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

Dilara Özbakır Işın; Savaş Kaya

doi:10.17776/csj.1603661

TR EN

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

Öz

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.

Anahtar Kelimeler

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

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

References

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Details

Primary Language

English

Subjects

Theoretical Quantum Chemistry

Journal Section

Research Article

Authors

Dilara Özbakır Işın ^*
0000-0002-3919-9462
Türkiye

Savaş Kaya
0000-0002-0765-9751
Türkiye

Publication Date

June 30, 2025

Submission Date

December 18, 2024

Acceptance Date

April 21, 2025

Published in Issue

Year 2025 Volume: 46 Number: 2

DOI

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

IZ

https://izlik.org/JA95PH39PJ

Cite

RIS / Bibtex

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