Tetrel bonds involving a CF<sub>3</sub> group participate in protein–drug recognition: a combined crystallographic and computational study
María de las Nieves Piña, Akshay Kumar Sahu, Antonio Frontera, Himansu S. Biswal, Antonio Bauzá
Abstract
-substituted benzene derivatives were computed to shed light on the substituent effects. Moreover, the TtBs were characterized through several state-of-the-art computational techniques, such as the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interactions plot (NCIplot) methodologies. We believe that the results gathered from our study will be useful for rational drug design and biological communities as well as for further expanding the role of this interaction to biomedical applications.
Topics & Concepts
Intermolecular forceSubstituentProtein Data Bank (RCSB PDB)Atoms in moleculesProtein Data BankNon-covalent interactionsChemistryGroup (periodic table)Computational chemistryCrystallographyAb initioMoleculeAb initio quantum chemistry methodsBioinformaticsChemical physicsStereochemistryHydrogen bondProtein structureOrganic chemistryBiochemistryBiologyCrystallography and molecular interactionsComputational Drug Discovery MethodsChemical Synthesis and Analysis