Comparison of theoretical effects of encapsulation floxuridine anticancer drug with boron nitride nanotube and carbon nanotube with NBO and QTAIM studies

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

GHAHREMANI SAHAR; SAMADIZADEH MARJANEH; KHALEGHIAN MEHRNOOSH

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: MEDICAL SCIENCES JOURNAL OF ISLAMIC AZAD UNIVERSITY Year:2021 | Volume:30 | Issue:4 Page(s): 363-375

Download Full-Text

Persian Verion

View:

280

Download:

Cites:

Information Journal Paper

Title

Comparison of theoretical effects of encapsulation floxuridine anticancer drug with boron nitride nanotube and carbon nanotube with NBO and QTAIM studies

Author(s)

GHAHREMANI SAHAR | SAMADIZADEH MARJANEH | KHALEGHIAN MEHRNOOSH | Issue Writer Certificate

Keywords

Boron nitride nanotube

Carbon nanotube

Anticancer drug

Density functional theory (DFT)

Natural bond orbital (NBO)

Parameters of atoms in molecules (AIM)

Abstract

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, HOMOLUMO 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.

Cites

No record.

References

No record.

Cite

APA: Copy

GHAHREMANI, SAHAR, SAMADIZADEH, MARJANEH, & KHALEGHIAN, MEHRNOOSH. (2021). Comparison of theoretical effects of encapsulation floxuridine anticancer drug with boron nitride nanotube and carbon nanotube with NBO and QTAIM studies. MEDICAL SCIENCES JOURNAL OF ISLAMIC AZAD UNIVERSITY, 30(4 ), 363-375. SID. https://sid.ir/paper/966961/en

Vancouver: Copy

GHAHREMANI SAHAR, SAMADIZADEH MARJANEH, KHALEGHIAN MEHRNOOSH. Comparison of theoretical effects of encapsulation floxuridine anticancer drug with boron nitride nanotube and carbon nanotube with NBO and QTAIM studies. MEDICAL SCIENCES JOURNAL OF ISLAMIC AZAD UNIVERSITY[Internet]. 2021;30(4 ):363-375. Available from: https://sid.ir/paper/966961/en

IEEE: Copy

SAHAR GHAHREMANI, MARJANEH SAMADIZADEH, and MEHRNOOSH KHALEGHIAN, “Comparison of theoretical effects of encapsulation floxuridine anticancer drug with boron nitride nanotube and carbon nanotube with NBO and QTAIM studies,” MEDICAL SCIENCES JOURNAL OF ISLAMIC AZAD UNIVERSITY, vol. 30, no. 4 , pp. 363–375, 2021, [Online]. Available: https://sid.ir/paper/966961/en

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans

No record.

Recommended Workshops