1403/02/05
محمد سلیمان نژاد

محمد سلیمان نژاد

مرتبه علمی: استاد
ارکید: https://orcid.org/0000-0003-0617-8689
تحصیلات: دکترای تخصصی
اسکاپوس: 6701740031
دانشکده: دانشکده علوم پایه
نشانی: دانشگاه اراک، گروه شیمی
تلفن:

مشخصات پژوهش

عنوان
Potential of B24N24 nanocluster for sensing and delivering aloe-emodin anticancer drug: A DFT study
نوع پژوهش
مقاله چاپ‌شده
کلیدواژه‌ها
Drug delivery; sensor; aloe-emodin, B24N24 nanocage.
سال 1401
مجله Journal of Molecular Structure
شناسه DOI
پژوهشگران محمد سلیمان نژاد ، رضوان غلامی

چکیده

In the present research, the adsorption and release of aloe-emodin anticancer drug on the B24N24 nanocage has been reported in the gas phase and water media at generalized gradient approximation with Perdew, Burke, and Ernzerhof functional using double numerical basis sets and polarization function. The interaction between B24N24 nanocage and aloe-emodin drug shows that adsorption energies of the aloe-emodin drug on B24N24 nanocage for the most stable complexes are -0.87 to -0.75 eV in the gas phase and water media, respectively. The aloe-emodin adsorption caused a notable change in the band gap of the B24N24 nanocage in the studied complexes. Aloe-emodin drug binding to B24N24 also significantly increased the dipole moment of the drug carrier, which is a desirable property for drug delivery in biological environments. Aloe-emodin drugs can be released from the nanocage in the presence of an external electric field along the Y-axis. The study results show that the B24N24 nanocage may be a potential carrier for delivering aloe-emodin drugs.