Yeni Bir İndolin-2-on Temelli Schiff Bazı Bileşiğin Sentezi, Spektroskopik Karakterizasyonları ve In Silico ADMET Analizi

Öz

Bu çalışmada yeni bir propargil sübstitüenti taşıyan indolin-2-on temelli Schiff bazı başarıyla sentezlenmiştir. Bileşik, FT-IR, 1H-NMR, 13C-NMR ve UV-Vis spektroskopisi dâhil olmak üzere çeşitli spektroskopik tekniklerle kapsamlı biçimde karakterize edilmiş ve hedef molekülün yapısı doğrulanmıştır. Kütle spektrometrisi analizi hedef bileşiğin başarılı bir şekilde hazırlandığını desteklemiştir. Sentezlenen bileşiğin ilaç-benzeri özelliklerini değerlendirmek amacıyla In silico farmakokinetik ve ADMET analizleri gerçekleştirilmiştir. Sonuçlar, bileşiğin yüksek gastrointestinal emilim ve iyi biyoyararlanım gösterdiğini ve Lipinski’nin beş kuralına uymayan herhangi bir durum olmadığını ortaya koymuştur. Ayrıca, bileşik uygun sentezlenebilirlik ve düşük toksisite riski profilleri sergilemiştir. Çok yönlü bir farmakoforik motif olan propargil grubunun varlığı, biyolojik aktiviteyi ve moleküler etkileşimleri artırmak amacıyla ek yapısal modifikasyonlara olanak sağlamaktadır. Bu bulgular, elde edilen bileşiğin gelecekteki ilaç geliştirme çalışmaları ve biyolojik aktivite optimizasyonu için umut verici bir potansiyele sahip olduğunu göstermektedir.

Anahtar Kelimeler

• hidrazon
• ADMET
• Schiff bazı
• indol-2-on
• propargil eter

Synthesis, Spectroscopic Characterizations and In Silico ADMET Analysis of a New Indolin-2-one-Based Schiff Base Compound

Öz

In this study, a new indolin-2-one-based Schiff base bearing a propargyl substituent was successfully synthesized. The compound was thoroughly characterized by a combination of spectroscopic techniques including FT-IR, 1H-NMR,13C-NMR and UV-Vis spectrometry, which confirmed the target molecular framework. Mass spectrometry analysis further validated the molecular composition, supporting the successful preparation of the target compound. In silico pharmacokinetic and ADMET analyses were performed to evaluate the drug-likeness properties of the synthesized compound. The results demonstrated high gastrointestinal absorption and bioavailability score of 0.55, with no predicted violations of Lipinski’s rule of five. Furthermore, the compound exhibited favorable synthetic accessibility and low toxicity risks. The presence of a propargyl group, which is a versatile pharmacophoric motif, suggests additional opportunities for further structural modifications to enhance biological activity and molecular interactions. These findings highlight the potential of the obtained compound as promising scaffold for future drug development and bioactivity optimization.

Anahtar Kelimeler

• hydrazone
• ADMET
• Schiff base
• indolin-2-one
• propargyl ether

Kaynakça

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