Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study

Demokrat Nuha; Halil Berber; Ahmet Çağri Karaburun

doi:10.55971/EJLS.1705320

Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study

Abstract

In this research, the structural and electronic characteristics, as well as the chemical reactivity of several therapeutic compounds employed in the management of Alzheimer’s disease, were examined through Density Functional Theory (DFT) analysis. The molecular structures were optimized by applying the B3LYP functional together with the 6-31G(d,p) basis set. The obtained computational outcomes indicate that the analyzed molecules exhibit notable reactivity, especially in aqueous conditions, supporting their relevance for drug transport, considering the biological importance of water as a medium. To better understand the electronic nature of the molecules, atomic charge distributions were also evaluated, providing insight into their potential interactions with protein active sites. These findings help clarify the molecular basis of their inhibitory effects. Among all investigated agents, Donepezil demonstrated the highest level of chemical reactivity according to the calculated descriptors. Moreover, every compound assessed fulfilled Lipinski’s Rule of Five, indicating promising pharmacokinetic behavior and potential as orally active pharmaceutical candidates.

Keywords

References

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Details

Primary Language

English

Subjects

Pharmaceutical Biochemistry, Pharmaceutical Chemistry

Journal Section

Research Article

Authors

Demokrat Nuha ^*
0000-0002-7271-6791
Kosovo

Halil Berber
0000-0003-3869-3861
Türkiye

Ahmet Çağri Karaburun
0000-0002-2503-3824
Türkiye

Publication Date

December 31, 2025

Submission Date

May 23, 2025

Acceptance Date

October 22, 2025

Published in Issue

Year 2025 Volume: 4 Number: 3

DOI

https://doi.org/10.55971/EJLS.1705320

IZ

https://izlik.org/JA99YG42SZ

Cite

RIS / Bibtex

APA

Nuha, D., Berber, H., & Karaburun, A. Ç. (2025). Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study. European Journal of Life Sciences, 4(3), 155-168. https://doi.org/10.55971/EJLS.1705320

AMA

1.Nuha D, Berber H, Karaburun AÇ. Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study. Eur J Life Sci. 2025;4(3):155-168. doi:10.55971/EJLS.1705320

Chicago

Nuha, Demokrat, Halil Berber, and Ahmet Çağri Karaburun. 2025. “Computational Insights into the Chemical Reactivity of Alzheimer’s Therapeutics: A DFT-Based Study”. European Journal of Life Sciences 4 (3): 155-68. https://doi.org/10.55971/EJLS.1705320.

EndNote

Nuha D, Berber H, Karaburun AÇ (December 1, 2025) Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study. European Journal of Life Sciences 4 3 155–168.

IEEE

[1]D. Nuha, H. Berber, and A. Ç. Karaburun, “Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study”, Eur J Life Sci, vol. 4, no. 3, pp. 155–168, Dec. 2025, doi: 10.55971/EJLS.1705320.

ISNAD

Nuha, Demokrat - Berber, Halil - Karaburun, Ahmet Çağri. “Computational Insights into the Chemical Reactivity of Alzheimer’s Therapeutics: A DFT-Based Study”. European Journal of Life Sciences 4/3 (December 1, 2025): 155-168. https://doi.org/10.55971/EJLS.1705320.

JAMA

1.Nuha D, Berber H, Karaburun AÇ. Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study. Eur J Life Sci. 2025;4:155–168.

MLA

Nuha, Demokrat, et al. “Computational Insights into the Chemical Reactivity of Alzheimer’s Therapeutics: A DFT-Based Study”. European Journal of Life Sciences, vol. 4, no. 3, Dec. 2025, pp. 155-68, doi:10.55971/EJLS.1705320.

Vancouver

1.Demokrat Nuha, Halil Berber, Ahmet Çağri Karaburun. Computational insights into the chemical reactivity of Alzheimer’s therapeutics: a DFT-based study. Eur J Life Sci. 2025 Dec. 1;4(3):155-68. doi:10.55971/EJLS.1705320