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

Öz

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. Lipinski's 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.

Anahtar Kelimeler

• DFT
• Hirshfeld analysis
• drug-likeness
• docking
• thiochromene

Proje Numarası

Hibe No: 2013FBE013

2-(2-Bromo-5-Florofenil)-7-Metoksi-3-Nitro-2H-TiyokromenMolekülünün Kimyasal Aktivitesi, Hirshfeld Yüzey Analizi ve Moleküler Kenetleme Çalışmaları

Öz

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. Lipinski'nin 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.

Anahtar Kelimeler

• YFK
• Hirshfeld analizi
• ilaç benzerliği
• kenetlenme
• tiyokromen

Destekleyen Kurum

Pamukkale Üniversitesi

Proje Numarası

Hibe No: 2013FBE013

Teşekkür

Bu çalışma (Hibe No: 2013FBE013) numaralı proje tarafından desteklenmiştir.

Kaynakça

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