Chemical Activity, Hirshfeld Surface Analysis and Molecular Docking Studies of 2-(2-Bromo-5-Fluorophenyl)-7-Methoxy-3-Nitro-2H-Thiochromene Molecule

Alpaslan Bayrakdar

Article Details

Chemical Activity, Hirshfeld Surface Analysis and Molecular Docking Studies of 2-(2-Bromo-5-Fluorophenyl)-7-Methoxy-3-Nitro-2H-Thiochromene Molecule

Authors:

Alpaslan Bayrakdar

Publisher:

Igdir University

Main Topics:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Journal:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 1, pp.268-277

Document Type:

Article

Publication Date:

1/2023

Document Language:

Turkish

Document ID (Org No.):

2001284091

pISSN:

2536-4618

Keywords:

Abstract:

 In this article, the structural and electronic properties of 2-2-Bromo-5-Fluorophenyl-7-Methoxy-3-Nitro-2H-Thiochromene were investigated theoretically using density functional theory. Molecular orbital analysis HOMO-LUMO was used to investigate the stability of the molecule. Intramolecular and intermolecular interactions in the crystal structure of the title compound were visualized by hirshfeld surface analysis and examined. Lipinskis rule of five showed that the 2-2-Bromo-5-Fluorophenyl-7-Methoxy-3-Nitro-2H-Thiochromene molecule is an orally active candidate and may be suitable for new drug design. In the last part of the study, the best binding pose of 4RJ3 PDB encoded protein to the ligand the molecule under study was determined by molecular docking method, and the binding energy and binding mechanism were examined.

 In this article, the structural and electronic properties of 2-2-Bromo-5-Fluorophenyl-7-Methoxy-3-Nitro-2H-Thiochromene were investigated theoretically using density functional theory. Molecular orbital analysis HOMO-LUMO was used to investigate the stability of the molecule. Intramolecular and intermolecular interactions in the crystal structure of the title compound were visualized by hirshfeld surface analysis and examined. Lipinskis rule of five showed that the 2-2-Bromo-5-Fluorophenyl-7-Methoxy-3-Nitro-2H-Thiochromene molecule is an orally active candidate and may be suitable for new drug design. In the last part of the study, the best binding pose of 4RJ3 PDB encoded protein to the ligand the molecule under study was determined by molecular docking method, and the binding energy and binding mechanism were examined.

 In this article, the structural and electronic properties of 2-2-Bromo-5-Fluorophenyl-7-Methoxy-3-Nitro-2H-Thiochromene were investigated theoretically using density functional theory. Molecular orbital analysis HOMO-LUMO was used to investigate the stability of the molecule. Intramolecular and intermolecular interactions in the crystal structure of the title compound were visualized by hirshfeld surface analysis and examined. Lipinskis rule of five showed that the 2-2-Bromo-5-Fluorophenyl-7-Methoxy-3-Nitro-2H-Thiochromene molecule is an orally active candidate and may be suitable for new drug design. In the last part of the study, the best binding pose of 4RJ3 PDB encoded protein to the ligand the molecule under study was determined by molecular docking method, and the binding energy and binding mechanism were examined.

 Bu makalede Yoğunluk Fonksiyonel Kuramı kullanılarak 2-2-Bromo-5-Florofenil-7-Metoksi-3-Nitro-2H-Tiyokromen bileşiğinin yapısal ve elektronik özellikleri teorik olarak incelendi. Molekülünün stabilitesi HOMO-LUMO moleküler orbital analizi yardımıyla tartışılmıştır. Başlıkta adı geçen bileşiğin kristal yapısındaki molekül içi ve moleküller arası etkileşimler hirshfeld yüzey analizi ile görselleştirilerek incelendi. Lipinskinin beş kuralı, 2-2-Bromo-5-Florofenil-7-Metoksi-3-Nitro-2H-Tiyokromen molekülünün oral olarak aktif bir aday olduğunu ve yeni ilaç tasarım süreci için uygun olabileceğini gösterdi. Çalışmanın son bölümünde moleküler kenetlenme yöntemi ile 4RJ3 PDB kodlu proteinin liganda incelenen molekül en iyi bağlanma pozu tespit edilerek bağlanma enerjisi ve bağlanma mekanizması incelendi.

Article Details

Chemical Activity, Hirshfeld Surface Analysis and Molecular Docking Studies of 2-(2-Bromo-5-Fluorophenyl)-7-Methoxy-3-Nitro-2H-Thiochromene Molecule

Authors:

Alpaslan Bayrakdar

Publisher:

Igdir University

Main Topics:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Journal:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 1, pp.268-277

Document Type:

Article

Publication Date:

1/2023

Document Language:

Turkish

Document ID (Org No.):

2001284091

pISSN:

2536-4618

DFT

Hirshfeld analysis

drug-likeness

docking

thiochromene

YFK

Hirshfeld analizi

ilaç benzerliği

kenetlenme

tiyokromen

Issues

Article Details

Authors: Alpaslan Bayrakdar

Publisher: Igdir University

Main Topics: Metroloji | Uygulamalı ve Endüstriyel Fizik

Journal: Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 1, pp.268-277

Document Type: Article

Publication Date: 1/2023

Document Language: Turkish

Document ID (Org No.): 2001284091

pISSN: 2536-4618

Issues

Authors:

Alpaslan Bayrakdar

Publisher:

Igdir University

Main Topics:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Journal:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 1, pp.268-277

Document Type:

Article

Publication Date:

1/2023

Document Language:

Turkish

Document ID (Org No.):

2001284091

pISSN:

2536-4618