Ligand-Receptor Interactions of Lamivudine: A View from Charge Density Study and QM/MM Calculations.

ABSTRACT: The nature and strength of interactions for an anti-HIV drug, Lamivudine, were studied in a pure crystal form of the drug and the ligand-receptor complexes. High-resolution single-crystal X-ray diffraction studies of the tetragonal polymorph allowed the drug's experimental charge density distribution in the solid state to be obtained. The QM/MM calculations were performed for a simplified model of the Lamivudine complex with deoxycytidine kinase (two complexes with different binding modes) to reconstruct the theoretical charge density distribution. The peculiarities of intramolecular interactions were compared with previously reported data for an isolated molecule. Intermolecular interactions were revealed within the quantum theory of 'Atoms in Molecules', and their contribut

SUBMITTER: Korlyukov AA 

PROVIDER: S-EPMC10045540 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature