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Theoretical Investigation about Inhibition Performance of Acyclovir (ACV) Molecule on Corrosion of Fe (1 1 0) Surface in Acidic Medium: DFT, MC, Toxicity and Solubility Analyses

Year 2025, Volume: 46 Issue: 2, 225 - 232, 30.06.2025

Dilara Özbakır Işın , Savaş Kaya

https://doi.org/10.17776/csj.1603661

Abstract

In the present paper, mechanistic insights for the corrosion inhibition efficiency of a drug, namely 2-amino-9-[(2-hydroxyethoxy) methyl]-6,9-dihydro-1H-purin-6-one (Acyclovir) for Fe (1 1 0) surface in acidic medium are reported by means of Density Functional Theory and Molecular Dynamic Simulation calculations. Intercalarily, some useful information about toxicity and solubility of the mentioned chemical system is presented. For Acyclovir, many popular global and local reactivity descriptors of Conceptual DFT were calculated for the studied molecule, and how these parameters affect the inhibition efficiency of the molecule was discussed in detail. The calculations of the parameters were done via B3lyp/SVP, CAM-B3lyp/TZVP and ωB97XD/Def2-TZVP calculation level in both gas phase and aqueous media. Adsorption behaviors of the mentioned molecule on Fe (1 1 0) surface was checked with the help of Monte Carlo (MC) simulation approach. The results of both DFT and MC approaches are in good agreement with the experimental results reported previously in the literature. Also, the reactivity of the molecule was evaluated in terms of well-known electronic structure principles such as Maximum Hardness and Minimum Electrophilicity Principles. In terms of toxicity, the ACV molecule having log IGC50 value of 0.91 mmol/L exhibits good solubility and the highly negative calculated adsorption energy value for the interaction between Fe (1 1 0) surface and ACV implies the good inhibition performance of this molecule

Keywords

Acyclovir DFT MDS Corrosion Toxicity

References

  • [1] Kadhim A., Betti N., Al-Bahrani H. A., Al-Ghezi M. K. S., Gaaz T., Kadhum A. H., Alamiery A., A mini review on corrosion, inhibitors and mechanism types of mild steel inhibition in an acidic environment, International Journal of Corrosion and Scale Inhibition, 10(3) (2021) 861-884.
  • [2] Kumar H., Yadav V., Saha S. K., Kang N., Adsorption and inhibition mechanism of efficient and environment friendly corrosion inhibitor for mild steel: Experimental and theoretical study, Journal of Molecular Liquids ,338 (2021) 116634.
  • [3] Ansari K. R., Quraishi M. A., Singh A., Schiff’s base of pyridyl substituted triazoles as new and effective corrosion inhibitors for mild steel in hydrochloric acid solution, Corros. Sci., 79 (2014) 5-15.
  • [4] Verma C., Quraishi M. A., Recent developments in sustainable corrosion inhibitors: design, performance and industrial scale applications, Mater. Adv., 2(12) (2021) 3806-3850.
  • [5] Chauhan D. S., Verma C., Quraishi M. A., Molecular structural aspects of organic corrosion inhibitors: Experimental and computational insights, J. Mol. Struct., 1227 (2021) 129374.
  • [6] Guo L., Obot I. B., Zheng X., Shen X., Qiang Y., Kaya S., Kaya C., Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms, Applied surface science, 406 (2017) 301-306.
  • [7] Matić J., Stanisavljevic G., Kovačević M., 6-Morpholino-and 6-amino-9-sulfonylpurine derivatives, Synthesis, computational analysis, and biological activity, Nucleosides Nucleotides Nucleic Acids, 40(4) (2021) 470-503.
  • [8] Jiang Z., Li Y., Zhang Q., Hou B., Xiong W., Liu H., Zhang, G., Purine derivatives as high efficient eco-friendly inhibitors for the corrosion of mild steel in acidic medium: Experimental and theoretical calculations, Journal of Molecular Liquids, 323 (2021) 114809.
  • [9] Verma C., Quraishi M. A., Verma P., Electrochemical studies of 2-amino-1, 9-dihydro-9-((2-hydroxyethoxy) methyl)-6H-purin-6-one as green corrosion inhibitor for mild steel in 1.0 M hydrochloric acid solution, Int. J. Electrochem. Sci., 8(5) (2013) 7401-7413.
  • [10] Abdallah M., Fawzy A., Al Bahir A., The effect of expired acyclovir and omeprazole drugs on the inhibition of Sabic iron corrosion in HCl solution, Int. J. Electrochem. Sci., 15(5) (2020) 4739-4753.
  • [11] Kaya S., Lgaz H., Thakkur A., Kumar A., Özbakır Işın D., Karakuş N., Ben Ahmed S., Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation, Molecular Simulation, 49(17) (2023) 1632-1646.
  • [12] Jiang Z., Li Y., Zhang Q., Hou B., Xiong W., Liu H., Zhang G., Purine derivatives as high efficient eco-friendly inhibitors for the corrosion of mild steel in acidic medium: Experimental and theoretical calculations, Journal of Molecular Liquids, 323 (2021) 114809.
  • [13] Aktas A. B., Dastan T., Gorgun S., Gunlu A., Ercan E., Katin K. P., Kaya S., IR spectra simulations by anharmonic DFT and CDFT-saturated and unsaturated fatty acids of Siberian sturgeon (Acipenser baerii Brandt, 1869), Journal of Food Composition and Analysis, 136 (2024) 106776.
  • [14] Kaya Y., Erçağ A., Serdaroğlu G., Kaya S., Grillo I. B., Rocha G. B., Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives, Journal of Molecular Structure, 1244 (2021) 131224.
  • [15] Parr R. G., Szentpály L. V., Liu S., Electrophilicity index. Journal of the American Chemical Society, 121 (1999) 1922-1924.
  • [16] von Szentpály L., Kaya S., Karakuş N., Why and when is electrophilicity minimized? New theorems and guiding rules. The Journal of Physical Chemistry A, 124(51) (2020) 10897-10908.
  • [17] Chattaraj P. K., Chakraborty A., Giri S., Net electrophilicity. The Journal of Physical Chemistry A, 113 (2009) 10068-10074.
  • [18] Koopmans, T. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms. Physica, 1(1-6) (1934) 104-113. Contreras, R. R., Fuentealba, P., Galván, M., & Pérez, P. A direct evaluation of regional Fukui functions in molecules. Chemical Physics Letters, 304(5-6) (1999) 405-413.
  • [19] Verma, C., Lgaz, H., Verma, D. K., Ebenso, E. E., Bahadur, I. and Quraishi, M. A. Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: a review. Journal of Molecular Liquids, 260 (2018) 99-120.
  • [20] Leeson P. D., Springthorpe B., The influence of drug-like concepts on decision-making in medicinal chemistry, Nat. Rev. Drug Discov., 6(11) (2007) 881-890.
  • [21] Islam N., Kaya S., Conceptual Density Functional Theory and its Application in the Chemical Domain, CRC Press, 2018.
  • [22] Kaya, S., Kaya, C., A new equation for calculation of chemical hardness of groups and molecules, Molecular Physics, 113(11) (2015) 1311-1319.
  • [23] Kaya S., Kaya C., A simple method for the calculation of lattice energies of inorganic ionic crystals based on the chemical hardness, Inorganic Chemistry, 54(17) (2015) 8207-8213.
  • [24] Chattaraj P. K., Sengupta S., Popular electronic structure principles in a dynamical context, The Journal of Physical Chemistry, 100(40) (1996) 16126-16130.
  • [25] Gázquez J. L., Cedillo A., Vela A., Electrodonating and electroaccepting powers, The Journal of Physical Chemistry A, 111 (2007) 1966-1970.
  • [26] Saraswat V., Yadav M., Obot I. B., Investigations on eco-friendly corrosion inhibitors for mild steel in acid environment: Electrochemical, DFT and Monte Carlo Simulation approach, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 599 (2020) 124881.
  • [27] Madkour L. H., Kaya S., Obot I. B., Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process, Journal of Molecular Liquids, 260 (2018) 351-374.
  • [28] Anadebe V.C., Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation, Computational and Theoretical Chemistry, 1238 (2024) 114702.

Asiklovir (ACV) Molekülünün Asidik Ortamda Fe (1 1 0) Yüzeyinin Korozyonuna Karşı İnhibisyon Performansı Hakkında Teorik Araştırma: DFT, MC, Toksisite ve Çözünürlük Analizleri

Year 2025, Volume: 46 Issue: 2, 225 - 232, 30.06.2025

Dilara Özbakır Işın , Savaş Kaya

https://doi.org/10.17776/csj.1603661

Abstract

Bu makalede, 2-amino-9-[(2- hidroksietoksi) metil]-6,9-dihidro-1H-purin-6-on (Asiklovir) adlı bir ilacın asidik ortamda Fe (1 1 0) yüzeyindeki korozyon inhibisyon etkinliğine ilişkin mekaniksel içgörüler Yoğunluk Fonksiyonel Teorisi ve Moleküler Dinamik Simülasyon hesaplamaları yoluyla rapor edilmiştir. Buna ek olarak, belirtilen kimyasal sistemin toksisitesi ve çözünürlüğü hakkında bazı yararlı bilgiler sunulmuştur. Asiklovir için, incelenen molekül için Kavramsal DFT'nin birçok popüler küresel ve yerel reaktivite tanımlayıcısı hesaplanmış ve bu parametrelerin molekülün inhibisyon etkinliğini nasıl etkilediği ayrıntılı olarak tartışılmıştır. Parametrelerin hesaplamaları hem gaz fazında hem de sulu ortamda B3lyp/SVP, CAM-B3lyp/TZVP ve ωB97XD/Def2-TZVP hesaplama seviyeleri aracılığıyla yapılmıştır. Söz konusu molekülün Fe (1 1 0) yüzeyindeki adsorpsiyon davranışları Monte Carlo (MC) simülasyon yaklaşımı yardımıyla kontrol edildi. Hem DFT hem de MC yaklaşımlarının sonuçları literatürde daha önce bildirilen deneysel sonuçlarla iyi bir uyum içindedir. Ayrıca molekülün reaktivitesi Maksimum Sertlik ve Minimum Elektrofilisite Prensipleri gibi iyi bilinen elektronik yapı prensipleri açısından değerlendirildi.

Keywords

Asiklovir DFT MDS Kimyasal Reaktivite Prensipleri Fe (1 1 0) Korozyon Toksisite

References

  • [1] Kadhim A., Betti N., Al-Bahrani H. A., Al-Ghezi M. K. S., Gaaz T., Kadhum A. H., Alamiery A., A mini review on corrosion, inhibitors and mechanism types of mild steel inhibition in an acidic environment, International Journal of Corrosion and Scale Inhibition, 10(3) (2021) 861-884.
  • [2] Kumar H., Yadav V., Saha S. K., Kang N., Adsorption and inhibition mechanism of efficient and environment friendly corrosion inhibitor for mild steel: Experimental and theoretical study, Journal of Molecular Liquids ,338 (2021) 116634.
  • [3] Ansari K. R., Quraishi M. A., Singh A., Schiff’s base of pyridyl substituted triazoles as new and effective corrosion inhibitors for mild steel in hydrochloric acid solution, Corros. Sci., 79 (2014) 5-15.
  • [4] Verma C., Quraishi M. A., Recent developments in sustainable corrosion inhibitors: design, performance and industrial scale applications, Mater. Adv., 2(12) (2021) 3806-3850.
  • [5] Chauhan D. S., Verma C., Quraishi M. A., Molecular structural aspects of organic corrosion inhibitors: Experimental and computational insights, J. Mol. Struct., 1227 (2021) 129374.
  • [6] Guo L., Obot I. B., Zheng X., Shen X., Qiang Y., Kaya S., Kaya C., Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms, Applied surface science, 406 (2017) 301-306.
  • [7] Matić J., Stanisavljevic G., Kovačević M., 6-Morpholino-and 6-amino-9-sulfonylpurine derivatives, Synthesis, computational analysis, and biological activity, Nucleosides Nucleotides Nucleic Acids, 40(4) (2021) 470-503.
  • [8] Jiang Z., Li Y., Zhang Q., Hou B., Xiong W., Liu H., Zhang, G., Purine derivatives as high efficient eco-friendly inhibitors for the corrosion of mild steel in acidic medium: Experimental and theoretical calculations, Journal of Molecular Liquids, 323 (2021) 114809.
  • [9] Verma C., Quraishi M. A., Verma P., Electrochemical studies of 2-amino-1, 9-dihydro-9-((2-hydroxyethoxy) methyl)-6H-purin-6-one as green corrosion inhibitor for mild steel in 1.0 M hydrochloric acid solution, Int. J. Electrochem. Sci., 8(5) (2013) 7401-7413.
  • [10] Abdallah M., Fawzy A., Al Bahir A., The effect of expired acyclovir and omeprazole drugs on the inhibition of Sabic iron corrosion in HCl solution, Int. J. Electrochem. Sci., 15(5) (2020) 4739-4753.
  • [11] Kaya S., Lgaz H., Thakkur A., Kumar A., Özbakır Işın D., Karakuş N., Ben Ahmed S., Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation, Molecular Simulation, 49(17) (2023) 1632-1646.
  • [12] Jiang Z., Li Y., Zhang Q., Hou B., Xiong W., Liu H., Zhang G., Purine derivatives as high efficient eco-friendly inhibitors for the corrosion of mild steel in acidic medium: Experimental and theoretical calculations, Journal of Molecular Liquids, 323 (2021) 114809.
  • [13] Aktas A. B., Dastan T., Gorgun S., Gunlu A., Ercan E., Katin K. P., Kaya S., IR spectra simulations by anharmonic DFT and CDFT-saturated and unsaturated fatty acids of Siberian sturgeon (Acipenser baerii Brandt, 1869), Journal of Food Composition and Analysis, 136 (2024) 106776.
  • [14] Kaya Y., Erçağ A., Serdaroğlu G., Kaya S., Grillo I. B., Rocha G. B., Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives, Journal of Molecular Structure, 1244 (2021) 131224.
  • [15] Parr R. G., Szentpály L. V., Liu S., Electrophilicity index. Journal of the American Chemical Society, 121 (1999) 1922-1924.
  • [16] von Szentpály L., Kaya S., Karakuş N., Why and when is electrophilicity minimized? New theorems and guiding rules. The Journal of Physical Chemistry A, 124(51) (2020) 10897-10908.
  • [17] Chattaraj P. K., Chakraborty A., Giri S., Net electrophilicity. The Journal of Physical Chemistry A, 113 (2009) 10068-10074.
  • [18] Koopmans, T. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms. Physica, 1(1-6) (1934) 104-113. Contreras, R. R., Fuentealba, P., Galván, M., & Pérez, P. A direct evaluation of regional Fukui functions in molecules. Chemical Physics Letters, 304(5-6) (1999) 405-413.
  • [19] Verma, C., Lgaz, H., Verma, D. K., Ebenso, E. E., Bahadur, I. and Quraishi, M. A. Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: a review. Journal of Molecular Liquids, 260 (2018) 99-120.
  • [20] Leeson P. D., Springthorpe B., The influence of drug-like concepts on decision-making in medicinal chemistry, Nat. Rev. Drug Discov., 6(11) (2007) 881-890.
  • [21] Islam N., Kaya S., Conceptual Density Functional Theory and its Application in the Chemical Domain, CRC Press, 2018.
  • [22] Kaya, S., Kaya, C., A new equation for calculation of chemical hardness of groups and molecules, Molecular Physics, 113(11) (2015) 1311-1319.
  • [23] Kaya S., Kaya C., A simple method for the calculation of lattice energies of inorganic ionic crystals based on the chemical hardness, Inorganic Chemistry, 54(17) (2015) 8207-8213.
  • [24] Chattaraj P. K., Sengupta S., Popular electronic structure principles in a dynamical context, The Journal of Physical Chemistry, 100(40) (1996) 16126-16130.
  • [25] Gázquez J. L., Cedillo A., Vela A., Electrodonating and electroaccepting powers, The Journal of Physical Chemistry A, 111 (2007) 1966-1970.
  • [26] Saraswat V., Yadav M., Obot I. B., Investigations on eco-friendly corrosion inhibitors for mild steel in acid environment: Electrochemical, DFT and Monte Carlo Simulation approach, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 599 (2020) 124881.
  • [27] Madkour L. H., Kaya S., Obot I. B., Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process, Journal of Molecular Liquids, 260 (2018) 351-374.
  • [28] Anadebe V.C., Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation, Computational and Theoretical Chemistry, 1238 (2024) 114702.
There are 28 citations in total.

Details

Primary Language English
Subjects Theoretical Quantum Chemistry
Journal Section Natural Sciences
Authors

Dilara Özbakır Işın 0000-0002-3919-9462

Savaş Kaya 0000-0002-0765-9751

Publication Date June 30, 2025
Submission Date December 18, 2024
Acceptance Date April 21, 2025
Published in Issue Year 2025Volume: 46 Issue: 2

Cite

APA Özbakır Işın, D., & Kaya, S. (2025). Theoretical Investigation about Inhibition Performance of Acyclovir (ACV) Molecule on Corrosion of Fe (1 1 0) Surface in Acidic Medium: DFT, MC, Toxicity and Solubility Analyses. Cumhuriyet Science Journal, 46(2), 225-232. https://doi.org/10.17776/csj.1603661