Centroid⋯centroid and hydrogen bond interactions as robust supramolecular units for crystal engineering: X-ray crystallographic, computational and urease inhibitory investigations of 1,2,4-triazolo[3,4-a]phthalazines

Autor:	Sumera Zaib, Aliya Ibrar, Marriyam Ramay, Shabab Zahra, Tuncer Hökelek, Jim Simpson, Christopher John McAdam, Nasser S. Awwad, Hala A. Ibrahium, Antonio Frontera, Imtiaz Khan
Rok vydání:	2022
Předmět:	General Materials Science General Chemistry Condensed Matter Physics
Zdroj:	CrystEngComm. 24:5324-5339
ISSN:	1466-8033
Popis:	The antiparallel π-stacked dimer of compound 6 (left) presenting a large dimerization energy (ΔE5 = −11.2 kcal mol−1) and confirming its relevance in the solid state of compound 6. 3D binding mode of 6 (right) docked in the catalytic domain of urease.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8e0618e238b36e63bf69f0626dd0d7fa https://doi.org/10.1039/d2ce00351a Zobrazit plný text záznamu