Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-<i>b</i>][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations
Lamya H. Al-Wahaibi, Karthikeyan Sekar, Olivier Blacque, Amal A. El‐Masry, Hanan M. Hassan, M. Judith Percino, Ali A. El‐Emam, Subbiah Thamotharan
Abstract
. The in vitro experiments suggest that both compounds showed selectivity against COX-2 targets rather than COX-1. Molecular docking analysis showed the binding pose of the compounds at the active sites of COX-1/2 enzymes.
Topics & Concepts
Intermolecular forceHydrogen bondNon-covalent interactionsChemistrySupramolecular chemistryCrystallographyStackingSupramolecular assemblyCrystal structureChalcogenDensity functional theoryMoleculeStereochemistryComputational chemistryOrganic chemistrySynthesis and biological activitySynthesis and Characterization of Heterocyclic CompoundsPhenothiazines and Benzothiazines Synthesis and Activities