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Yoğunluk Fonksiyonel Teorisi ve Hartree-Fock Yöntemlerinin Kombinasyonu ile Epinefrinin Yapısal Analizi

Year 2022, Volume: 9 Issue: 2, 760 - 776, 31.05.2022
https://doi.org/10.31202/ecjse.1005202

Abstract

Özet: Bu çalışmada, günümüzde hesaplamalı kuantum teorilerinde önemli bir rol oynayan yöntemler olan Yoğunluk Fonksiyonel Teorisi (DFT) ve Hartree-Fock (HF) yöntemlerini kullanarak epinefrinin yapısını ve kimyasal özelliklerini tahmin etmek için bir model oluşturduk. Modelde, 6-311++G temel setinin yöntemler arasındaki fark minimum olduğu için optimal set olduğu belirlenen bant aralığı enerjilerini hesaplamak için DFT ve HF yöntemlerinin altı temel seti kullanılmıştır. 6-311++G temel seti ayrıca epinefrinin en kararlı moleküler geometrisini ve moleküler özelliklerini karakterize etmek için kullanıldı. Daha sonra, en yüksek dolu moleküler orbitalin (EHOMO) enerjisini, en düşük boş moleküler orbitalin enerjisini (ELUMO), enerji aralığını (ΔE = EHOMO - ELUMO) araştırmak için epinefrine uygulanan temel set B3LYP/6-31G(d,p) ve dipol momenti (μ). Demir yüzeyi ile epinefrin bileşiği arasındaki etkileşimi belirleyen transfer edilen elektronların oranı (ΔN) da hesaplandı. Korozyon önleyici davranış bu nedenle deneysel bir çalışma olmaksızın hesaplanan verilerden tahmin edilebilir. Hesaplamaların bulguları, organik bazlı korozyon inhibitörleri ile kuantum kimyasal parametreler süreci arasında iyi bir ilişki olduğunu göstermektedir. Bu çalışmada optimize edilen parametreleştirme ve uyarım, bilinen kimyasal formüle sahip herhangi bir bileşiğin kimyasal yapısını ve aktivitesini tahmin etmek için bir model olarak kullanılabilir.

References

  • Lajtha A., Handbook of Neurochemistry: Volume VII Pathological Chemistry of the Nervous System. 2012.
  • Berecek K. H. and Brody M. J., "Evidence for a neurotransmitter role for epinephrine derived from the adrenal medulla", American Journal of Physiology-Heart and Circulatory Physiology, 1982, 242(4): H593-H601.
  • Xie P., Chen X., Wang F., Hu C. and Hu S., "Electrochemical behaviors of adrenaline at acetylene black electrode in the presence of sodium dodecyl sulfate", Colloids and Surfaces B: Biointerfaces, 2006, 48(1): 17-23.
  • Anchor J. and Settipane R. A., "Appropriate use of epinephrine in anaphylaxis", The American journal of emergency medicine, 2004, 22(6): 488-490.
  • Yalkowsky H. and Press Y. H. C. Handbook of Aqueous Solubility Data. By Samuel. 2003.
  • Leo A. and Hoekman D., Exploring QSAR. 1995.
  • Alagona G. and Ghio C., "Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes", Journal of Molecular Structure: THEOCHEM, 2007, 811(1-3): 223-240.
  • Alexander D. and Moccari A., "Evaluation of corrosion inhibitors for component cooling water systems", Corrosion, 1993, 49(11): 921-928.
  • Martinez S., "Inhibitory mechanism of mimosa tannin using molecular modeling and substitutional adsorption isotherms", Materials chemistry and physics, 2003, 77(1): 97-102.
  • Issa R. M., Awad M. K. and Atlam F. M., "Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils", Applied Surface Science, 2008, 255(5): 2433-2441.
  • Karakus N. and Sayin K., "The investigation of corrosion inhibition efficiency on some benzaldehyde thiosemicarbazones and their thiole tautomers: Computational study", Journal of the Taiwan Institute of Chemical Engineers, 2015, 48: 95-102.

Structural Analysis of Epinephrine by Combination of Density Functional Theory and Hartree-Fock Methods

Year 2022, Volume: 9 Issue: 2, 760 - 776, 31.05.2022
https://doi.org/10.31202/ecjse.1005202

Abstract

Abstract: In this study, we built a model to predict the structure and chemical properties of epinephrine using Density Functional Theory (DFT) and Hartree-Fock (HF) methods, as the methods currently playing a significant role in in computational quantum theories. In the model, six basis sets of DFT and HF methods were used to calculate bandgap energies, which the basis set 6-311++G found to be optimal set, as the difference between the methods were minimum. The basis set 6-311++G was further used to characterize the most stable molecular geometry of epinephrine, as well as the molecular characteristics. Then, the basis set B3LYP/6-31G(d,p) applied on epinephrine to investigate the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest unoccupied molecular orbital (ELUMO), energy gap (ΔE = ELUMO - EHOMO) and the dipole moment (μ). The fraction of transferred electrons (ΔN) was also calculated, which determined the interaction between the iron surface and epinephrine compound. Corrosion inhibitor behavior can therefore be predicted from the calculated data without an experimental study. The findings of the calculations show good relation between organic-based corrosion inhibitors and quantum chemical parameters process. The parametrization and stimulation optimized in this study can be used as a model to predict the chemical structure and activity of any compound with known chemical formula.

References

  • Lajtha A., Handbook of Neurochemistry: Volume VII Pathological Chemistry of the Nervous System. 2012.
  • Berecek K. H. and Brody M. J., "Evidence for a neurotransmitter role for epinephrine derived from the adrenal medulla", American Journal of Physiology-Heart and Circulatory Physiology, 1982, 242(4): H593-H601.
  • Xie P., Chen X., Wang F., Hu C. and Hu S., "Electrochemical behaviors of adrenaline at acetylene black electrode in the presence of sodium dodecyl sulfate", Colloids and Surfaces B: Biointerfaces, 2006, 48(1): 17-23.
  • Anchor J. and Settipane R. A., "Appropriate use of epinephrine in anaphylaxis", The American journal of emergency medicine, 2004, 22(6): 488-490.
  • Yalkowsky H. and Press Y. H. C. Handbook of Aqueous Solubility Data. By Samuel. 2003.
  • Leo A. and Hoekman D., Exploring QSAR. 1995.
  • Alagona G. and Ghio C., "Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes", Journal of Molecular Structure: THEOCHEM, 2007, 811(1-3): 223-240.
  • Alexander D. and Moccari A., "Evaluation of corrosion inhibitors for component cooling water systems", Corrosion, 1993, 49(11): 921-928.
  • Martinez S., "Inhibitory mechanism of mimosa tannin using molecular modeling and substitutional adsorption isotherms", Materials chemistry and physics, 2003, 77(1): 97-102.
  • Issa R. M., Awad M. K. and Atlam F. M., "Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils", Applied Surface Science, 2008, 255(5): 2433-2441.
  • Karakus N. and Sayin K., "The investigation of corrosion inhibition efficiency on some benzaldehyde thiosemicarbazones and their thiole tautomers: Computational study", Journal of the Taiwan Institute of Chemical Engineers, 2015, 48: 95-102.
There are 11 citations in total.

Details

Primary Language English
Subjects Engineering
Journal Section Makaleler
Authors

Rebaz Omer 0000-0002-3774-6071

Lana Ahmed 0000-0003-2181-1972

Jwameer Hama 0000-0002-0663-4093

Pelin Koparır 0000-0002-3981-9748

Publication Date May 31, 2022
Submission Date October 5, 2021
Acceptance Date November 19, 2021
Published in Issue Year 2022 Volume: 9 Issue: 2

Cite

IEEE R. Omer, L. Ahmed, J. Hama, and P. Koparır, “Structural Analysis of Epinephrine by Combination of Density Functional Theory and Hartree-Fock Methods”, El-Cezeri Journal of Science and Engineering, vol. 9, no. 2, pp. 760–776, 2022, doi: 10.31202/ecjse.1005202.
Creative Commons License El-Cezeri is licensed to the public under a Creative Commons Attribution 4.0 license.
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