Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Background: Trans-[Cu (quin)2(EtOH)2], a new copper (II) complex, was characterized using a variety of computational techniques to explore its biological role in pharmacological applications. Methods: The computational methods included density functional theory (DFT), ADMET and molecular docking. Re...

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Bibliographic Details
Main Authors: Rageh K. Hussein, Ahmed M. El-Khayatt, Omar K. Al Duaij, Ahmed M. Alkaoud
Format: Article
Language:English
Published: IMR Press 2023-04-01
Series:Frontiers in Bioscience-Landmark
Subjects:
copper complexes
dft
geometrical structure
homo and lumo
mep
admet
molecular docking
Online Access:https://www.imrpress.com/journal/FBL/28/4/10.31083/j.fbl2804084

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https://www.imrpress.com/journal/FBL/28/4/10.31083/j.fbl2804084

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