A New Candidate for the Treatment of Alzheimer's Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods

Ömer Dilek; Tolga Acar Yeşil; Tahir Tilki

doi:10.17776/csj.1487341

EN

A New Candidate for the Treatment of Alzheimer's Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods

Abstract

Brain disorder-caused mortality has emerged as the second of all diseases worldwide in the 21st century. Alzheimer’s Disease (AD) is the most common disease that takes place among brain disorders according to statistics. Therefore, in this study, potential new drug candidate for AD (2-amino-N'-benzylidene-4-(trifluoromethyl)benzohydrazide, ABTH) was synthesized, starting from -CF3 and -NO2 containing carboxylic acid. The structure of ABTH was elucidated using 1H, 13C-APT NMR, FTIR, and Mass analyses. ADMEt properties were calculated and from the ADMEt results, it was observed that the ABTH crossed the Blood-Brain Barrier (BBB), the most important property in evaluating new drug candidate in brain disorders. Molecular Docking studies were conducted using proteins related AD. According to docking studies, 2OI0-ABTH was the highest docking score with the -8.9 kcal/mol. Standard drugs (Donepezil, Galantamine, Rivastigmine) used in AD treatment were also docked with the AD proteins to do meaningful comparison. The molecular docking results showed that the ABTH has higher docking score than standards. Since 2OI0-ABTH complex had the best docking score, it was chosen for the MD simulation studies. From the obtained results, It can be suggested that ABTH promising drug candidate for AD after further investigations were done

Keywords

Alzheimer, Fluorine compounds, Hydrazone, ADMEt, Molecular docking

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Details

Primary Language

English

Subjects

Molecular Docking, Organic Chemical Synthesis

Journal Section

Research Article

Authors

Ömer Dilek ^*
0000-0003-1409-782X
Türkiye

Tolga Acar Yeşil
0000-0001-5983-8447
Türkiye

Tahir Tilki
0000-0002-1040-2375
Türkiye

Publication Date

March 25, 2025

Submission Date

May 21, 2024

Acceptance Date

January 30, 2025

Published in Issue

Year 2025 Volume: 46 Number: 1

DOI

https://doi.org/10.17776/csj.1487341

IZ

https://izlik.org/JA85EJ94BG

APA

Dilek, Ö., Yeşil, T. A., & Tilki, T. (2025). A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods. Cumhuriyet Science Journal, 46(1), 62-72. https://doi.org/10.17776/csj.1487341

AMA

1.Dilek Ö, Yeşil TA, Tilki T. A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods. CSJ. 2025;46(1):62-72. doi:10.17776/csj.1487341

Chicago

Dilek, Ömer, Tolga Acar Yeşil, and Tahir Tilki. 2025. “A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties With In Silico Methods”. Cumhuriyet Science Journal 46 (1): 62-72. https://doi.org/10.17776/csj.1487341.

EndNote

Dilek Ö, Yeşil TA, Tilki T (March 1, 2025) A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods. Cumhuriyet Science Journal 46 1 62–72.

IEEE

[1]Ö. Dilek, T. A. Yeşil, and T. Tilki, “A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods”, CSJ, vol. 46, no. 1, pp. 62–72, Mar. 2025, doi: 10.17776/csj.1487341.

ISNAD

Dilek, Ömer - Yeşil, Tolga Acar - Tilki, Tahir. “A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties With In Silico Methods”. Cumhuriyet Science Journal 46/1 (March 1, 2025): 62-72. https://doi.org/10.17776/csj.1487341.

JAMA

1.Dilek Ö, Yeşil TA, Tilki T. A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods. CSJ. 2025;46:62–72.

MLA

Dilek, Ömer, et al. “A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties With In Silico Methods”. Cumhuriyet Science Journal, vol. 46, no. 1, Mar. 2025, pp. 62-72, doi:10.17776/csj.1487341.

Vancouver

1.Ömer Dilek, Tolga Acar Yeşil, Tahir Tilki. A New Candidate for the Treatment of Alzheimer’s Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods. CSJ. 2025 Mar. 1;46(1):62-7. doi:10.17776/csj.1487341

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Journal of Molecular Structure

https://doi.org/10.1016/j.molstruc.2026.146754

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