(E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları

Enis Güzel; Mustafa Macit; Metin Yavuz

doi:10.31466/kfbd.1283044

TR EN

(E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları

Abstract

Başlıkta belirtilen ((E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol (I) ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol (II) Schiff bazlı bileşiklerin hedef protein yapısı olan Kannabinoid Reseptörü 1 (CNR 1) protein yapısı ile Moleküler Docking çalışması yapılmıştır. Ligand yapıları ile hedef protein yapısı birleştirildikten sonra oluşan kovalent bağlar ve kovalent olmayan iyonik bağlar, hidrojen bağları, Van der Waals bağlarının protein yapısının 3-boyutlu (3B) katlanması üzerindeki etkisi tartışılmıştır. Bunlara ek olarak, ilaç adayı bu iki bileşiğin fizikokimyasal özellikleri, lipofilisitesi, farmokinetik özellikleri, sıvı çözünürlükleri, tıbbi kimya ve ilaç benzerliği araştırmaları kuramsal olarak yapılmıştır. Yapılan kuramsal hesaplamalar sonucunda bileşik (I) ve bileşik (II)’nin CNR 1 protein yapısı ile H etkileşimi incelendiğinde aromatik benzen halkasına iyot atomu bağlı olan bileşik (I) protein yapısı alıcı (donör) verici (akseptör) etkileşiminin, benzen halkasına flor bağlı olan bileşik (II)’ye göre daha fazla olduğu sonucuna ulaşılmıştır. Bileşik (I) ve bileşik (II)’nin hedef protein yapısı ile moleküller arası kutuplu yük durumları incelendiğinde, dışarıdan eklenecek yeni moleküle karşı nötr ve kararlı olduğu düşünülmektedir.

Keywords

Bağımlılık, ADME, Schiff Bazı, Moleküler Docking

Molecular Docking and ADME Studies for (E)-2,4-di-tert butyl-6-((4-fluorophenylimino)methyl) phenol ve (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl) phenol Compounds

Abstract

Molecular Docking study was performed with Cannabinoid Receptor 1 (CNR1) protein structure, which is the target protein structure of the ((E)-2,4-di-tert butyl-6-((4-fluorophenyl imino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II) Schiff-based compounds mentioned in the title. The effects of covalent and non-covalent ionic bonds, hydrogen bonds, and Van der Waals bonds on the 3-dimensional (3D) folding of the protein structure are discussed after the ligand structures and the target protein structure are combined. Also, the hydrophobic effects of compound-protein interaction are discussed. In addition, physicochemical properties, lipophilicity, pharmacokinetic properties, liquid solubility, medicinal chemistry and drug similarity studies of these two drug candidate compounds were theoretically investigated. As a result of the theoretical calculations, when the compound (I) and compound (II) of CNR 1 protein structure with the H interaction was examined, it was concluded that the donor-acceptor interaction of the protein structure of compound (I), which has an iodine atom attached to the aromatic benzene ring, was higher than that of compound (II), which has fluorine attached to the benzene ring. When the target protein structure of compound (I) and compound (II) with the intermolecular polar charge states are examined, it is thought to be neutral and stable against the new molecule to be added from outside.

Keywords

Addiction, ADME, Schiff Base, Molecular Docking

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Details

Primary Language

Turkish

Subjects

Classical Physics (Other)

Journal Section

Research Article

Authors

Enis Güzel ^*
0000-0001-8068-2934
Türkiye

Mustafa Macit
0000-0001-6593-4291
Türkiye

Metin Yavuz
0000-0002-1262-9135
Türkiye

Publication Date

September 15, 2023

Submission Date

April 14, 2023

Acceptance Date

August 28, 2023

Published in Issue

Year 2023 Volume: 13 Number: 3

DOI

https://doi.org/10.31466/kfbd.1283044

IZ

https://izlik.org/JA24RR92WL

APA

Güzel, E., Macit, M., & Yavuz, M. (2023). (E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları. Karadeniz Fen Bilimleri Dergisi, 13(3), 997-1011. https://doi.org/10.31466/kfbd.1283044

AMA

1.Güzel E, Macit M, Yavuz M. (E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları. KFBD. 2023;13(3):997-1011. doi:10.31466/kfbd.1283044

Chicago

Güzel, Enis, Mustafa Macit, and Metin Yavuz. 2023. “(E)-2,4-Di-Tert Bütil-6-((4-Florofenilimino)metil)fenol Ve (E)-2,4-Di-Tert-Bütil-6-((3-Iyodo-4-Metilfenilimino)metil)fenol Bileşikleri Için Moleküler Docking Ve ADME Çalışmaları”. Karadeniz Fen Bilimleri Dergisi 13 (3): 997-1011. https://doi.org/10.31466/kfbd.1283044.

EndNote

Güzel E, Macit M, Yavuz M (September 1, 2023) (E)-2,4-di-tert bütil-6-(4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-(3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları. Karadeniz Fen Bilimleri Dergisi 13 3 997–1011.

IEEE

[1]E. Güzel, M. Macit, and M. Yavuz, “(E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları”, KFBD, vol. 13, no. 3, pp. 997–1011, Sept. 2023, doi: 10.31466/kfbd.1283044.

ISNAD

Güzel, Enis - Macit, Mustafa - Yavuz, Metin. “(E)-2,4-Di-Tert Bütil-6-((4-Florofenilimino)metil)fenol Ve (E)-2,4-Di-Tert-Bütil-6-((3-Iyodo-4-Metilfenilimino)metil)fenol Bileşikleri Için Moleküler Docking Ve ADME Çalışmaları”. Karadeniz Fen Bilimleri Dergisi 13/3 (September 1, 2023): 997-1011. https://doi.org/10.31466/kfbd.1283044.

JAMA

1.Güzel E, Macit M, Yavuz M. (E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları. KFBD. 2023;13:997–1011.

MLA

Güzel, Enis, et al. “(E)-2,4-Di-Tert Bütil-6-((4-Florofenilimino)metil)fenol Ve (E)-2,4-Di-Tert-Bütil-6-((3-Iyodo-4-Metilfenilimino)metil)fenol Bileşikleri Için Moleküler Docking Ve ADME Çalışmaları”. Karadeniz Fen Bilimleri Dergisi, vol. 13, no. 3, Sept. 2023, pp. 997-1011, doi:10.31466/kfbd.1283044.

Vancouver

1.Enis Güzel, Mustafa Macit, Metin Yavuz. (E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol Bileşikleri için Moleküler Docking ve ADME Çalışmaları. KFBD. 2023 Sep. 1;13(3):997-1011. doi:10.31466/kfbd.1283044

Cited By

Schiff Bazlı İndazol Bileşiğinin Yapı Karakterizasyonu ve Kuramsal Hesaplamalarla İncelenmesi

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi

https://doi.org/10.19113/sdufenbed.1523523

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