scholarly journals Rational design of nanosystems for simultaneous drug delivery and photodynamic therapy by quantum mechanical modeling

Nanoscale ◽  
2019 ◽  
Vol 11 (33) ◽  
pp. 15576-15588 ◽  
Author(s):  
Moloud Kaviani ◽  
Cristiana Di Valentin
Keyword(s):  
Drug Delivery ◽  
Photodynamic Therapy ◽  
Quantum Chemical ◽  
Rational Design ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Quantum Mechanical ◽  
Mechanical Modeling

Multiscale quantum chemical study of dopamine-functionalized TiO2 nanoparticles loaded by doxorubicin with applications in drug delivery and photodynamic therapy.

scholarly journals Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study

2021 ◽  
Vol 28 (1) ◽  
Author(s):  
Hakan S. Sayiner ◽  
Fatma Kandemirli ◽  
Serap Senturk Dalgic ◽  
Majid Monajjemi ◽  
Fatemeh Mollaamin
Keyword(s):  
Drug Delivery ◽  
Carbon Nanotube ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

scholarly journals Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study

2021 ◽  
Author(s):  
Zaid Al-Sawaff ◽  
Fatma Kandemirli ◽  
Serap Senturk Dalgic
Keyword(s):  
Drug Delivery ◽  
Quantum Chemical ◽  
Active Sites ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Basis Set ◽  
Drug Molecules ◽  
Spontaneous Interaction ◽  
Silicon Doped ◽  
Molecular Orbital Analysis

Abstract The aim of this study is to investigate the potential and capability of Si-CNT to detect and adsorb BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drug on the surface of the Si-CNT nanocluster. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory, and then from optimized structures, for each nanoparticle, we selected four stable models for the adsorption of BMSF-BENZ from (Br, N8, N9, N58, O35, O41 and S) active sites on the surface the selected nanoparticle. and Quantum theory of atoms in Molecular Analysis (QTAIM), and Molecular Orbital Analysis (MO) was also established. The calculated results indicate that the distance between nanocluster and drug from the N8 site is lower than from all other locations sites for all investigated nanoparticles, and adsorption of BMSF-BENZ from the N8 site is more favorable especially for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT, is an encouraging adsorbent for this drug as Eads of BMSF-BENZ/Si-CNT complexes are (-5.15, -24.21, -8.22, -17.03, -13.16, -2.22, -12.70) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms. Si-CNT can be used as an amperometric sensor to detect the BMSF-BENZ drug molecule. Thus, we propose that the Si-CNT can be a promising candidate as a drug delivery vehicle for BMSF-BENZ drug molecules.

Rydberg transitions as a probe for structural changes and phase transition at polymer surfaces: an ATR-FUV-DUV and quantum chemical study of poly(3-hydroxybutyrate) and its nanocomposite with graphene

2018 ◽  
Vol 20 (13) ◽  
pp. 8859-8873 ◽  
Author(s):  
Krzysztof B. Beć ◽  
Yusuke Morisawa ◽  
Kenta Kobashi ◽  
Justyna Grabska ◽  
Ichiro Tanabe ◽  
...  
Keyword(s):  
Phase Transition ◽  
Quantum Chemical ◽  
Structural Changes ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Polymer Surfaces ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Rydberg Transitions

ATR-FUV-DUV (145–300 nm; 8.55–4.13 eV) and quantum mechanical calculations study of PHB and its nanocomposite with graphene.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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