Open Access
| Issue |
EPJ Web Conf.
Volume 348, 2026
3rd International Conference on Innovations in Molecular Structure & Instrumental Approaches (ICMSI 2026)
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|---|---|---|
| Article Number | 02006 | |
| Number of page(s) | 25 | |
| Section | Chemistry | |
| DOI | https://doi.org/10.1051/epjconf/202634802006 | |
| Published online | 21 January 2026 | |
- N.M. Aljamali, Review in cyclic compounds with heteroatom, Asian Journal of Research in Chemistry 7(11) (2014) 975-1006. [Google Scholar]
- M. Laguerre, J. Lecomte, P. Villeneuve, The use and effectiveness of antioxidants in lipids preservation: Beyond the polar paradox, Handbook of antioxidants for food preservation, Elsevier 2015, pp. 349–372. [Google Scholar]
- J. Tang, G. You, L. Ruan, Y. Lu, B. Wen, S. Wu, Antioxidant Behavior Affected by Polarity in the Olive Oil: Experimental and Molecular Simulation Investigations, ACS omega 6(10) (2021) 7119-7126. [Google Scholar]
- S. Hamadouche, A. Ounissi, K. Baira, N. Ouddai, M. Balsamo, A. Erto, Y. Benguerba, Theoretical evaluation of the antioxidant activity of some stilbenes using the Density Functional Theory, Journal of Molecular Structure 1229 (2021) 129496. [Google Scholar]
- G.C. Justino, C.F. Correia, L. Mira, R.M. Borges dos Santos, J.A. Martinho Simões, A.M. Silva, C. Santos, B. Gigante, Antioxidant activity of a catechol derived from abietic acid, Journal of agricultural and food chemistry 54(2) (2006) 342-348. [Google Scholar]
- K.U. Ingold, D.A. Pratt, Advances in radical-trapping antioxidant chemistry in the 21st century: a kinetics and mechanisms perspective, Chemical reviews 114(18) (2014) 9022–9046. [Google Scholar]
- T. Finkel, N.J. Holbrook, Oxidants, oxidative stress and the biology of ageing, nature 408(6809) (2000) 239–247. [Google Scholar]
- A. Purushothaman, K.T. Rose, J.M. Jacob, R. Varatharaj, K. Shashikala, D. Janardanan, Curcumin analogues with improved antioxidant properties: A theoretical exploration, Food Chemistry 373 (2022) 131499. [Google Scholar]
- Z. Zhong, Z. Zhong, R. Xing, P. Li, G. Mo, The preparation and antioxidant activity of 2-[phenylhydrazine (or hydrazine)-thiosemicarbazone]-chitosan, International journal of biological macromolecules 47(2) (2010) 93–97. [Google Scholar]
- G. Serdaroglu, N. Uludag, E. Ercag, P. Sugumar, P. Rajkumar, Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations, Journal of Molecular Liquids 330 (2021) 115651. [Google Scholar]
- A. Jalezadeh, Z. Mirjafary, M. Rouhani, H. Saeidian, Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations, Structural Chemistry 33(4) (2022) 1241-1250. [Google Scholar]
- S. Molaei, A.D. Tehrani, H. Shamlouei, Antioxidant activates of new carbohydrate based gallate derivatives: A DFT study, Journal of Molecular Liquids 377 (2023) 121506. [Google Scholar]
- Y. Shang, H. Zhou, X. Li, J. Zhou, K. Chen, Theoretical studies on the antioxidant activity of viniferifuran, New Journal of Chemistry 43(39) (2019) 15736–15742. [Google Scholar]
- C. Caicedo, C. Iuga, R. Castaneda-Arriaga, J.R. Alvarez-Idaboy, Antioxidant activity of selected natural polyphenolic compounds from soybean via peroxyl radical scavenging, RSC advances 4(73) (2014) 38918–38930. [Google Scholar]
- H. Xu, L. Zhou, M. Wang, L. Wei, H. Qu, J. Ma, J. Ju, Z. Han, Chemical constituents from marine derived fungus Talaromyces cellulolyticus SHJ-3 and its chemotaxonomic significance, Biochemical Systematics and Ecology 100 (2022) 104377. [Google Scholar]
- J. Guo, H. Ran, J. Zeng, D. Liu, Z. Xin, Tafuketide, a phylogeny-guided discovery of a new polyketide from Talaromyces funiculosus Salicorn 58, Applied microbiology and biotechnology 100 (2016) 5323–5338. [Google Scholar]
- L. Barclay, M. Vinqvist, The chemistry of phenols, John Wiley & Sons: Hoboken, NJ, USA, 2003. [Google Scholar]
- G.C. Justino, A.J. Vieira, Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution-a comparison and validation of semi-empirical methods, Journal of molecular modeling 16 (2010) 863–876. [Google Scholar]
- P. Trouillas, J. Bergès, C. Houée-Levin, Toward understanding the protein oxidation processes:• OH addition on tyrosine, phenylalanine, or methionine?, International Journal of Quantum Chemistry 111(6) (2011) 1143–1151. [Google Scholar]
- M.e. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, G. Scalmani, V. Barone, G. Petersson, H. Nakatsuji, Gaussian 16, revision C. 01, Gaussian, Inc., Wallingford CT, 2016. [Google Scholar]
- C. Bannwarth, S. Ehlert, S. Grimme, GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions, Journal of chemical theory and computation 15(3) (2019) 1652–1671. [Google Scholar]
- S. Armakovic, S.J. Armakovic, Atomistica. online-web application for generating input files for ORCA molecular modelling package made with the Anvil platform, Molecular Simulation 49(1) (2023) 117–123. [Google Scholar]
- J.E. Bartmess, Thermodynamics of the electron and the proton, The Journal of Physical Chemistry 98(25) (1994) 6420–6424. [Google Scholar]
- J. Rimarcik, V. Lukes, E. Klein, M. Ilcin, Study of the solvent effect on the enthalpies of homolytic and heterolytic N-H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine, Journal of Molecular Structure: THEOCHEM 952(1-3) (2010) 25–30. [Google Scholar]
- Z. Markovic, J. Tosovic, D. Milenkovic, S. Markovic, Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents, Computational and Theoretical Chemistry 1077 (2016) 11–17. [Google Scholar]
- R. Dennington, T.A. Keith, J.M. Millam, GaussView, version 6.0. 16, Semichem Inc Shawnee Mission KS (2016). [Google Scholar]
- F. Weinhold, C. Landis, E. Glendening, What is NBO analysis and how is it useful?, International reviews in physical chemistry 35(3) (2016) 399–440. [Google Scholar]
- T. Lu, F. Chen, Multiwfn: A multifunctional wavefunction analyzer, Journal of computational chemistry 33(5) (2012) 580–592. [CrossRef] [PubMed] [Google Scholar]
- X. Zhu, C. Yang, L. Zhang, J. Li, Identification of novel dual inhibitors targeting XOR and URAT1 via multiple virtual screening methods, Journal of Molecular Structure 1256 (2022) 132567. [Google Scholar]
- K.D. Prasad, C. Ebenezer, R.V Solomon, E. Iyyappan, Deciphering the Structure-Property Relationship and Antioxidant Mechanisms of Trehalose-An In-silico Approach, Journal of Molecular Structure (2023) 135957. [Google Scholar]
- K. Saini, Y. Khan, S. Sharma, How effective are gliflozins as DPP-4 inhibitors? A computational study, Theoretical Foundations of Chemical Engineering 57(3) (2023) 403–410. [Google Scholar]
- H.A. Abuelizz, H.A. Taie, A.H. Bakheit, G.A. Mostafa, M. Marzouk, H. Rashid, R. Al-Salahi, Investigation of 4-hydrazinobenzoic acid derivatives for their antioxidant activity: In vitro screening and DFT study, ACS omega 6(47) (2021) 31993–32004. [Google Scholar]
- M. Elkolli, N. Chafai, S. Chafaa, I. Kadi, C. Bensouici, A. Hellal, New phosphinic and phosphonic acids: Synthesis, antidiabetic, anti-Alzheimer, antioxidant activity, DFT study and SARS-CoV-2 inhibition, Journal of Molecular Structure 1268 (2022) 133701. [Google Scholar]
- K.N. Houk, Frontier molecular orbital theory of cycloaddition reactions, Accounts of Chemical Research 8(11) (1975) 361–369. [Google Scholar]
- B. Eberle, O. Hübner, A. Ziesak, E. Kaifer, H.J. Himmel, What makes a strong organic electron donor (or acceptor)?, Chemistry-A European Journal 21(23) (2015) 8578–8590. [Google Scholar]
- Y.-Z. Zheng, G. Deng, Q. Liang, D.-F. Chen, R. Guo, R.-C. Lai, Antioxidant activity of quercetin and its glucosides from propolis: A theoretical study, Scientific reports 7(1) (2017) 7543. [Google Scholar]
- A.E. Reed, L.A. Curtiss, F. Weinhold, Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint, Chemical Reviews 88(6) (1988) 899–926. [Google Scholar]
- V.K. Rajan, K. Muraleedharan, A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid, Food Chemistry 220 (2017) 93–99. [Google Scholar]
- J.I. Rodriguez, P.W. Ayers, A.W. Götz, F.d.L. Castillo-Alvarado, Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies, The Journal of chemical physics 131(2) (2009). [Google Scholar]
- K. Srivastava, S. Srivastava, M. TanweerAlam, Theoretical studies on the site reactivity of picric acid, Int. J. Innov. Appl. Res. 2 (2014) 19–34. [Google Scholar]
- H. Ahmed, H.M. Abduljalil, A. Hashim, Novel studies on spectroscopic, optical and electronic properties of (PVA-TiO2/SiC) nanocomposites for biological and optoelectronics applications, Advanced Science, Engineering and Medicine 11(6) (2019) 554–564. [Google Scholar]
- D. Markovic, Vladimir P. Petrovic, Marko N. Zivanovic, Dusica Simijonovic, Jelena Dorovic, Zorica D. Petrovic & Snezana, Chem. Pap 71 (2016) 2075–2083. [Google Scholar]
- J.C. Ngo Nyobe, L.G. Eyia Andiga, D.B. Mama, B. Ateba Amana, J. Zobo Mfomo, T. Flavien Aristide Alfred, J.C. Ndom, A DFT analysis on antioxidant and antiradical activities from anthraquinones isolated from the Cameroonian flora, Journal of Chemistry 2019 (2019) 1–13. [Google Scholar]
- R.F. Bader, A quantum theory of molecular structure and its applications, Chemical Reviews 91(5) (1991) 893–928. [Google Scholar]
- R.F. Bader, Atoms in molecules, Accounts of chemical research 18(1) (1985) 9–15. [Google Scholar]
- P. Popelier, Characterization of a dihydrogen bond on the basis of the electron density, The Journal of Physical Chemistry A 102(10) (1998) 1873–1878. [Google Scholar]
- U. Koch, P.L. Popelier, Characterization of CHO hydrogen bonds on the basis of the charge density, The Journal of Physical Chemistry 99(24) (1995) 9747–9754. [Google Scholar]
- I. Rozas, I. Alkorta, J. Elguero, Behavior of ylides containing N, O, and C atoms as hydrogen bond acceptors, Journal of the American Chemical Society 122(45) (2000) 11154–11161. [CrossRef] [Google Scholar]
- N.T.D.D.T. NM, P. Nam, RSC Adv. 2016; 6: 30824–30834. doi: 10.1039.C6RA02683D.[CrossRef][Google Scholar]. [Google Scholar]
- S. Purup, E. Larsen, L.P. Christensen, Differential effects of falcarinol and related aliphatic C17-polyacetylenes on intestinal cell proliferation, Journal of agricultural and food chemistry 57(18) (2009) 8290–8296. [Google Scholar]
- H.-J. Kim, F. Chen, X. Wang, H.Y. Chung, Z. Jin, Evaluation of antioxidant activity of vetiver (Vetiveria zizanioides L.) oil and identification of its antioxidant constituents, Journal of agricultural and food chemistry 53(20) (2005) 7691–7695. [Google Scholar]
- R.A. Gaussian 09, 1, MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb Jr, Cheeseman, G. Scalmani, V. Barone, B. Mennucci, GA Petersson et al., gaussian, Inc., Wallingford CT 121 (2009) 150–166. [Google Scholar]
- A.J. Javan, M.J. Javan, Z.A. Tehrani, Theoretical investigation on antioxidant activity of bromophenols from the marine red alga Rhodomela confervoides: H-atom vs electron transfer mechanism, Journal of agricultural and food chemistry 61(7) (2013) 1534–1541. [Google Scholar]
- M. Musialik, G. Litwinienko, Scavenging of dpph• radicals by vitamin E is accelerated by its partial ionization: the role of sequential proton loss electron transfer, Organic Letters 7(22) (2005) 4951–4954. [Google Scholar]
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