[Home ] [Archive]   [ فارسی ]  
:: Main :: About :: Current Issue :: Archive :: Search :: Submit :: Contact ::
:: Volume 30, Issue 4 ( winter 2020) ::
MEDICAL SCIENCES 2020, 30(4): 363-375 Back to browse issues page
Comparison of theoretical effects of encapsulation floxuridine anticancer drug with boron nitride nanotube and carbon nanotube with NBO and QTAIM studies
Sahar Ghahremani1 , Marjaneh Samadizadeh2 , Mehrnoosh Khaleghian 3
1- PhD student in Organic Chemistry, Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran
2- PhD in Organic Chemistry, Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran
3- PhD in Physical Chemistry, Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
Abstract:   (358 Views)
Background: The purpose of using nano-carriers for drugs delivery, such as nanotubes, is slow release of drug and reducing side effects of drugs. Drugs are very active due to their many functional groups. Therefore, reactivity of drug is reduced by being in nanotube field due to electronic resonance of drug with nanotube and it stays longer in body. As a result, less amount of drug is used and fewer side effects occur.
Materials and methods: In present study, boron nitride nanotubes (n = 9, m = 9) with 7 angstroms length and carbon nanotubes (n=9, m=9) with 7 angstroms were used to compare effects of encapsulating anticancer drug Floxuridine with this nanotube. Using density functional theory (DFT) at theoretical level of B3LYP / 6-31G *, structure of drug and BNNT (9, 9-7), CNT (9, 9-7) and nano- drug systems were optimized.
Results: Using optimized structures, spatial parameters such as bond length and bond angels, HOMO-LUMO orbitals, graphs of density of states (DOS), natural bond orbital (NBO), electronic properties, parameters of atoms in molecules (AIM) and molecular electrostatic potential (MEP) were discussed.
Conclusion: Analysis of adsorption energy and thermodynamic functions shows that the process of encapsulation of the drug by both nanotubes is favorable and based on the results of NBO and AIM, BNNT nanotubes are more suitable for encapsulation of fluoxoridine.
Keywords: Boron nitride nanotube, Carbon nanotube, Anticancer drug, Density functional theory (DFT), Natural bond orbital (NBO), Parameters of atoms in molecules (AIM).
Full-Text [PDF 1389 kb]   (138 Downloads)    
Semi-pilot: Experimental | Subject: Chemistry
Received: 2019/12/9 | Accepted: 2020/02/15 | Published: 2020/12/20
Add your comments about this article
Your username or Email:

CAPTCHA



XML   Persian Abstract   Print


Download citation:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:

Ghahremani S, Samadizadeh M, Khaleghian M. Comparison of theoretical effects of encapsulation floxuridine anticancer drug with boron nitride nanotube and carbon nanotube with NBO and QTAIM studies. MEDICAL SCIENCES. 2020; 30 (4) :363-375
URL: http://tmuj.iautmu.ac.ir/article-1-1839-en.html


Volume 30, Issue 4 ( winter 2020) Back to browse issues page
فصلنامه علوم پزشکی دانشگاه آزاد اسلامی واحد پزشکی تهران Medical Science Journal of Islamic Azad Univesity - Tehran Medical Branch
Persian site map - English site map - Created in 0.05 seconds with 30 queries by YEKTAWEB 4280