Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies

•Embelin analogs (1-8) were synthesized.•DFT calculations and molecular docking study have carried for the obtained molecules.•Potent compounds were tested for Omicron protease and COX-2 enzyme inhibitory potential. Embelin (2, 5-dihydroxy-3-undecyl-1,4-benzoquinone), a benzoquinone isolated from fr...

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Veröffentlicht in:	Journal of molecular structure 2023-02, Vol.1273, p.134356-134356, Article 134356
Hauptverfasser:	Mathada, Basavarajaiah Suliphuldevara, Basha, N. Jeelan, Karunakar, Prashantha, Periyasamy, Ganga, Somappa, Sasidhar B., Javeed, Mohammad, Vanishree, S.
Format:	Artikel
Sprache:	eng
Schlagworte:	ADME Cyclooxygenase DFT calculations Embelin Molecular docking and SAR study
Online-Zugang:	Volltext
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