Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound

ULAŞ, Yeliz

doi:10.32571/ijct.943786

Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound

Yeliz ULAŞ (Uludağ Üniversitesi, Fen Edebiyat Fakültesi, Kimya Bölümü, Bursa, Türkiye)

International Journal of Chemistry and Technology (IJCT)

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Yıl: 2021 Cilt: 5 Sayı: 2 Sayfa Aralığı: 133 - 140 Metin Dili: İngilizce DOI: 10.32571/ijct.943786 İndeks Tarihi: 29-07-2022

Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound

Öz:

Synthesis of an alkylaminophenol compound used as a drug active material was carried out and the structural analysis of the compound was investigated experimentally and theoretically. For theoretical calculations, DFT / B3LYP method and 6-311 ++ G (d, p) set were used. Many properties of the compound; Spectral data, bond length, bond angle, dihedral angles, thermodynamic parameters, molecular surface, FMO analysis, nonlinear optical (NLO) properties and Natural Bond Orbital analysis were theoretically investigated. Also, a molecular docking study shows that the title compound might exhibit inhibitory activity against 2RAW protein.

Anahtar Kelime: Alkylaminophenol

2- ((2,3-Dihidrobenzo [b] [1,4] dioksin-6-il) (1H-indol-1-il) metil) fenol bileşiğinin sentez, spektral karakterizasyon, DFT ve moleküler docking çalışmaları

Öz:

İlaç etken maddesi olarak kullanılan bir alkilaminofenol bileşiğinin sentezi gerçekleştirilmiş ve bileşiğin yapısal analizi deneysel ve teorik olarak incelenmiştir. Teorik hesaplamalar için DFT / B3LYP yöntemi ve 6-311 ++ G (d, p) seti kullanılmıştır. Bileşiğin birçok özelliği; Spektral veriler, bağ uzunluğu, bağ açısı, dihedral açılar, termodinamik parametreler, moleküler yüzey, FMO analizi, doğrusal olmayan optik (NLO) özellikler ve Natural Bond Orbital analizi teorik olarak incelenmiştir. Ayrıca, moleküler doking çalışmaları, başlık bileşiğinin 2RAW proteinine karşı inhibitör aktivite sergilediğini göstermektedir.

Anahtar Kelime: DFT

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	ULAŞ Y (2021). Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. , 133 - 140. 10.32571/ijct.943786
Chicago	ULAŞ Yeliz Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. (2021): 133 - 140. 10.32571/ijct.943786
MLA	ULAŞ Yeliz Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. , 2021, ss.133 - 140. 10.32571/ijct.943786
AMA	ULAŞ Y Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. . 2021; 133 - 140. 10.32571/ijct.943786
Vancouver	ULAŞ Y Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. . 2021; 133 - 140. 10.32571/ijct.943786
IEEE	ULAŞ Y "Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound." , ss.133 - 140, 2021. 10.32571/ijct.943786
ISNAD	ULAŞ, Yeliz. "Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound". (2021), 133-140. https://doi.org/10.32571/ijct.943786

APA	ULAŞ Y (2021). Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. International Journal of Chemistry and Technology (IJCT), 5(2), 133 - 140. 10.32571/ijct.943786
Chicago	ULAŞ Yeliz Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. International Journal of Chemistry and Technology (IJCT) 5, no.2 (2021): 133 - 140. 10.32571/ijct.943786
MLA	ULAŞ Yeliz Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. International Journal of Chemistry and Technology (IJCT), vol.5, no.2, 2021, ss.133 - 140. 10.32571/ijct.943786
AMA	ULAŞ Y Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. International Journal of Chemistry and Technology (IJCT). 2021; 5(2): 133 - 140. 10.32571/ijct.943786
Vancouver	ULAŞ Y Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound. International Journal of Chemistry and Technology (IJCT). 2021; 5(2): 133 - 140. 10.32571/ijct.943786
IEEE	ULAŞ Y "Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound." International Journal of Chemistry and Technology (IJCT), 5, ss.133 - 140, 2021. 10.32571/ijct.943786
ISNAD	ULAŞ, Yeliz. "Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound". International Journal of Chemistry and Technology (IJCT) 5/2 (2021), 133-140. https://doi.org/10.32571/ijct.943786