacı, İ. H. Rapid and label-free bacteria detection by surface plasmon resonance (SPR) biosensors. Biotechnol. Journal: Healthc. Nutr. Technol.4 (7), 1003–1011 (2009).
doi: 10.1002/biot.200800316
Zourob, M., Elwary, S. & Turner, A. P. (eds) Principles of Bacterial Detection: Biosensors, Recognition Receptors and Microsystems (Springer Science & Business Media, 2008).
Wang, P., Sun, H., Yang, W. & Fang, Y. Optical methods for label-free detection of bacteria. Biosensors. 12 (12), 1171 (2022).
pubmed: 36551138
pmcid: 9775963
doi: 10.3390/bios12121171
Kaur, B., Kumar, S. & Kaushik, B. K. Trends, challenges, and advances in optical sensing for pathogenic bacteria detection (PathoBactD). Biosens. Bioelectronics: X. 14, 100352 (2023).
Sharma, S., Das, T. R., Patra, S. & Shukla, S. K. Biosensors and bioelectronics for advanced healthcare systems. In Functionalized Nanomaterials for Biosensing and Bioelectronics Applications (271–303). Woodhead Publishing (2024).
Ramesh, M., Janani, R., Deepa, C. & Rajeshkumar, L. Nanotechnology-enabled biosensors: a review of fundamentals, design principles, materials, and applications. Biosensors. 13 (1), 40 (2022).
pubmed: 36671875
pmcid: 9856107
doi: 10.3390/bios13010040
Mohammed, M. I. et al. Tuned the refractive index and absorption edge for Fuchsin basic dye-doped (PVA-PVP-PEG) films: Linear and nonlinear optical characterization for blocking intense laser power. Phys. B: Condens. Matter. 684, 415979 (2024).
doi: 10.1016/j.physb.2024.415979
Rasheed, T., Bilal, M., Nabeel, F., Adeel, M. & Iqbal, H. M. Environmentally-related contaminants of high concern: potential sources and analytical modalities for detection, quantification, and treatment. Environ. Int.122, 52–66 (2019).
pubmed: 30503315
doi: 10.1016/j.envint.2018.11.038
Shakeel, F. et al. Melamine-derived N-rich C-entrapped au nanoparticles for sensitive and selective monitoring of dopamine in blood samples. RSC Adv.12 (40), 26390–26399 (2022).
pubmed: 36275100
pmcid: 9477018
doi: 10.1039/D2RA02754B
Khan, I., Saeed, K. & Khan, I. Nanoparticles: Properties, applications and toxicities. Arab. J. Chem.12 (7), 908–931 (2019).
doi: 10.1016/j.arabjc.2017.05.011
Badry, R., El-Nahass, M. M., Nada, N., Elhaes, H. & Ibrahim, M. A. UV filters and high refractive index materials based on carboxymethyl cellulose sodium and CuO@ ZnO core/shell nanoparticles. Sci. Rep.13 (1), 21159 (2023).
pubmed: 38036662
pmcid: 10689428
doi: 10.1038/s41598-023-48345-5
Omar, A. et al. Enhancing the optical properties of chitosan, carboxymethyl cellulose, sodium alginate modified with nano metal oxide and graphene oxide. Opt. Quant. Electron.54 (12), 806 (2022).
doi: 10.1007/s11082-022-04107-7
Nohynek, G. J., Dufour, E. K. & Roberts, M. S. Nanotechnology, cosmetics and the skin: is there a health risk? Skin Pharmacol. Physiol.21 (3), 136–149 (2008).
pubmed: 18523411
doi: 10.1159/000131078
Bhat, S. S., Qurashi, A. & Khanday, F. A. ZnO nanostructures based biosensors for cancer and infectious disease applications: perspectives, prospects and promises. TRAC Trends Anal. Chem.86, 1–13 (2017).
doi: 10.1016/j.trac.2016.10.001
Bandalla, S., Mavurapu, S., Jonnalagadda, S. B. & Vasam, C. S. The emergence of CaO-MgO based Binary Oxides of Alkaline Earth Metals as cost-effective solid base heterogeneous catalysts and sorbents:(a Mini Review). Orient. J. Chem.39(6), 1396–1408 (2023).
doi: 10.13005/ojc/390602
Abinaya, S. & Kavitha, H. P. Magnesium oxide nanoparticles: effective antilarvicidal and antibacterial agents. ACS Omega. 8 (6), 5225 (2023).
doi: 10.1021/acsomega.2c01450
Ramlee, N. N., Illias, R. M., Toemen, S., Manas, N. H. A. & Azelee, N. I. W. The effect of immobilization parameters towards Candida rugosa lipase immobilization on magnesium oxide-aluminium oxide via adsorption. Mater. Today: Proc.96, 40–49 (2024).
Betz, U. A. et al. Game changers in science and technology-now and beyond. Technol. Forecast. Soc. Chang.193, 122588 (2023).
doi: 10.1016/j.techfore.2023.122588
Al-Hawary, S. I. S. et al. Poly (amino acids) towards sensing pathogenic bacteria: a review. Microchem. J.191, 108798 (2023).
doi: 10.1016/j.microc.2023.108798
Bayoumi, A. M. et al. Molecular Modeling Analyses for the Effect of Solvents on Amino Acids (Biointerface Research in Applied Chemistry, 2019).
Mu, R. et al. Stimuli-responsive peptide assemblies: design, self-assembly, modulation, and biomedical applications. Bioactive Mater.35, 181–207 (2024).
doi: 10.1016/j.bioactmat.2024.01.023
Er, S. et al. Amino acids, peptides, and proteins: implications for nanotechnological applications in biosensing and drug/gene delivery. Nanomaterials. 11 (11), 3002 (2021).
pubmed: 34835766
pmcid: 8622868
doi: 10.3390/nano11113002
Lu, X., Wang, X., Jin, J., Zhang, Q. & Chen, J. Electrochemical biosensing platform based on amino acid ionic liquid functionalized graphene for ultrasensitive biosensing applications. Biosens. Bioelectron.62, 134–139 (2014).
pubmed: 24997366
doi: 10.1016/j.bios.2014.06.036
Babar, D. G. & Sarkar, S. Self-assembled nanotubes from single fluorescent amino acid. Appl. Nanosci.7, 101–107 (2017).
doi: 10.1007/s13204-017-0551-5
Xiao, L., An, T., Wang, L., Xu, X. & Sun, H. Novel properties and applications of chiral inorganic nanostructures. Nano Today. 30, 100824 (2020).
doi: 10.1016/j.nantod.2019.100824
Sarkar, S., Das, K., Ghosh, M. & Das, P. K. Amino acid functionalized blue and phosphorous-doped green fluorescent carbon dots as bioimaging probe. RSC Adv.5 (81), 65913–65921 (2015).
doi: 10.1039/C5RA09905F
Badreldin, M. et al. Thermoresponsive polymers: from natural proteins to amino acid based Polymer synthesis. Prog. Polym. Sci., 147 101752. (2023).
Ma, X. et al. Protective effects of functional amino acids on apoptosis, inflammatory response, and pulmonary fibrosis in lipopolysaccharide-challenged mice. J. Agric. Food Chem.67 (17), 4915–4922 (2019).
pubmed: 31001980
doi: 10.1021/acs.jafc.9b00942
Mohammed, H. et al. Effect of Alkaline Elements on the Structure and Electronic properties of Glycine. Biointerface research in applied chemistry. (2018).
Verma, A. & Yadav, B. C. Comprehensive review on two dimensional nanomaterials for optical biosensors: Present progress and outlook. Sustainable Mater. Technol., 40 e00900. (2024).
Raja, N., Rajendran, K., Easwaran, M. & Muthupandian, S. Graphene-based sensors for Health monitoring and diagnosis using Lab-On-Chip and Advanced Computational approaches. In Graphene-Based Nanomaterials (280–293). CRC. (2024).
Badry, R., Nada, N., El-Nahass, M. M., Elhaes, H. & Ibrahim, M. A. Enhanced sensing performance of carboxymethyl cellulose sodium to hydrogen sulphide gas and methylene blue dye by constructing CuO@ ZnO core/shell heterostructure: a DFT/TD-DFT study. Opt. Quant. Electron.56 (3), 326 (2024).
doi: 10.1007/s11082-023-05942-y
El-Remaily, M. A. E. A. A. A. et al. Efficiency and development of guanidine chelate catalysts for rapid and green synthesis of 7‐amino‐4, 5‐dihydro‐tetrazolo [1, 5‐a] pyrimidine‐6‐carbonitrile derivatives supported by density functional theory (DFT) studies. Appl. Organomet. Chem.37 (11), e7262. https://doi.org/10.1002/aoc.7262 (2023).
doi: 10.1002/aoc.7262
Muz, I. & Kurban, M. Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: insight from DFT and TD-DFT. J. Comput. Chem.43 (27), 1839–1847. https://doi.org/10.1002/jcc.26986 (2022).
doi: 10.1002/jcc.2698647
pubmed: 36054565
Mukhtar, F. et al. Dual S-scheme heterojunction ZnO–V2O5–WO3 nanocomposite with enhanced photocatalytic and antimicrobial activity. Mater. Chem. Phys.263, 124372 (2021).
doi: 10.1016/j.matchemphys.2021.124372
Ong, K. et al. Widespread nanoparticle-assay interference: implications for nanotoxicity testing. PLoS One. 9 (3), 90650 (2014).
doi: 10.1371/journal.pone.0090650
Gaussian 09, Revision, C. et al. Gaussian, Inc., Wallingford CT, (2010).
O’boyle, N. M., Tenderholt, A. L., Langner, K. M. & Cclib A library for package-independent computational chemistry algorithms. J. Comput. Chem.29, 839–845 (2008).
pubmed: 17849392
doi: 10.1002/jcc.20823
Dennington, R., Keith, T. & Millam, J. GaussView, version 5, Semichem Inc., Shawnee Mission, KS, (2009).
Petersson, G. A. & Al-Laham, M. A. A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms. J. Chem. Phys.94 (9), 6081–6090 (1991).
doi: 10.1063/1.460447
Becke, A. D. Density-functional thermochemistry. I. The effect of the exchange‐only gradient correction. J. Chem. Phys.96 (3), 2155–2160. https://doi.org/10.1063/1.462066 (1992).
doi: 10.1063/1.462066
Lee, C., Yang, W. & Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B. 37 (2), 785. https://doi.org/10.1103/PhysRevB.37.785 (1988).
doi: 10.1103/PhysRevB.37.785
Hassan, A. U. et al. New Organosulfur metallic compounds as potent drugs: synthesis, molecular modeling, spectral, antimicrobial, drug likeness and DFT analysis. Mol. Diversity, 26 1–22. (2022).
Louis, H. et al. Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4, 6-dichloro-1, 3, 5-triazin-2-yl) amino)-4-hydroxy-3-(phenyldiazenyl) naphthalene-2, 7-diylbis (hydrogen sulfite). SN Appl. Sci.3, 1–14 (2021).
doi: 10.1007/s42452-021-04688-0
Janjua, M. R. S. A. How does bridging core modification alter the photovoltaic characteristics of triphenylamine-based hole transport materials? Theoretical understanding and prediction. Chemistry–A Eur. J.27 (12), 4197–4210 (2021).
doi: 10.1002/chem.202004299
Srnec, M. & Solomon, E. I. Frontier molecular orbital contributions to chlorination versus hydroxylation selectivity in the non-heme iron halogenase SyrB2. J. Am. Chem. Soc.139 (6), 2396–2407 (2017).
pubmed: 28095695
pmcid: 5310988
doi: 10.1021/jacs.6b11995
Shafiq, I. et al. Influence of azacycle donor moieties on the photovoltaic properties of benzo [c][1, 2, 5] thiadiazole based organic systems: a DFT study. Sci. Rep.13 (1), 14630 (2023).
pubmed: 37670033
pmcid: 10480204
doi: 10.1038/s41598-023-41679-0
Khan, M. U. et al. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells. RSC Adv.9 (45), 26402–26418 (2019).
pubmed: 35530985
pmcid: 9070535
doi: 10.1039/C9RA03856F
Marcus, R. A. Electron transfer reactions in chemistry. Theory and experiment. In Protein electron Transfer (249–272). Garland Science. (2020).
Refaat, A., Elhaes, H. & Ibrahim, M. A. Effect of alkali metals on physical and spectroscopic properties of cellulose. Sci. Rep.13 (1), 21649 (2023).
pubmed: 38066105
pmcid: 10709645
doi: 10.1038/s41598-023-48850-7
Jagadeesh, M. R., Kumar, S., Ananda Kumari, R. & H. M., & The molecular structure, geometry, stability, thermal and fundamental modes of vibration of glycine dimer by DFT methods. Arch. Appl. Sci. Res.6 (4), 88 (2014).
Khalid, M. et al. Role of extended end-capped acceptors in non-fullerene based compounds towards photovoltaic properties. J. Photochem. Photobiol., a. 448, 115292 (2024).
doi: 10.1016/j.jphotochem.2023.115292
Dai, X., Dong, B., Ren, M. & Lin, W. Unique D–π–A–π–D type fluorescent probes for the two-photon imaging of intracellular viscosity. J. Mater. Chem. B. 6(3), 381–385 (2018).
pubmed: 32254517
doi: 10.1039/C7TB02414B
Politzer, P. & Truhlar, D. G. (eds) Chemical Applications of Atomic and Molecular Electrostatic Potentials: Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems (Springer Science & Business Media, 2013).
Oudar, J. L. & Chemla, D. S. Hyperpolarizabilities of the nitroanilines and their relations to the excited state dipole moment. J. Chem. Phys.66(6), 2664–2668 (1977).
doi: 10.1063/1.434213
Abdou, A. et al. Lower rim thiacalixarenes derivatives incorporating multiple coordinating carbonyl groups: synthesis, characterization, ion-responsive ability and DFT computational analysis. J. Mol. Struct.1293, 136264. https://doi.org/10.1016/j.molstruc.2023.136264 (2023).
doi: 10.1016/j.molstruc.2023.136264
Khalid, M., Hussain, R., Hussain, A., Ali, B., Jaleel, F., Imran, M., … Jahrukh Tariq,C. (2019). Electron donor and acceptor influence on the nonlinear optical response of diacetylene-functionalized organic materials (DFOMs): density functional theory calculations. Molecules, 24(11), 2096.
Weiner, P. K., Langridge, R., Blaney, J. M., Schaefer, R. & Kollman, P. A. Electrostatic potential molecular surfaces. Proc. Natl. Acad. Sci.79(12), 3754–3758. https://doi.org/10.1073/pnas.79.12.3754 (1982).
doi: 10.1073/pnas.79.12.3754
pubmed: 6285364
pmcid: 346505
Politzer, P., Laurence, P. R. & Jayasuriya, K. Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. Environ. Health Perspect.61, 191–202. https://doi.org/10.1289/ehp.8561191 (1985).
doi: 10.1289/ehp.8561191
pubmed: 2866089
pmcid: 1568763
Pullman, A. & Pullman, B. Molecular electrostatic potential of the nucleic acids. Q. Rev. Biophys.14(3), 289–380. https://doi.org/10.1017/s0033583500002341 (1981).
doi: 10.1017/s0033583500002341
pubmed: 7027300
Masri, A., Brown, D. M., Smith, D. G., Stone, V. & Johnston, H. J. Comparison of in vitro approaches to assess the antibacterial effects of nanomaterials. J. Funct. Biomaterials. 13(4), 255 (2022).
doi: 10.3390/jfb13040255
Elci, F. Investigation of structural and biological activities of D-glucose-L-glycine, D-glucose-L-arginine, and bread melanoidins (Master’s thesis, Izmir Institute of Technology (Turkey)). (2022).
Nguyen, H. T., O’Donovan, L. A., Venter, H., Russell, C. C., McCluskey, A., Page,S. W., … Ogunniyi, A. D. (2021). Comparison of two transmission electron microscopy methods to visualize drug-induced alterations of gram-negative bacterial morphology. Antibiotics, 10(3), 307.
Wu, J. M. & Kao, W. T. Heterojunction nanowires of Ag x Zn1–x O–ZnO photocatalytic and antibacterial activities under visible-light and dark conditions. J. Phys. Chem. C. 119(3), 1433–1441 (2015).
doi: 10.1021/jp510259j