Tegafur and lamivudine complexes with MoS2: Structures, interaction energies, and vibrational spectra
DOI (Low Temperature Physics):
https://doi.org/10.1063/10.0043344Ключові слова:
molybdenum disulfide, tegafur, lamivudine, conformers, stacked complexes, covalently bonded complexes, quantum mechanical calculations, DFT, IR spectra, Raman spectra, Wiberg bond indicesАнотація
Досліджено структури, енергії взаємодії та коливальні спектри комплексів двох молекул лікарських засобів (ламівудину та тегафуру) з MoS2, а також з MoS2, що містить поверхневі точкові дефекти. Оцінено потенціал MoS2 як платформи для доставки лікарських засобів, таких як тегафур та ламівудин. Вичерпний пошук конформерів тегафуру та ламівудину проведено за допомогою методу MP2/aug-cc-pVDZ. Знайдено чотири конформери тегафуру та шістнадцять конформерів ламівудину. Розрахунки комплексів MoS2 з найбільш стабільними конформерами молекул, що досліджуються, проведено за допомогою методу DFT/M06-2X. Продемонстровано можливість утворення стекінг-комплексів, а також комплексів з утворенням координаційних зв’язків. Комплекси з незбуреною поверхнею MoS2 стабілізуються лише стекінг-взаємодією та мають відносно низькі за абсолютними значеннями енергії взаємодії. Врахування водного середовища значно послаблює стекінг-взаємодію приблизно до –2 ккал/моль. Для комплексів, стабілізованих координаційними зв’язками, енергії взаємодії знаходяться в діапазоні від –90 до –40 ккал/моль. Цього достатньо для зв’язування молекул тегафуру та ламівудину, навіть з урахуванням ослаблення взаємодії у воді приблизно до –20 ккал/моль. Аналіз коливальних спектрів комплексів те гафуру та ламівудину з MoS2 дозволив визначити їхні спектральні маркери.
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