Matches in SemOpenAlex for { <https://semopenalex.org/work/W4322775380> ?p ?o ?g. }
- W4322775380 endingPage "743" @default.
- W4322775380 startingPage "743" @default.
- W4322775380 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 contributions to the total crystal energy or ligand-receptor binding energy were evaluated. It was demonstrated that the crystal field effect weakened the intramolecular interactions. Overall, the energies of intermolecular interactions in ligand-receptor complexes (320.1-394.8 kJ/mol) were higher than the energies of interactions in the crystal (276.9 kJ/mol) due to the larger number of hydrophilic interactions. In contrast, the sum of the energies of hydrophobic interactions was found to be unchanged. It was demonstrated by means of the Voronoi tessellation that molecular volume remained constant for different molecular conformations (250(13) Å3) and increased up to 399 Å3 and 521(30) Å3 for the Lamivudine phosphate and triphosphate." @default.
- W4322775380 created "2023-03-03" @default.
- W4322775380 creator A5001337446 @default.
- W4322775380 creator A5050185499 @default.
- W4322775380 creator A5056067121 @default.
- W4322775380 creator A5065337282 @default.
- W4322775380 creator A5071412549 @default.
- W4322775380 creator A5086502284 @default.
- W4322775380 date "2023-03-01" @default.
- W4322775380 modified "2023-10-14" @default.
- W4322775380 title "Ligand-Receptor Interactions of Lamivudine: A View from Charge Density Study and QM/MM Calculations" @default.
- W4322775380 cites W1969360633 @default.
- W4322775380 cites W1973097630 @default.
- W4322775380 cites W1978643600 @default.
- W4322775380 cites W1981111904 @default.
- W4322775380 cites W1984486288 @default.
- W4322775380 cites W1985292903 @default.
- W4322775380 cites W1990170643 @default.
- W4322775380 cites W1992178086 @default.
- W4322775380 cites W1995132344 @default.
- W4322775380 cites W1998297856 @default.
- W4322775380 cites W2000740634 @default.
- W4322775380 cites W2003191834 @default.
- W4322775380 cites W2015432096 @default.
- W4322775380 cites W2021037491 @default.
- W4322775380 cites W2027357536 @default.
- W4322775380 cites W2028323632 @default.
- W4322775380 cites W2034554477 @default.
- W4322775380 cites W2034863684 @default.
- W4322775380 cites W2037308395 @default.
- W4322775380 cites W2042372859 @default.
- W4322775380 cites W2050449953 @default.
- W4322775380 cites W2052030759 @default.
- W4322775380 cites W2059205366 @default.
- W4322775380 cites W2062351773 @default.
- W4322775380 cites W2063891236 @default.
- W4322775380 cites W2070391411 @default.
- W4322775380 cites W2083635440 @default.
- W4322775380 cites W2084847577 @default.
- W4322775380 cites W2087387169 @default.
- W4322775380 cites W2090481167 @default.
- W4322775380 cites W2102060985 @default.
- W4322775380 cites W2104919283 @default.
- W4322775380 cites W2115799627 @default.
- W4322775380 cites W2123610775 @default.
- W4322775380 cites W2132454074 @default.
- W4322775380 cites W2132525235 @default.
- W4322775380 cites W2154602394 @default.
- W4322775380 cites W2184288241 @default.
- W4322775380 cites W2221275139 @default.
- W4322775380 cites W2320953075 @default.
- W4322775380 cites W2328906361 @default.
- W4322775380 cites W2331922479 @default.
- W4322775380 cites W2485916636 @default.
- W4322775380 cites W2522394571 @default.
- W4322775380 cites W2594725344 @default.
- W4322775380 cites W2762588612 @default.
- W4322775380 cites W2793269587 @default.
- W4322775380 cites W2800771479 @default.
- W4322775380 cites W2801326133 @default.
- W4322775380 cites W2809641811 @default.
- W4322775380 cites W2810844331 @default.
- W4322775380 cites W2900848910 @default.
- W4322775380 cites W2908505453 @default.
- W4322775380 cites W2922004927 @default.
- W4322775380 cites W2972816592 @default.
- W4322775380 cites W2995085146 @default.
- W4322775380 cites W3016148006 @default.
- W4322775380 cites W3100488421 @default.
- W4322775380 cites W3110238591 @default.
- W4322775380 cites W4252952648 @default.
- W4322775380 doi "https://doi.org/10.3390/biomedicines11030743" @default.
- W4322775380 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36979722" @default.
- W4322775380 hasPublicationYear "2023" @default.
- W4322775380 type Work @default.
- W4322775380 citedByCount "1" @default.
- W4322775380 countsByYear W43227753802023 @default.
- W4322775380 crossrefType "journal-article" @default.
- W4322775380 hasAuthorship W4322775380A5001337446 @default.
- W4322775380 hasAuthorship W4322775380A5050185499 @default.
- W4322775380 hasAuthorship W4322775380A5056067121 @default.
- W4322775380 hasAuthorship W4322775380A5065337282 @default.
- W4322775380 hasAuthorship W4322775380A5071412549 @default.
- W4322775380 hasAuthorship W4322775380A5086502284 @default.
- W4322775380 hasBestOaLocation W43227753801 @default.
- W4322775380 hasConcept C115624301 @default.
- W4322775380 hasConcept C116569031 @default.
- W4322775380 hasConcept C121332964 @default.
- W4322775380 hasConcept C147597530 @default.
- W4322775380 hasConcept C150708132 @default.
- W4322775380 hasConcept C152365726 @default.
- W4322775380 hasConcept C166950319 @default.
- W4322775380 hasConcept C170493617 @default.
- W4322775380 hasConcept C170751736 @default.
- W4322775380 hasConcept C178790620 @default.
- W4322775380 hasConcept C185592680 @default.
- W4322775380 hasConcept C199360897 @default.
- W4322775380 hasConcept C22499117 @default.