Citation: Sheikhi MASOOME, Shahab SIYAMAK, Alhosseini Almodarresiyeh HORA, Khaleghian MEHRNOOSH, Kumar RAKESH, Strogova ALEKSANDRA. Theoretical Study of Adsorption Behavior of Vemurafenib Drug over BNNT(5,5-9) as a Factor of Drug Delivery: a DFT Study[J]. Chinese Journal of Structural Chemistry, ;2020, 39(8): 1422-1436. doi: 10.14102/j.cnki.0254–5861.2011–2473 shu

Theoretical Study of Adsorption Behavior of Vemurafenib Drug over BNNT(5,5-9) as a Factor of Drug Delivery: a DFT Study

a.
Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran
b.
Belarusian State University, ISEI BSU, Minsk, Republic of Belarus
c.
Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 13 Surganov Str., Minsk 220072, Republic of Belarus
d.
Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 36 Skarina Str., Minsk 220141, Republic of Belarus
e.
Department of Materials and Metallurgy Engineering, Meybod University, Meybod, Iran
f.
Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
g.
Department of Chemistry, MCM DAV College Kangra Himachal Pradesh 176001 (India)

Corresponding author: Sheikhi MASOOME, m.sheikhi2@gmail.com Shahab SIYAMAK, siyamak.shahab@yahoo.com
Received Date: 28 May 2019
Accepted Date: 10 June 2020

Fund Project:

Figures(7)

In this research, a density functional theory (DFT) calculation was performed for investigation adsorption behavior of the anticancer drug Vemurafenib on BNNT(5,5-9) by using the M06-2X/6-31G* level of theory in the solvent water. The electronic spectra of the Vemurafenib drug, BNNT(5,5-9) and complex BNNT(5,5-9)/Vemurafenib in solvent water were calculated by Time Dependent Density Functional Theory (TD-DFT) for the study of adsorption effect. The non-bonded interaction effects of the Vemurafenib drug with BNNT(5,5-9) on the electronic properties, natural charges and chemical shift tensors have been also detected. The results display the change in title parameters after process adsorption. According to the natural bond orbital (NBO) results, the molecule Vemurafenib and BNNT(5,5-9) play as both electron donor and acceptor at the complex BNNT(5,5-9)/Vemurafenib. On the other hand, the charge transfer occurs between the bonding, antibonding or nonbonding orbitals in two molecules drug and BNNT. As a consequence, BNNT(5,5-9) can be considered as a drug delivery system for the transportation of Vemurafenib as anticancer drug within the biological systems.
- vemurafenib,
- BNNT(5,5-9),
- DFT,
- charge transfer,
- NBO
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