Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 55009 10.29039/rusjbpc.2022.0509 Моделирование в биофизике Modelling in biophycis Моделирование в биофизике THEORETICAL QUANTUM-CHEMICAL SIMULATION OF THE STRUCTURE AND PROPERTIES OF CARNOSINE DIPEPTIDE BY THE DFT METHOD Теоретическое квантово-химическое моделирование структуры и свойств дипептида карнозина методом DFT Демухамедова С. Д. Demukhamedova S. D. svetlanabest@mail.ru Бакинский государственный университет Баку Азербайджан Baku State University Baku Azerbaijan 25 06 2022 25 06 2022 7 2 241 250 20 06 2022 20 06 2022 https://rusjbpc.ru/en/nauka/article/55009/view

В работе квантовохимическим методом в рамках теории функционала электронной плотности DFT с гибридным трехпараметрическим функционалом B3LYP исследовано пространственное и электронное строение природного дипептида карнозина в таутомерной форме N3H его имидазольного кольца в газовой и в водной средах. Для расчета использовалcя достаточно надежный и экономичный по времени расчета расширенный базисный набор с учетом поляризационных и диффузных функций 6-31+G (d, p). Все вычисления выполнены с использованием пакета прикладных компьютерных программ Gaussian 09. Для визуализации полученных результатов использована программа GaussView 6.0.16. Получены геометрические параметры, значения электронной энергии, энергии HOMO и LUMO орбиталей и энергетический зазор между ними, дескрипторы реакционной способности, значения дипольных моментов, величины парциальных зарядов на атомах и теоретические ИК спектры для газовой и водной сред. Расчеты показывают, что предложенная модель молекулы образует стабильную структуру. Стабилизация полученной структуры обеспечена за счет образования нековалентных взаимодействий в дипептиде. Карты молекулярного электростатического потенциала MEP построены для определения потенциальных сайтов связывания. Для исследования переноса заряда и внутримолекулярных взаимодействий, определяющих стабильность молекулы, был проведен анализ орбиталей естественных связей (NBO). Проанализированы структурные перестройки и изменения различных параметров в зависимости от диэлектрической проницаемости среды.

The spatial and electronic structure of the natural carnosine dipeptide in the N3H tautomeric form of its imidazole ring in gas and water environment was studied by the quantum-chemical method in the framework of the electron density functional theory (DFT) with the three-parameter B3LYP hybrid functional. The sufficiently reliable and time-saving extended basis set, taking into account the polarization and diffuse functions 6-31+G (d, p) was used for calculations. All calculations were carried our using the Gaussian 09 software package. GaussView 6.0.16 was used to visualize the obtained results. Geometrical parameters, values of electronic energy, energies of HOMO and LUMO orbitals and the energy gap between them, reactivity descriptors, values of dipole moments, partial charges on atoms, and theoretical IR spectra for gaseous and aqueous media are obtained. Calculations show that the proposed model of the molecule forms a stable structure. The resulting structure is stabilized due to non-covalent interactions in the dipeptide. Molecular electrostatic potential maps (MEP) are constructed to identify potential binding sites. To study the charge transfer and intramolecular interactions that determine the stability of the molecule, an analysis of natural bond orbitals (NBOs) was carried out. Structural rearrangements and changes in various parameters depending on the dielectric constant of the medium are analyzed.

 карнозин структура дескрипторы реактивности НБО анализ ИК спектры carnosine structure reactivity descriptors NBO analysis IR spectra

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