Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole <i>N</i>-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, <i>In Silico</i> 11β-HSD1 Molecular Docking and ADMET Prediction

Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole <i>N</i>-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, <i>In Silico</i> 11β-HSD1 Molecular Docking and ADMET Prediction

Structural analysis and docking studies of three adamantane-linked 1,2,4-triazole <i>N</i>-Mannich bases (<b>1</b>–<b>3</b>) are presented. Compounds <b>1</b>, <b>2</b> and <b>3</b> crystallized in the monoclinic <i>P</...

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Bibliographic Details
Main Authors: Lamya H. Al-Wahaibi, Mario A. Macías, Olivier Blacque, Luke S. Zondagh, Jacques Joubert, Subbiah Thamotharan, María Judith Percino, Ahmed A. B. Mohamed, Ali A. El-Emam
Format: Article
Language:English
Published: MDPI AG 2022-10-01
Series:Molecules
Subjects:
adamantane
1,2,4-triazole
single crystal X-ray
Hirshfeld surface analysis
molecular docking
ADMET prediction
Online Access:https://www.mdpi.com/1420-3049/27/21/7403

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https://www.mdpi.com/1420-3049/27/21/7403

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