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; Mehmet Fatih Karataş; Çiğdem Bilkan; Hamit Alyar; Saliha Alyar

Makale detayları

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

Yazarlar:

Mustafa Tuğfan Bilkan | Mehmet Fatih Karataş | Çiğdem Bilkan | Hamit Alyar | Saliha Alyar

Yayıncı:

Gazi University

Ana Başlıklar:

Organometallic Chemistry

Dergi:

Gazi University Journal of Science Vol.38 Issue 1, pp.383-400

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341136

pISSN:

2147-1762

Anahtar kelimeler:

Özet:

 In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole 5DHMS and Cu5DHMS2 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.

 In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole 5DHMS and Cu5DHMS2 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.

 In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole 5DHMS and Cu5DHMS2 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.

 In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole 5DHMS and Cu5DHMS2 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.

Makale detayları

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

Yazarlar:

Mustafa Tuğfan Bilkan | Mehmet Fatih Karataş | Çiğdem Bilkan | Hamit Alyar | Saliha Alyar

Yayıncı:

Gazi University

Ana Başlıklar:

Organometallic Chemistry

Dergi:

Gazi University Journal of Science Vol.38 Issue 1, pp.383-400

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341136

pISSN:

2147-1762

Sulfisoxazole derivatives

Quantum chemical calculations

Vibrational spectroscopy

Molecular docking

In silico predictions

Sayı

Makale detayları

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

Yazarlar: Mustafa Tuğfan Bilkan | Mehmet Fatih Karataş | Çiğdem Bilkan | Hamit Alyar | Saliha Alyar

Yayıncı: Gazi University

Ana Başlıklar: Organometallic Chemistry

Dergi: Gazi University Journal of Science Vol.38 Issue 1, pp.383-400

Belge Tipi: Makale

Yayın Tarihi: 1/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001341136

pISSN: 2147-1762

Sulfisoxazole derivatives

Quantum chemical calculations

Vibrational spectroscopy

Molecular docking

In silico predictions

Sayı

Yazarlar:

Mustafa Tuğfan Bilkan | Mehmet Fatih Karataş | Çiğdem Bilkan | Hamit Alyar | Saliha Alyar

Yayıncı:

Gazi University

Ana Başlıklar:

Organometallic Chemistry

Dergi:

Gazi University Journal of Science Vol.38 Issue 1, pp.383-400

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341136

pISSN:

2147-1762