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Journals / Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi / 2018 / Cilt: 18 - Sayı: 3

Investigation of The Crystal and Molecular Structure Of ‘‘5-(2-Chloro-6- Fluorobenzylthio)-1,3,4-Thiadiazol-2-Amine’’ Single Crystal Containing ThiadiazolRingby Experimental and Theoretical Methods

Tiyadiazol Halkası İçeren‘‘5-(2-Kloro-6-Florobenziltiyo)-1,3,4-Tiyadiazol- 2-Amin’’ TekKristalinin Moleküler YapısınınDeneysel ve Teorik Yöntemlerle İncelenmesi

Tuncay KARAKURT
Pages
1158–1166
Publication Date
2022-10-12
DOI
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AI Summary & Key Takeaways

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

Finally, the molecular doking simulation was carried out to inhibit the 2WQY receptor target structure for inhibitor activity study of the synthesized single crystal.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this work, a single crystal of 5-(2-chloro-6-fluorobenzylthio)-1,3,4-thiadiazol-2-aminecontaining thiadiazole ring was synthesized.
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Key Findings & Data:The structure of the synthesized crystal was confirmed by 1 H-NMR, 13 C-NMR and X-ray analysis techniques.
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Conclusion & Impact:Finally, the molecular doking simulation was carried out to inhibit the 2WQY receptor target structure for inhibitor activity study of the synthesized single crystal.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

In this work, a single crystal of 5-(2-chloro-6-fluorobenzylthio)-1,3,4-thiadiazol-2-aminecontaining thiadiazole ring was synthesized. The structure of the synthesized crystal was confirmed by 1 H-NMR, 13 C-NMR and X-ray analysis techniques. Theoretical calculations have been made in order to support experimental results. In this, the geometric parameters of the compound were optimized by the density functional theory(DFT) B3LYP/6-31G(d) method using the gaussian 09 packet program and structural parameters (bond angles, bond lengths and dihedral angles), 1 H- and 13 C-NMR spectra and frontier molecular orbitals (HOMO-LUMO) of the single crystal have been calculatedtheoretically. Finally, the molecular doking simulation was carried out to inhibit the 2WQY receptor target structure for inhibitor activity study of the synthesized single crystal.

Özet

Bu çalışmada, tiyadiazol halka içeren5-(2-kloro-6-florobenziltiyo)-1,3,4-tiyadiazol-2-amin tek kristalisentezlenmiştir. Sentezlenen kristalin yapısı, 1 H-NMR, 13 C-NMR ve X-ışını analiz teknikleri ileaydınlatılmıştır. Deneysel sonuçlara destek olması amacıyla da teorik hesaplamalar yapılmıştır. Bununiçinde bileşiğin geometrik parametreleri gaussian 09paket programı kullanılarak, yoğunluk fonksiyonelteorisi (DFT) B3LYP/6-31G(d) metodu ile optimize edildi ve yapısal parametreleri (bağ açıları, bağuzunlukları ve dihedral açıları), 1 H- ve 13 C-NMR spektrumları vesınır moleküler orbitalleri (HOMO-LUMO)teorik olarak hesaplanmıştır. Son olarak, sentezlenen tek kristalin inhibitör aktivite çalışması için, 2WQYreseptör hedef yapısını inhibe etmek amacıyla moleküler doking simülasyonu yapılmıştır.

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Cite This Article

KARAKURT, T. (2022). Investigation of The Crystal and Molecular Structure Of ‘‘5-(2-Chloro-6- Fluorobenzylthio)-1,3,4-Thiadiazol-2-Amine’’ Single Crystal Containing ThiadiazolRingby Experimental and Theoretical Methods. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 18 - Sayı: 3, 1158–1166. https://ajindex.com/articles/429957

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