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Journals / Turkish Computational and Theoretical Chemistry / 2026 / Volume: 10 Issue: 3

In Silico Investigation of Chemical Derivatives Against B-DNA (1BNA): Molecular Docking, Chemical Hardness and Reactivity Analysis

Kağan Girgin(SIVAS CUMHURIYET UNIVERSITY)0009-0007-0493-4889
Kübra Nur Menekşe(SIVAS CUMHURIYET UNIVERSITY)0009-0001-3402-4735
Gamze Tüzün(SIVAS CUMHURIYET UNIVERSITY)0000-0002-5876-2046
Burak Tüzün(SİVAS CUMHURİYET ÜNİVERSİTESİ, SİVAS TEKNİK BİLİMLER MESLEK YÜKSEKOKULU)0000-0002-0420-2043
Pages
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Publication Date
2026-09-29
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

This study contributes a comparative theoretical perspective for the relationship between small chemical derivatives of some compounds and DNA structures, and demonstrates that chemical hardness and electronic descriptors predict DNA binding behavior.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:We performed extensive in silico studies using molecular docking methods and density functional theory (DFT) to study structurally diverse small chemical derivatives binding and interacting on the B-DNA dodecamer (1BNA) target.
📊
Key Findings & Data:It was observed that small polar compounds and heteroatom-containing derivatives showed better affinity for binding to the 1BNA structure due to favorable electrostatic interactions and the hydrogen bonding contributions.
💡
Conclusion & Impact:This study contributes a comparative theoretical perspective for the relationship between small chemical derivatives of some compounds and DNA structures, and demonstrates that chemical hardness and electronic descriptors predict DNA binding behavior.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:chemical hardness · Gaussian software · DNA binding

Abstract

We performed extensive in silico studies using molecular docking methods and density functional theory (DFT) to study structurally diverse small chemical derivatives binding and interacting on the B-DNA dodecamer (1BNA) target. Chemically different molecules such as alcohols, amines, halogenated compounds, silane derivatives, hydrocarbons and heteroatom containing species, were examined for their affinity as well as their interactions to the DNA framework. Molecular docking calculations using Glide scoring functions were applied along with the binding energies and Glide scores, Coulombic interactions as well as van der Waals contributions to ligand efficiency. It was observed that small polar compounds and heteroatom-containing derivatives showed better affinity for binding to the 1BNA structure due to favorable electrostatic interactions and the hydrogen bonding contributions. In contrast nonpolar hydrocarbon derivatives exhibited weaker affinities, which also suggested that they were not well-fit for the polar DNA-binding environment. Conceptual DFT descriptors such as HOMO–LUMO energies, energy gap (ΔE), chemical hardness (η), softness (σ), electronegativity (χ), and electrophilicity index (ω) based on docking analysis were then used to assess the reactivity and stability of the investigated derivatives. The chemical hardness analysis of the extracted compounds revealed that molecules having lower hardness and smaller HOMO–LUMO gaps showed greater tendency to interact between the organic molecule & DNA structure, indicating improved electron transfer capability and higher chemical reactivity. On the contrary, those having highly rigid and chemically hard molecules showed weak binding interactions. The docking and chemical hardness analysis indicated a correlation between electronic properties and binding affinity toward B-DNA. This study contributes a comparative theoretical perspective for the relationship between small chemical derivatives of some compounds and DNA structures, and demonstrates that chemical hardness and electronic descriptors predict DNA binding behavior.

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Cite This Article

Girgin, K., Menekşe, K. N., Tüzün, G., Tüzün, B. (2026). In Silico Investigation of Chemical Derivatives Against B-DNA (1BNA): Molecular Docking, Chemical Hardness and Reactivity Analysis. Turkish Computational and Theoretical Chemistry, Volume: 10 Issue: 3. https://ajindex.com/articles/1554731

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References (69)

  1. T.A. Larsen, M.L. Kopka, & R.E. Dickerson, Crystal structure analysis of the B-DNA dodecamer CGTGAATTCACG. Biochemistry, 30(18) (1991) 4443-4449.
  2. H.R. Drew, R.M. Wing, T. Takano, C. Broka, S. Tanaka, K. Itakura, R.E. & Dickerson, Structure of a B-DNA dodecamer: conformation and dynamics. Proceedings of the National Academy of Sciences, 78(4) (1981) 2179-2183.
  3. A.H.J. Wang, &M.K. Teng Molecular recognition of DNA minor groove binding drugs. In Crystallographic and modeling methods in molecular design (1990) 123-150, New York, NY: Springer New York.
  4. M. Sriram, G.A.Van Der Marel, H.L. Roelen, J.H. Van Boom, &A.H. Wang. Conformation of B‐DNA containing O6‐ethyl‐G‐C base pairs stabilized by minor groove binding drugs: molecular structure of d (CGC [e6G] AATTCGCG complexed with Hoechst 33258 or Hoechst 33342. The EMBO Journal, 11(1) (1992) 225-232.
  5. J.Sheng, J.Gan, &Z. Huang, Structure‐based DNA‐targeting strategies with small molecule ligands for drug discovery. Medicinal research reviews, 33(5) (2013) 1119-1173.
  6. B.Tüzün, &C. Kaya, Investigation of DNA–RNA molecules for the efficiency and activity of corrosion inhibition by DFT and molecular docking. Journal of Bio-and Tribo-Corrosion, 4(4) (2018) 69.
  7. H.Bouria, H.Alliouche, A.Mermer, Y.Sirin, B.Tüzün, R. Bensegueni,. &A. Belfaitah, Quinoline-imidazo [1, 2-a] pyridine conjugates as potential antioxidant agents: Synthesis, experimental and theoretical approaches. Journal of Molecular Structure, 1360 (2026) 145622.
  8. M.Benabbes, A E M A.Allah,O. Ziraoui,R. El-Mernissi, M.K.El Baria, A.Ait Benlabchir,. &J. Lamsaouri, Design, Synthesis, Bioactivity, DFT, and Molecular Docking of 4-Aminoantipyrine Analogs as Potential Analgesic and anti-inflammatory Agents. Computational Biology and Chemistry, (2026) 109047.
  9. H.R.Drew, R.M.Wing, T.Takano, C.Broka, S.Tanaka, K.Itakura, &R.E. Dickerson, Structure of a B-DNA dodecamer: conformation and dynamics. Proceedings of the National Academy of Sciences, 78(4) (1981) 2179-2183.
  10. R.Dennington, T.A.Keith, &J.M. Millam. (2016).GaussView 6.0. 16. Semichem Inc.: Shawnee Mission, KS, USA.
  11. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.R. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, (2009) Gaussian 09, revision D.01. Gaussian Inc, Wallingford
  12. A.D.Becke, Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction. The Journal of chemical physics, 96(3) (1992) 2155-2160.
  13. D.Vautherin, &D.T. Brink. Hartree-Fock calculations with Skyrme's interaction. I. Spherical nuclei. Physical Review C, 5(3) (1972) 626.
  14. E.G.Hohenstein, ST.Chill, &C.D. Sherrill, Assessment of the performance of the M05− 2X and M06− 2X exchange-correlation functionals for noncovalent interactions in biomolecules. Journal of Chemical Theory and Computation, 4(12) (2008) 1996-2000.
  15. H.Aybek, M.Kırıcı, K.Koc, B.Tüzün, R.Gündoğdu, &M.K. Erdoğan, Synergistic Antitumor Effects of Paclitaxel Combined with PDE5 Inhibitor Avanafil on Glioma U373 Cells. Korean Journal of Chemical Engineering, (2026) 1-22.
  16. M.Benabbes, A.E.M.A.Allah, O.Ziraoui, A.Poustforoosh, O.El-Guourrami, M.Akhezanne,. &J. Lamsaouri. Design, Synthesis, and Biological Evaluation of Pyrazole-Based Schiff Bases as Dual α-Amylase and α-Glucosidase Inhibitors with Antioxidant Potential. Journal of Molecular Structure, (2026) 145927.
  17. R.G.Pearson, Hard and soft acids and bases. Journal of the American Chemical society, 85(22) (1963) 3533-3539.
  18. S.Kaya, &M.V. Putz, Atoms-in-molecules’ faces of chemical hardness by conceptual density functional theory. Molecules, 27(24) (2022) 8825.
  19. M.K.Harbola,P.K. Chattaraj, &R.G. Parr, Aspects of the softness and hardness concepts of density‐functional theory. Israel journal of chemistry, 31(4) (1991) 395-402.
  20. M.Torrent-Sucarrat, &P. Geerlings, Analogies and differences between two ways to evaluate the global hardness. The Journal of chemical physics, (2006) 125(24).
  21. S.Noorizadeh, &H. Parsa, Evaluation of absolute hardness: a new approach. The Journal of Physical Chemistry A, 117(5) (2013) 939-946.
  22. S.Kaya, Conceptual density functional theory–based applications in extraction studies. In Green analytical chemistry (2025) (pp. 43-58). Elsevier.
  23. S.A.Blair, &A.J. Thakkar. How often is the minimum polarizability principle violated?. Chemical Physics Letters, 556(2013) 346-349.
  24. S.Kaya, &N. Tutar, Group Fukui potential as a measure of the molecular polarizability. Computational and Theoretical Chemistry, (2025) 115515.
  25. Generalized Lorentz-Lorenz formulas for microstructured materials A.Thakur, S.Kaya, &A. Kumar, Recent trends in the characterization and application progress of nano-modified coatings in corrosion mitigation of metals and alloys. Applied Sciences, 13(2) (2023) 730.
  26. Schrödinger Release 2022-4: Maestro, Schrödinger, LLC, New York, NY, 2022.
  27. Schrödinger Release 2022-4: Protein Preparation Wizard; Epik, Schrödinger, LLC, New York, NY, 2022; Impact, Schrödinger, LLC, New York, NY; Prime, Schrödinger, LLC, New York, NY, 2022
  28. Schrödinger Release 2022-4: LigPrep, Schrödinger, LLC, New York, NY, 2022.
  29. I.Shahzadi, A.F.Zahoor, B.Tüzün, A.Mansha, M.N.Anjum, A.Rasul,. &M. Mojzych, Repositioning of acefylline as anti-cancer drug: Synthesis, anticancer and computational studies of azomethines derived from acefylline tethered 4-amino-3-mercapto-1, 2, 4-triazole. Plos one, 17(12) (2022) e0278027.
  30. M.El Faydy, L.Lakhrissi, N.Dahaieh, K.Ounine, B.Tüzün, N.Chahboun,. &A. Zarrouk, Synthesis, Biological Properties, and Molecular Docking Study of Novel 1, 2, 3-Triazole-8-quinolinol Hybrids. ACS omega, 9(2024) 23, 25395–25409.
  31. A.M.Elshamsy, M.Mustafa, A.Nocentini, M.L.Massardi, T.F.Ali, S.M.Rabea,. &H. Hashem, Design, synthesis, and in vitro anticancer evaluation of thiazole-based chalcones linked to sulfanilamide as tumor-associated carbonic anhydrase IX and XII inhibitors. Journal of Medicinal Chemistry, 68(14) (2025) 15151-15164.
  32. Schrödinger Release 2022-4: QikProp, Schrödinger, LLC, New York, NY, 2022.
  33. A.K.Dağ, A.Köse, G.Tüzün, &K. Sayın, A Schiff base and triazolophthalazine derivatives of hydralazine: Crystal structures, DNA binding properties and DFT studies. Journal of Molecular Structure, (2025) 144532.
  34. F.Alizadeh, A.Huseynzada, A.Israyilova, G.Tüzün, K.Sayin, E.Gasimov,. &C. Lquave, Synthesis, Structural Characterization, and Biological Evaluation of a Cinnamaldehyde–Azomethine Hybrids: In Vitro and In Silico Approaches. Journal of Molecular Structure, (2025) 143707.
  35. K.Yuriy, G.Tüzün, P.Volodymyr, F.A.Köse, O.Myroslava, Ş.Yıldırım,. &P. Maryna, Cytotoxic potential of novel triazole-based hybrids: Design, synthesis, in silico evaluation, and in vitro assessment against cancer cell lines. Bioorganic Chemistry, (2025) 108749.
  36. G.Tüzün, &K. Sayin, Investigation Of Structural Properties Of Ferrocene-Derived Chalcone Compounds. Turkish Computational and Theoretical Chemistry, 9(2) (2025) 125-136.
  37. K.Prabha, S.Rajendran, G.Tüzün, K.Saravana Mani, &K. Sayin, CuI/PPA‐Catalyzed Synthesis of Novel Sulfur‐Containing Quinoline Isosteres: In Silico and DFT Analyses. Heteroatom Chemistry, 2025(1) (2025) 9933732.
  38. G.Tüzün,K. Sayin, &B. Tüzün, Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches. Turkish Computational and Theoretical Chemistry, 9(5) (2025) 62-76.
  39. K.Ganbarov, A.Huseynzada, G.Binate, K.Sayin, N.Sadikhova,V. Ismailov,. &A.A.K. Algherbawi, Biological and in silico studies of methyl 2-(2-methoxy-2-oxoethyl)-4-methylfuran-3-carboxylate as a promising antimicrobial agent. Acta Scientiarum. Technology, 47(2025) e70564.
  40. K.Prabha,S. Rajendran, B.M.Gnanamangai, K.Sayin, K.R.Prasad, &G. Tüzün, Synthesis of novel isostere analogues of naphthyridines using CuI catalyst: DFT computations (FMO, MEP), molecular docking and ADME analysis. Tetrahedron, 168(2024) 134323.
  41. S.Karimi, M.Rezaeivala, M.Mokhtare, G.Tuzun, &K. Sayin, Improved carbon steel corrosion characteristics in static and hydrodynamic HCl media by two novel N2O2 ligands: experimental and theoretical studies. Journal of the Taiwan Institute of Chemical Engineers, 147(2023) 104937.
  42. A.Huseynzada, M.Mori, F.Meneghetti, A.Israyilova, G.Tuzun, K.Sayin,. &V. Abbasov, Synthesis, crystal structure, Hirshfeld surface, computational and antibacterial studies of a 9-phenanthrenecarboxaldehyde-based thiodihydropyrimidine derivative. Journal of Molecular Structure, 1267(2022) 133571.
  43. S.Kaya, H.Lgaz, A.Thakkur, A.Kumar, D.Özbakır Işın, N.Karakuş, &S. Ben Ahmed. Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation. Molecular Simulation, 49(17) (2023) 1632-1646.
  44. S.Kaya, &C. Kaya, A new equation for calculation of chemical hardness of groups and molecules. Molecular Physics, 113(11) (2015) 1311-1319.
  45. R.Razavi, S.Kaya, M.Zahedifar, &S.A. Ahmadi, Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces. Scientific Reports, 11(1) (2021) 12223.
  46. S.Kaya, P.K.Chattaraj, &G. Serdaroğlu, Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles. Polyhedron, 202(2021) 115207.
  47. S.Kaya, D.Ö.Işın, &N. Karakuş. Kaya's composite descriptor and Maximum Composite Hardness Rule for chemical reactions. Journal of the Indian Chemical Society, 99(3) (2022) 100364.
  48. S.Çiçek, Y.B.Korkmaz, B.Tüzün, S.Işık, Y.Özoğul, &F. Özoğul, Characterization and in silico and in vivo insecticidal effects of marjoram essential oil and its nanoemulsion on Tribolium castaneum and Oryzaephilus surinamensis. Journal of Stored Products Research, 117(2026) 103028.
  49. Guliyeva, E. A. A., Medjidov, A. A., Ismayilov, R. H., Nikolaevich, K. V., Öksüz, S. H., Sadeghian, N.,. & Rajabali, A. I. (2026). Synthesis, structural characterization and cholinesterase and α-glycosidase inhibition of heterometallic co–Ni/Zn/Fe maleate complexes. Polyhedron, 118138.
  50. D.Ülger Özbek, &G. Tüzün, Anticancer and tissue engineering applications of polyester polymers: A critical mini-review. Nano Micro Biosystems, 4(1) (2025) 34-40.
  51. Hançer, A., Güçlü, G., Kayır, Ö., Kapancık, S., Uçar, E., & Tüzün, B. (2026). Antioxidant and Anticancer Potentials of Apple Peel and Fruit Extracts: A Combined Docking and Chemical Composition Study. Current Issues in Molecular Biology, 48(4), 343.
  52. Çetinkaya, S., Baş, A., Çelik, M. S., Çetinkaya, H. F., & Tüzün, B. (2025). Metagenomic analysis’ rhizomicrobiome’Prunus mahaleb based on 16S RNA gene sequencing on the Illumina MiSeq. Turkish Computational and Theoretical Chemistry, 9(4), 124-131.
  53. Cicek, S., TÜZÜN, B., KORKMAZ, Y. B., IŞIK, S., Esatbeyoglu, T., & ÖZOĞUL, F. (2025). Nanoemulsions of sage tea and cumin essential oils against Tribolium castaneum: In vivo and in silico insights. Industrial Crops and Products, 237, 122249.
  54. Bibi, A., Alam, A., Shah, T. A., Tüzün, B., Ahmad, I., Ayaz, M.,. & Ahmad, M. (2025). Synthesis of α-Naphthalene Acetic Acid Derived Bis-Schiff Bases: In Vitro Cholinesterase Inhibition, Molecular Docking, Dynamics Simulations, Kinetics, and DFT Analysis. Polycyclic Aromatic Compounds, 45(10), 2087-2111.
  55. Hamdi, A., Daoudi, W., Tüzün, B., Back, F., Naguib, I. A., Alqarni, M.,. & Ahari, M. H. (2025). Synthesis and characterization of new Schiff base derivatives an imidazopyridine motif, followed by theoretical DFT and molecular docking studies. Journal of Molecular Structure, 144870.
  56. Acar Cevik, U., Ünver, H., Bostancı, H. E., Tüzün, B., Gedik, N. İ., & Kocyigit, Ü. M. (2025). New hydrazone derivatives: synthesis, characterization, carbonic anhydrase I-II enzyme inhibition, anticancer activity and in silico studies. Zeitschrift für Naturforschung C, 80(11-12), 705-718.
  57. H.Bouria, H.Alliouche, A.Mermer, Y.Sirin, B.Tüzün, R. Bensegueni,. &A. Belfaitah, Quinoline-imidazo [1, 2-a] pyridine conjugates as potential antioxidant agents: Synthesis, experimental and theoretical approaches. Journal of Molecular Structure, 1360 (2026) 145622.
  58. M.Benabbes, A E M A.Allah,O. Ziraoui,R. El-Mernissi, M.K.El Baria, A.Ait Benlabchir,. &J. Lamsaouri, Design, Synthesis, Bioactivity, DFT, and Molecular Docking of 4-Aminoantipyrine Analogs as Potential Analgesic and anti-inflammatory Agents. Computational Biology and Chemistry, (2026) 109047.
  59. M.Benabbes, A.E.M.A.Allah, O.Ziraoui, A.Poustforoosh, O.El-Guourrami, M.Akhezanne,. &J. Lamsaouri. Design, Synthesis, and Biological Evaluation of Pyrazole-Based Schiff Bases as Dual α-Amylase and α-Glucosidase Inhibitors with Antioxidant Potential. Journal of Molecular Structure, (2026) 145927.
  60. I.Shahzadi, A.F.Zahoor, B.Tüzün, A.Mansha, M.N.Anjum, A.Rasul,. &M. Mojzych, Repositioning of acefylline as anti-cancer drug: Synthesis, anticancer and computational studies of azomethines derived from acefylline tethered 4-amino-3-mercapto-1, 2, 4-triazole. Plos one, 17(12) (2022) e0278027.
  61. M.El Faydy, L.Lakhrissi, N.Dahaieh, K.Ounine, B.Tüzün, N.Chahboun,. &A. Zarrouk, Synthesis, Biological Properties, and Molecular Docking Study of Novel 1, 2, 3-Triazole-8-quinolinol Hybrids. ACS omega, 9(2024) 23, 25395–25409.
  62. A.M.Elshamsy, M.Mustafa, A.Nocentini, M.L.Massardi, T.F.Ali, S.M.Rabea,. &H. Hashem, Design, synthesis, and in vitro anticancer evaluation of thiazole-based chalcones linked to sulfanilamide as tumor-associated carbonic anhydrase IX and XII inhibitors. Journal of Medicinal Chemistry, 68(14) (2025) 15151-15164.
  63. F.Alizadeh, A.Huseynzada, A.Israyilova, G.Tüzün, K.Sayin, E.Gasimov,. &C. Lquave, Synthesis, Structural Characterization, and Biological Evaluation of a Cinnamaldehyde–Azomethine Hybrids: In Vitro and In Silico Approaches. Journal of Molecular Structure, (2025) 143707.
  64. K.Yuriy, G.Tüzün, P.Volodymyr, F.A.Köse, O.Myroslava, Ş.Yıldırım,. &P. Maryna, Cytotoxic potential of novel triazole-based hybrids: Design, synthesis, in silico evaluation, and in vitro assessment against cancer cell lines. Bioorganic Chemistry, (2025) 108749.
  65. K.Ganbarov, A.Huseynzada, G.Binate, K.Sayin, N.Sadikhova,V. Ismailov,. &A.A.K. Algherbawi, Biological and in silico studies of methyl 2-(2-methoxy-2-oxoethyl)-4-methylfuran-3-carboxylate as a promising antimicrobial agent. Acta Scientiarum. Technology, 47(2025) e70564.
  66. A.Huseynzada, M.Mori, F.Meneghetti, A.Israyilova, G.Tuzun, K.Sayin,. &V. Abbasov, Synthesis, crystal structure, Hirshfeld surface, computational and antibacterial studies of a 9-phenanthrenecarboxaldehyde-based thiodihydropyrimidine derivative. Journal of Molecular Structure, 1267(2022) 133571.
  67. Guliyeva, E. A. A., Medjidov, A. A., Ismayilov, R. H., Nikolaevich, K. V., Öksüz, S. H., Sadeghian, N.,. & Rajabali, A. I. (2026). Synthesis, structural characterization and cholinesterase and α-glycosidase inhibition of heterometallic co–Ni/Zn/Fe maleate complexes. Polyhedron, 118138.
  68. Bibi, A., Alam, A., Shah, T. A., Tüzün, B., Ahmad, I., Ayaz, M.,. & Ahmad, M. (2025). Synthesis of α-Naphthalene Acetic Acid Derived Bis-Schiff Bases: In Vitro Cholinesterase Inhibition, Molecular Docking, Dynamics Simulations, Kinetics, and DFT Analysis. Polycyclic Aromatic Compounds, 45(10), 2087-2111.
  69. Hamdi, A., Daoudi, W., Tüzün, B., Back, F., Naguib, I. A., Alqarni, M.,. & Ahari, M. H. (2025). Synthesis and characterization of new Schiff base derivatives an imidazopyridine motif, followed by theoretical DFT and molecular docking studies. Journal of Molecular Structure, 144870.