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Dergiler / Gazi University Journal of Science / 2026 / Volume: 38 Issue: 1

Experimental Spectroscopic and Computational Studies on A New Synthesized Sulfisoxazole Derivative; Molecular Docking, Drug-likeness, ADME, Toxicity Predictions and Carbonic Anhydrase II Activity Investigations

Mustafa Tuğfan Bilkan(TOKAT GAZİOSMANPAŞA ÜNİVERSİTESİ)0000-0002-0306-1509
Mehmet Fatih Karataş0000-0003-3121-4637
Çiğdem Bilkan(GAZİOSMANPAŞA ÜNİVERSİTESİ, ERBAA SAĞLIK HİZMETLERİ MESLEK YÜKSEKOKULU)0000-0002-3347-673X
Hamit Alyar(ÇANKIRI KARATEKİN ÜNİVERSİTESİ)0000-0002-8895-5017
Saliha Alyar(ÇANKIRI KARATEKİN ÜNİVERSİTESİ)0000-0001-7333-5248
Sayfa
—
Yayın Tarihi
2025-03-01
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

In addition, some essential biological activity parameters such as drug-likeness, toxicity, and ADME predictions were examined in silico.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole (5DHMS) and Cu(5DHMS)2 compounds have been synthesized.
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Temel Bulgular & Veri:Firstly, optimized structures were obtained from the predicted 3D structures.
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Sonuç & Katkı:In addition, some essential biological activity parameters such as drug-likeness, toxicity, and ADME predictions were examined in silico.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Sulfisoxazole derivatives · Quantum chemical calculations · Vibrational spectroscopy

Abstract

In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole (5DHMS) and Cu(5DHMS)2 compounds have been synthesized. The molecular structure characterizations were performed using experimental and computational methods. In the experimental part of the study, CHNS, FT-IR, NMR, TGA, and LC-MS analysis techniques were used. Density Functional Theory (DFT) was selected for the calculation level in the theoretical part. Firstly, optimized structures were obtained from the predicted 3D structures. Vibrational modes were calculated using the optimized structures of the compounds. The vibrational modes of each compound were analyzed in detail using potential energy distribution (PED). Molecular electrostatic potential and HOMO-LUMO maps were drawn. Global chemical reactivity descriptors of compounds were determined. Moreover, the effects of solvent media on chemical reactivity descriptors were revealed in detail. Protein-ligand interactions with the target receptor carbonic anhydrase II enzyme were performed. In addition, some essential biological activity parameters such as drug-likeness, toxicity, and ADME predictions were examined in silico.

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Bu Makaleye Atıf Yap

Bilkan, M. T., Karataş, M. F., Bilkan, Ç., Alyar, H., Alyar, S. (2025). Experimental Spectroscopic and Computational Studies on A New Synthesized Sulfisoxazole Derivative; Molecular Docking, Drug-likeness, ADME, Toxicity Predictions and Carbonic Anhydrase II Activity Investigations. Gazi University Journal of Science, Volume: 38 Issue: 1. https://doi.org/10.35378/gujs.1474009

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