DFT Study on the Interaction of Lenalidomide Anticancer Drug on the Surface of B12N12 Nanocluster

2021 ◽  
Vol 18 ◽  
Author(s):  
Shamsa Sharifi ◽  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani ◽  
Rakesh Kumar
Keyword(s):  
Electrical Conductivity ◽  
Charge Transfer ◽  
Active Sites ◽  
Calculated Data ◽  
The Other ◽  
Quantum Calculations ◽  
Covalent Character ◽  
Solvent Water ◽  
Td Dft ◽  
A Charge

: The adsorption of the Lenalidomide (LNA) drug on the surface of the B12N12 nanocluster has been studied using DFT and TD-DFT calculations. The quantum calculations have been performed at the B3LYP/6-311+G** level of theory in the solvent water. The change of DM also displays a charge transfer between LNA and nanocluster. The adsorption of the LNA drug from the O1 atom on the B12N12 nanocluster leads to higher electrical conductivity due to the low Eg rather than the other active sites. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds are between 0.5 and 1, confirming the partially covalent character. The values of LOL and ELF are low in the region between the nitrogen and oxygen atoms of LAN and B12N12, which show that the interactions have mainly non-covalent character. The calculated data revealed that the B12N12 nanocluster can be an appropriate biomedical carrier for the delivery of LNA drugs.

DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B12N12 nanocluster

2022 ◽  
pp. 1-16
Author(s):  
Ebrahim Balali ◽  
Sara Sandi ◽  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani
Keyword(s):  
Electrical Conductivity ◽  
Charge Transfer ◽  
Bathochromic Shift ◽  
Calculated Data ◽  
Quantum Calculations ◽  
Covalent Character ◽  
Solvent Water ◽  
Td Dft ◽  
Biomedical System ◽  
A Charge

The adsorption of the Zejula drug on the surface of B12N12 nanocluster has studied using DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311 + + G(d,p) level of theory in the solvent water. The adsorption of the Zejula from N13 atom on the B12N12 leads to the higher electrical conductivity due to the low Eg rather. The change of DM also displays a charge transfer between Zejula and nanocluster. The UV absorption and IR spectra were calculated. The adsorption of Zejula drug over B12N12 nanocluster in the complexes Zejula/B12N12 can be considered as a bathochromic shift. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds confirming the electrostatic and partial covalent character. The values of LOL and ELF confirm that the interactions are dominated by electrostatic interaction contributions. The calculated data reveal the B12N12 nanocluster can be appropriate as a biomedical system for the delivery of Zejula drug.

Encapsulation of anticancer drug Ibrance into the CNT(8,8-7) nanotube: A study based on DFT method

2022 ◽  
pp. 1-19
Author(s):  
Ziba Tavakoli ◽  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani ◽  
Batool Sheikhi ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Charge Transfer ◽  
Anticancer Drug ◽  
Dft Calculation ◽  
Dft Method ◽  
The Other ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Td Dft ◽  
Electron Donor And Acceptor

In this research, a DFT calculation was performed for study to investigate the encapsulation of the anticancer drug Ibrance into CNT(8,8-7) by using M062X/6-311G * level of theory in the solvent water. TD-DFT method was used to compute the electronic spectra of the Ibrance drug, CNT(8,8-7) and complex CNT(8,8-7)/Ibrance in aqueous medium for the study of non-bonded interaction effect. The non-bonded interaction effects of Ibrance drug with CNT(8,8-7) on the electronic properties and natural charges have been also studied. The results display the change in title parameters after process adsorption. According to NBO results, the molecule Ibrance and CNT(8,8-7) play as both electron donor and acceptor at the complex CNT(8,8-7)/Ibrance. Charge transfer, on the other hand, occurs between the bonding, antibonding, or nonbonding orbitals of Ibrance drug and CNT (8,8-7). According to QTAIM analysis and the LOL and ELF values, all intermolecular bonds in the complex are non-covalent in nature. As a result, CNT(8,8-7) can be thought of as a drug delivery system for transporting Ibrance as an anticancer drug within biological systems.

Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives

2021 ◽  
pp. 1-16
Author(s):  
Ebrahim Balali ◽  
Sanaz Davatgaran ◽  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani
Keyword(s):  
Drug Carrier ◽  
Nbo Analysis ◽  
Uv Spectra ◽  
Basis Set ◽  
Carrier System ◽  
Adsorption Effect ◽  
Solvent Water ◽  
Td Dft ◽  
A Charge ◽  
Drug Carrier System

The adsorption of Doxepin (DOX) drug on the surfaces of B12N12 and Al12N12 nanoclusters was studied by using DFT and TD-DFT calculations at the B3PW91 method and 6–31 + G * basis set in the solvent (water). The adsorption effect of the DOX drug on the bond lengths, electronic properties, and dipole moment of the B12N12 and Al12N12 nanoclusters was studied. The change in λ max was assessed by an investigation of calculated UV spectra. NBO analysis displayed a charge transfer between DOX and two nanoclusters. The LOL and ELF values of the B–N bond are the greater than B–O, Al–O, and Al–N bonds, confirming stronger interaction between the boron atom of B12N12 nanocluster and the nitrogen atom of the DOX drug. It is found that the B12N12 nanocluster can be suitable as a drug carrier system for the delivery of DOX drug. The results of our study can be used to design a suitable carrier for the DOX drug.

A charge transfer complex nematic liquid crystalline gel with high electrical conductivity

2014 ◽  
Vol 116 (15) ◽  
pp. 154902 ◽  
Author(s):  
R. Bhargavi ◽  
Geetha G. Nair ◽  
S. Krishna Prasad ◽  
R. Majumdar ◽  
Braja G. Bag
Keyword(s):  
Electrical Conductivity ◽  
Charge Transfer ◽  
Liquid Crystalline ◽  
Charge Transfer Complex ◽  
High Electrical Conductivity ◽  
Liquid Crystalline Gel ◽  
A Charge

Radiation-induced reactions with cellulose. V. Mechanism studies of copolymerization with styrene in non-wetting solvents

1968 ◽  
Vol 21 (2) ◽  
pp. 397 ◽  
Author(s):  
S Dilli ◽  
JL Garnett
Keyword(s):  
Charge Transfer ◽  
Methyl Methacrylate ◽  
Active Sites ◽  
Radical Scavenging ◽  
Monomer Concentration ◽  
Oxygen Effect ◽  
Grafting Reactions ◽  
Radiation Induced ◽  
A Charge ◽  
Radiation Induced Grafting

A study is reported of the radiation-induced grafting of the monomers styrene, methyl methacrylate, vinyl acetate, 2- and 4-vinylpyridine to cellulose in solvents of the cellulose non-wetting type. Generally, poor grafting yields were achieved irrespective of the variables such as dose rate, total dose, and monomer concentration. Under certain conditions, an oxygen effect on the grafting reactions was observed. The results have been interpreted in terms of possible radical scavenging reactions, in particular, a charge-transfer theory, and the limited access of the monomer in these solvents to the active sites within the trunk polymer. The inclusion of small amounts of methanol in the solvent is shown to enhance the grafting yields.

scholarly journals DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1491
Author(s):  
Ronald L. Birke ◽  
John R. Lombardi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Raman Scattering ◽  
Density Functional ◽  
Resonance Raman ◽  
Cooh Group ◽  
Long Distance ◽  
Functional Theory ◽  
Td Dft ◽  
A Charge

Raman spectroscopy is an important method for studying the configuration of Ru bipyridyl dyes on TiO2. We studied the [Ru(II)(4,4′-COOH-2,2′-bpy)2(NCS)2)] dye (N3) adsorbed on a (TiO2)5 nanoparticle using Density Functional Theory, DFT, to optimize the geometry of the complex and to simulate normal Raman scattering, NRS, for the isolated N3 and the N3–(TiO2)5 complex. Two configurations of N3 are found on the surface both anchored with a carboxylate bridging bidentate linkage but one with the two NCS ligands directed away from the surface and one with one NSC tilted away and the other NCS interacting with the surface. Both configurations also had another –COOH group hydrogen bonded to a Ti-O dangling bond. These configurations can be distinguished from each other by Raman bands at 2104 and 2165 cm−1. The former configuration has more intense Normal Raman Scattering, NRS, on TiO2 surfaces and was studied with Time-Dependent Density Functional Theory, TD-DFT, frequency-dependent Raman simulations. Pre-resonance Raman spectra were simulated for a Metal to Ligand Charge Transfer, MLCT, excited state and for a long-distance CT transition from N3 directly to (TiO2)5. Enhancement factors for the MLCT and long-distance CT processes are around 1 × 103 and 2 × 102, respectively. A Herzberg–Teller intensity borrowing mechanism is implicated in the latter and provides a possible mechanism for the photo-injection of electrons to titania surfaces.

Synthesis and Photochemical Properties of Re(I) Tricarbonyl Complexes Bound to Thione and Thiazole-2-ylidene Ligands

2020 ◽  
Author(s):  
Matthew Stout ◽  
Brian Skelton ◽  
Alexandre N. Sobolev ◽  
Paolo Raiteri ◽  
Massimiliano Massi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Ligand Exchange ◽  
Ligand Substitution ◽  
Bidentate Ligand ◽  
The Other ◽  
Ligand Exchange Reaction ◽  
Multiple Products ◽  
Ligand Charge Transfer ◽  
Photochemical Properties

<p>Three Re(I) tricarbonyl complexes, with general formulation Re(N^L)(CO)<sub>3</sub>X (where N^L is a bidentate ligand containing a pyridine functionalized in the position 2 with a thione or a thiazol-2-ylidene group and X is either chloro or bromo) were synthesized and their reactivity explored in terms of solvent-dependent ligand substitution, both in the ground and excited states. When dissolved in acetonitrile, the complexes bound to the thione ligand underwent ligand exchange with the solvent resulting in the formation of Re(NCMe)<sub>2</sub>(CO)<sub>3</sub>X. The exchange was found to be reversible, and the starting complex was reformed upon removal of the solvent. On the other hand, the complexes appeared inert in dichloromethane or acetone. Conversely, the complex bound to the thiazole-2-ylidene ligand did not display any ligand exchange reaction in the dark, but underwent photoactivated ligand substitution when excited to its lowest metal-to-ligand charge transfer manifold. Photolysis of this complex in acetonitrile generated multiple products, including Re(I) tricarbonyl and dicarbonyl solvato-complexes as well as free thiazole-2-ylidene ligand.</p>

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

2019 ◽  
Author(s):  
Alisher M Kariev ◽  
Michael Green
Keyword(s):  
Charge Transfer ◽  
Energy Charge ◽  
Quantum Calculation ◽  
Quantum Calculations ◽  
Gating Current ◽  
Transmembrane Segment ◽  
Voltage Sensing ◽  
Standard Models ◽  
Charge Displacement ◽  
Voltage Sensing Domain

Quantum calculations on 976 atoms of the voltage sensing domain of the K<sub>v</sub>1.2 channel, with protons in several positions, give energy, charge transfer, and other properties. Motion of the S4 transmembrane segment that accounts for gating current in standard models is shown not to occur; there is H<sup>+ </sup>transfer instead. The potential at which two proton positions cross in energy approximately corresponds to the gating potential for the channel. The charge displacement seems approximately correct for the gating current. Two mutations are accounted for (Y266F, R300cit, cit =citrulline). The primary conclusion is that voltage sensing depends on H<sup>+</sup> transfer, not motion of arginine charges.

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