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Journals / Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi / 2026 / Cilt: 24 Sayı: 4

Imidazole and Quinoline-Based Promising Agent for Cancer Treatment; Synthesis, Characterization, and Computational Calculations

İmidazol ve Kinolin Bazlı Kanser Tedavisi için Ümit Verici Ajan; Sentezi, Karakterizasyonu ve Bilgisayarsal Hesaplamaları

Tolga Acar Yeşil(SİNOP ÜNİVERSİTESİ, TÜRKELİ MESLEK YÜKSEKOKULU)0000-0001-5983-8447
Ömer Dilek(ISPARTA UYGULAMALI BİLİMLER ÜNİVERSİTESİ)0000-0003-1409-782X
Tahir Tilki(SÜLEYMAN DEMİREL ÜNİVERSİTESİ)0000-0002-1040-2375
Pages
798–810
Publication Date
2024-08-20
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

From ADMET and docking studies, it was concluded that the MITPDQ has the potential to be a drug candidate after further investigations were done related with this field.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, a novel imidazole and quinoline-based azo compound (MITPDQ) was synthesized, starting from aniline derivative which was used as an intermediate to synthesize nilotinib, which was used in leukemia treatment, characterized, and its structure was elucidated with spectroscopic techniques such as NMR, FTIR, UV, FTIR, and MS.
📊
Key Findings & Data:Theoretical calculations using DFT (B3LYP) method and 6-311G (d,p) basis set were done to obtain optimized geometry and spectral data of MITPDQ.
💡
Conclusion & Impact:From ADMET and docking studies, it was concluded that the MITPDQ has the potential to be a drug candidate after further investigations were done related with this field.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:İmidazol · Kinolin · Kuantum Kimyasal Hesaplamalar

Abstract

In this study, a novel imidazole and quinoline-based azo compound (MITPDQ) was synthesized, starting from aniline derivative which was used as an intermediate to synthesize nilotinib, which was used in leukemia treatment, characterized, and its structure was elucidated with spectroscopic techniques such as NMR, FTIR, UV, FTIR, and MS. Theoretical calculations using DFT (B3LYP) method and 6-311G (d,p) basis set were done to obtain optimized geometry and spectral data of MITPDQ. Experimental results were compared with theoretical ones and it was observed that they were compatible with each other. Using the optimized geometry of MITPDQ, the molecular docking studies were also conducted with cancer-related proteins. From docking results, the highest docking score was found to be -11.0 kcal/mol between MITPDQ and 2XIR protein. Also, the ADMET properties of MITPDQ were calculated. From ADMET and docking studies, it was concluded that the MITPDQ has the potential to be a drug candidate after further investigations were done related with this field.

Özet

Bu çalışmada lösemi tedavisinde kullanılan nilotinibin sentezinde ara madde olarak kullanılan anilin türevinden yola çıkılarak yeni bir imidazol ve kinolin bazlı azo bileşiği (MITPDQ) sentezlendi ve sentezlenen maddenin yapısı NMR, FTIR, UV, FTIR ve MS gibi tekniklerle karakterize edildi. MITPDQ'nun optimize edilmiş geometrisini ve spektral verilerini elde etmek için DFT (B3LYP) yöntemi ve 6-311G (d,p) temel seti kullanılarak teorik hesaplamalar yapıldı. Deneysel sonuçlar teorik sonuçlarla karşılaştırıldı ve birbirleriyle uyumlu oldukları görüldü. MITPDQ'nun optimize edilmiş geometrisi kullanılarak, kanserle ilişkili proteinlerle de moleküler yerleştirme çalışmaları gerçekleştirildi. Yerleştirme sonuçlarından en yüksek yerleştirme puanının MITPDQ ile 2XIR proteini arasında -11,0 kcal/mol olduğu bulundu. Ayrıca MITPDQ'nun ADMET özellikleri de hesaplandı. ADMET ve Moleküler yerleştirme çalışmalarından bu alanla ilgili ileri araştırmalar yapılarak MITPDQ'nun ilaç adayı olma potansiyeline sahip olduğu sonucuna varıldı.

🔖

Cite This Article

Yeşil, T. A., Dilek, Ö., Tilki, T. (2024). Imidazole and Quinoline-Based Promising Agent for Cancer Treatment; Synthesis, Characterization, and Computational Calculations. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 24 Sayı: 4, 798–810. https://doi.org/10.35414/akufemubid.1432554

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