دانشگاه سیستان و بلوچستان

  اخبار و اعلانات

 آمار

تعداد نشریات33
تعداد شماره‌ها776
تعداد مقالات7,517
تعداد مشاهده مقاله12,625,002
تعداد دریافت فایل اصل مقاله8,528,198
Mohammadi, Kosar, Nikoofard, Hossein, Sargolzaei, Mohsen. (1402). A theoretical study of the separation of enantiomers of the drug modafinil by nanotubes: molecular docking simulations and density functional theory. نشریه علمی دانشگاه سیستان و بلوچستان, 12(1), 27-39. doi: 10.22111/cnmst.2025.51911.1261
Kosar Mohammadi; Hossein Nikoofard; Mohsen Sargolzaei. "A theoretical study of the separation of enantiomers of the drug modafinil by nanotubes: molecular docking simulations and density functional theory". نشریه علمی دانشگاه سیستان و بلوچستان, 12, 1, 1402, 27-39. doi: 10.22111/cnmst.2025.51911.1261
Mohammadi, Kosar, Nikoofard, Hossein, Sargolzaei, Mohsen. (1402). 'A theoretical study of the separation of enantiomers of the drug modafinil by nanotubes: molecular docking simulations and density functional theory', نشریه علمی دانشگاه سیستان و بلوچستان, 12(1), pp. 27-39. doi: 10.22111/cnmst.2025.51911.1261
Mohammadi, Kosar, Nikoofard, Hossein, Sargolzaei, Mohsen. A theoretical study of the separation of enantiomers of the drug modafinil by nanotubes: molecular docking simulations and density functional theory. نشریه علمی دانشگاه سیستان و بلوچستان, 1402; 12(1): 27-39. doi: 10.22111/cnmst.2025.51911.1261

A theoretical study of the separation of enantiomers of the drug modafinil by nanotubes: molecular docking simulations and density functional theory

Challenges in Nano and Micro Scale Science and Technology
مقاله 4، دوره 12، شماره 1، خرداد 2024، صفحه 27-39    اصل مقاله (1.2 M)
نوع مقاله: Review Paper
شناسه دیجیتال (DOI): 10.22111/cnmst.2025.51911.1261
نویسندگان
Kosar Mohammadi1؛ Hossein Nikoofard1؛ Mohsen Sargolzaei* 2
1Faculty of Chemistry, Shahrood University of Technology, Shahrood, IRAN
2Shahrood university of technology, Shahrood, Iran
چکیده
The separation of drug enantiomers is crucial in the pharmaceutical industry, as each enantiomer can exhibit different biological activities. Modafinil is a racemic drug, with the R enantiomer being primarily responsible for its pharmacological effects. The main objective of this study was to identify a suitable carbon nanotube (CNT) structure to effectively separate the enantiomers of Modafinil.
Molecular docking simulations were performed to investigate the binding of Modafinil enantiomers with various chiral CNTs (7,6), (8,7), (9,8), and (10,9) with lengths ranging from 11 to 15 Angstroms. Molecular docking simulations showed that the CNT (8,7) with a length of 15 Angstroms could effectively separate the S and R enantiomers of Modafinil. The R enantiomer was adsorbed on the surface of the CNT, with a binding energy of -3.49 kcal/mol, while the S enantiomer was located inside the nanotube, with a binding energy of -4.34 kcal/mol.
Density functional theory (DFT) calculations at the B3LYP/6-31G level were then employed to optimize the structures and investigate the interactions of the drug enantiomers with the selected CNT. Density functional theory (DFT) calculations revealed that the R enantiomer had a higher binding energy compared to the S enantiomer, indicating better stability upon adsorption on the CNT surface. Further analysis of electronic properties, including frontier orbital energies, reactivity descriptors, Mulliken atomic charges, dipole moments, and molecular electrostatic potentials, provided insights into the differences in the behavior and interactions of the two Modafinil enantiomers with the CNT.
کلیدواژه‌ها
Modafinil؛ enantiomer؛ Enantiomer separation؛ Adsorption and stability؛ Chiral carbon nanotube
آمار
تعداد مشاهده مقاله: 37
تعداد دریافت فایل اصل مقاله: 15


سامانه مدیریت نشریات علمی. طراحی و پیاده سازی از سیناوب