Molecular docking of 4-(2-(2-Isopropyl-5-methylphenoxy) phenoxy) phthalonitrile with Alzheimer's and COVID-19 enzymes and DFT studies

Aslıhan Aycan Tanrıverdi; Ümit Yıldıko

Makale detayları

Molecular docking of 4-(2-(2-Isopropyl-5-methylphenoxy) phenoxy) phthalonitrile with Alzheimer's and COVID-19 enzymes and DFT studies

Yazarlar:

Aslıhan Aycan Tanrıverdi | Ümit Yıldıko

Yayıncı:

Igdir University

Ana Başlıklar:

Teorik ve Hesaplamalı Kimya (Diğer)

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.15 Issue 3, pp.1008-1018

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001356696

pISSN:

2536-4618

Anahtar kelimeler:

Özet:

 Phthalonitriles are a crucial component in the synthesis and formulation of high-performance macromolecules. Systematic theoretical study on molecular structures is essential for the rational creation of novel therapeutic compounds. This study takes aromatic nitrile type 4-2-2-Isopropyl-5-methylphenoxyphenoxyphthalonitrile IMPN to conduct systematic theoretical research on density functional theory DFT and molecular docking. The geometry-optimized structures of IMPN were examined using the DFTB3LYP and B3PW91 methods with the 6-311Gd,p basis set. The MEP results show that the electronic effect of methylphenoxy attracts electrons from cyano groups, which makes the cyano carbon more exposed and more prone to nucleophilic reaction. The molecular docking analysis and pharmacological potential of IMPN, as a representative pharmacologically active moiety, were assessed to ascertain its inhibitory capacity against acetylcholinesterase AChE, and butyrylcholinesterase BChE Alzheimers and COVID-19 enzymes. IMPN, as a ligand, demonstrated effective docking scores of -8.243, -7.920, and -7.368 kcalmol with the enzyme crystal structures.

 Phthalonitriles are a crucial component in the synthesis and formulation of high-performance macromolecules. Systematic theoretical study on molecular structures is essential for the rational creation of novel therapeutic compounds. This study takes aromatic nitrile type 4-2-2-Isopropyl-5-methylphenoxyphenoxyphthalonitrile IMPN to conduct systematic theoretical research on density functional theory DFT and molecular docking. The geometry-optimized structures of IMPN were examined using the DFTB3LYP and B3PW91 methods with the 6-311Gd,p basis set. The MEP results show that the electronic effect of methylphenoxy attracts electrons from cyano groups, which makes the cyano carbon more exposed and more prone to nucleophilic reaction. The molecular docking analysis and pharmacological potential of IMPN, as a representative pharmacologically active moiety, were assessed to ascertain its inhibitory capacity against acetylcholinesterase AChE, and butyrylcholinesterase BChE Alzheimers and COVID-19 enzymes. IMPN, as a ligand, demonstrated effective docking scores of -8.243, -7.920, and -7.368 kcalmol with the enzyme crystal structures.

 Phthalonitriles are a crucial component in the synthesis and formulation of high-performance macromolecules. Systematic theoretical study on molecular structures is essential for the rational creation of novel therapeutic compounds. This study takes aromatic nitrile type 4-2-2-Isopropyl-5-methylphenoxyphenoxyphthalonitrile IMPN to conduct systematic theoretical research on density functional theory DFT and molecular docking. The geometry-optimized structures of IMPN were examined using the DFTB3LYP and B3PW91 methods with the 6-311Gd,p basis set. The MEP results show that the electronic effect of methylphenoxy attracts electrons from cyano groups, which makes the cyano carbon more exposed and more prone to nucleophilic reaction. The molecular docking analysis and pharmacological potential of IMPN, as a representative pharmacologically active moiety, were assessed to ascertain its inhibitory capacity against acetylcholinesterase AChE, and butyrylcholinesterase BChE Alzheimers and COVID-19 enzymes. IMPN, as a ligand, demonstrated effective docking scores of -8.243, -7.920, and -7.368 kcalmol with the enzyme crystal structures.

 Ftalonitriller, yüksek performanslı makromoleküllerin sentez ve formülasyonunda önemli bir bileşendir. Moleküler yapılar üzerine sistematik teorik çalışma, yeni terapötik bileşiklerin rasyonel bir şekilde yaratılması için esastır. Bu çalışma, yoğunluk fonksiyonel teorisi DFT ve moleküler yerleştirme üzerine sistematik teorik araştırma yürütmek için aromatik nitril tipi 4-2-2-İzopropil-5-metilfenoksifenoksiftalonitril IMPN kullanır. IMPNnin geometri açısından optimize edilmiş yapıları, 6-311Gd,p baz setiyle DFTB3LYP ve B3PW91 yöntemleri kullanılarak incelenmiştir. MEP sonuçları, metilfenoksinin elektronik etkisinin siyano gruplarından elektronları çektiğini ve bunun da siyano karbonunu daha fazla açığa çıkardığını ve nükleofilik reaksiyona daha yatkın hale getirdiğini göstermektedir. Temsili farmakolojik olarak aktif bir kısım olan IMPNnin moleküler yerleştirme analizi ve farmakolojik potansiyeli, asetilkolinesteraz AChE ve bütirilkolinesteraz BChE Alzheimer ve COVID-19 enzimlerine karşı inhibe edici kapasitesini belirlemek için değerlendirildi. Bir ligand olarak IMPN, enzim kristal yapılarıyla -8.243, -7.920 ve -7.368 kcalmollük etkili yerleştirme puanları gösterdi.

Makale detayları

Molecular docking of 4-(2-(2-Isopropyl-5-methylphenoxy) phenoxy) phthalonitrile with Alzheimer's and COVID-19 enzymes and DFT studies

Yazarlar:

Aslıhan Aycan Tanrıverdi | Ümit Yıldıko

Yayıncı:

Igdir University

Ana Başlıklar:

Teorik ve Hesaplamalı Kimya (Diğer)

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.15 Issue 3, pp.1008-1018

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001356696

pISSN:

2536-4618

Phthalonytrile

DFT calculations

Molecular dockingFtalonitril

DFT hesaplamaları

Moleküler yerleştirme

Sayı

Makale detayları

Molecular docking of 4-(2-(2-Isopropyl-5-methylphenoxy) phenoxy) phthalonitrile with Alzheimer's and COVID-19 enzymes and DFT studies

Yazarlar: Aslıhan Aycan Tanrıverdi | Ümit Yıldıko

Yayıncı: Igdir University

Ana Başlıklar: Teorik ve Hesaplamalı Kimya (Diğer)

Dergi: Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.15 Issue 3, pp.1008-1018

Belge Tipi: Makale

Yayın Tarihi: 1/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001356696

pISSN: 2536-4618

Phthalonytrile

DFT calculations

Molecular dockingFtalonitril

DFT hesaplamaları

Moleküler yerleştirme

Sayı

Yazarlar:

Aslıhan Aycan Tanrıverdi | Ümit Yıldıko

Yayıncı:

Igdir University

Ana Başlıklar:

Teorik ve Hesaplamalı Kimya (Diğer)

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.15 Issue 3, pp.1008-1018

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001356696

pISSN:

2536-4618