Two adamantan-1-amine-based scaffolds: Synthesis, crystallographic synthons, TD/DFT calculations, in-depth molecular docking/ADME/T simulations, and shedding light on antibacterial/fungal activities

Two adamantan-1-amine-based scaffolds: Synthesis, crystallographic synthons, TD/DFT calculations, in-depth molecular docking/ADME/T simulations, and shedding light on antibacterial/fungal activities

This work synthesized and structurally characterized the two adamantan-1-amine-based compounds, C10H18N2O3 (1) and C21H23NO (2), reacting with adamantan-1-amine, copper nitrate and 2-hydroxy-1-napthaldehyde in methanol. 1 has a nitrate blue salt-like structure, while 2 has a yellow azomethine-bonded...

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Bibliographic Details
Main Authors: Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Burak Tüzün, Dipankar Sutradhar, Sourav Roy
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Results in Chemistry
Subjects:
Adamantan-1-amine
DFT
AIM/NCI
Docking
ADME/T
Antibacterial/Fungal
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715623004678

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http://www.sciencedirect.com/science/article/pii/S2211715623004678

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