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
Sumera Zaib, Aliya Ibrar, Marriyam Ramay, Shabab Zahra, Tuncer Hökelek, Jim Simpson, C. John McAdam, Nasser S. Awwad, Hala A. Ibrahium, Antonio Frontera, Imtiaz Khan
Abstract
The antiparallel π-stacked dimer of compound 6 (left) presenting a large dimerization energy (Δ E 5 = −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.
Topics & Concepts
Antiparallel (mathematics)Hydrogen bondSupramolecular chemistryCrystallographyDimerChemistryUreaseCrystal engineeringCrystal (programming language)Crystal structureStereochemistryMoleculeEnzymeOrganic chemistryPhysicsComputer scienceProgramming languageQuantum mechanicsMagnetic fieldSynthesis and Characterization of Heterocyclic CompoundsCrystallography and molecular interactionsPhotochromic and Fluorescence Chemistry