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

Structural analysis and docking studies of three adamantane-linked 1,2,4-triazole N-Mannich bases (1–3) are presented. Compounds 1, 2 and 3 crystallized in the monoclinic P2(1)/c, P2(1) and P2(1)/n space groups, respectively. Crystal packing of 1 was stabilized by intermolecular C-H⋯O interactions,...

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Detalles Bibliográficos
Autores principales: Al-Wahaibi, Lamya H., Macías, Mario A., Blacque, Olivier, Zondagh, Luke S., Joubert, Jacques, Thamotharan, Subbiah, Percino, María Judith, Mohamed, Ahmed A. B., El-Emam, Ali A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9658560/
https://www.ncbi.nlm.nih.gov/pubmed/36364230
http://dx.doi.org/10.3390/molecules27217403

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9658560/
https://www.ncbi.nlm.nih.gov/pubmed/36364230
http://dx.doi.org/10.3390/molecules27217403

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