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

Year 2023, Volume: 13 Issue: 3, 997 - 1011, 15.09.2023

Enis Güzel , Mustafa Macit , Metin Yavuz

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

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

(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

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