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.

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.

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Mehrnoosh Khaleghian ◽  
Marina Murashko ◽  
Mahin Ahmadianarog ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Before And After ◽  
Electron Donor And Acceptor

: For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

Charge-Transfer Crystal with Segregated Packing Structure Constructed with Hexaarylbenzene and Tetracyanoquinodimethane

CrystEngComm ◽  
2021 ◽  
Author(s):  
Rempei Ando ◽  
Mingoo Jin ◽  
Hajime Ito
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Electron Donor ◽  
Packing Structure ◽  
Donor And Acceptor ◽  
Solid State Materials ◽  
Electron Donor And Acceptor ◽  
Acceptor Molecules

Charge-transfer (CT) crystals bearing segregated domains between the electron donor and acceptor molecules are a promising platform for developing new organic functional solid-state materials. However, there is limited diversity in...

scholarly journals Donor-acceptor substituted phenylethynyltriphenylenes – excited state intramolecular charge transfer, solvatochromic absorption and fluorescence emission

2010 ◽  
Vol 6 ◽  
pp. 992-1001 ◽  
Author(s):  
Ritesh Nandy ◽  
Sethuraman Sankararaman
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Linear Correlation ◽  
Intramolecular Charge Transfer ◽  
Stokes Shift ◽  
Fluorescence Emission ◽  
Solvent Polarity ◽  
Donor And Acceptor ◽  
Electron Donor And Acceptor ◽  
Stokes Shifts

Several 2-(phenylethynyl)triphenylene derivatives bearing electron donor and acceptor substituents on the phenyl rings have been synthesized. The absorption and fluorescence emission properties of these molecules have been studied in solvents of different polarity. For a given derivative, solvent polarity had minimal effect on the absorption maxima. However, for a given solvent the absorption maxima red shifted with increasing conjugation of the substituent. The fluorescence emission of these derivatives was very sensitive to solvent polarity. In the presence of strongly electron withdrawing (–CN) and strongly electron donating (–NMe2) substituents large Stokes shifts (up to 130 nm, 7828 cm−1) were observed in DMSO. In the presence of carbonyl substituents (–COMe and –COPh), the largest Stokes shift (140 nm, 8163 cm−1) was observed in ethanol. Linear correlation was observed for the Stokes shifts in a Lippert–Mataga plot. Linear correlation of Stokes shift was also observed with E T(30) scale for protic and aprotic solvents but with different slopes. These results indicate that the fluorescence emission arises from excited state intramolecular charge transfer in these molecules where the triphenylene chromophore acts either as a donor or as an acceptor depending upon the nature of the substituent on the phenyl ring. HOMO–LUMO energy gaps have been estimated from the electrochemical and spectral data for these derivatives. The HOMO and LUMO surfaces were obtained from DFT calculations.

scholarly journals Experimental and theoretical study on solvent and substituent effects on the intramolecular charge transfer in 3-[(4-substituted)phenylamino]isobenzofuran-1(3H)-ones

2018 ◽  
Vol 83 (2) ◽  
pp. 139-155 ◽  
Author(s):  
Nevena Prlainovic ◽  
Milica Rancic ◽  
Ivana Stojiljkovic ◽  
Jasmina Nikolic ◽  
Sasa Drmanic ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Energy Gap ◽  
Intramolecular Charge Transfer ◽  
Substituent Effects ◽  
Dft Method ◽  
Electronic Excitations ◽  
Functional Theory ◽  
Td Dft

The substituent and solvent effects on solvatochromism in 3-[(4-substituted) phenylamino]isobenzofuran-1(3H)-ones were studied using experimental and theoretical methodologies. The effect of specific and non-specific solvent?solute interactions on the shifts of UV?Vis absorption maxima were evaluated using the Kamlet?Taft and Catal?n solvent parameter sets. The experimental results were studied by density functional theory (DT) and time-dependent density functional theory (TD-DFT). The HOMO/LUMO energies (EHOMO/ELUMO) and energy gap (Egap) values, as well as the mechanism of electronic excitations and the changes in the electron density distribution in both ground and excited states of the investigated molecules were studied by calculation in the gas phase. The electronic excitations were calculated by the TD-DFT method in the solvent methanol. It was found that both substituents and solvents influence the degree of ?-electron conjugation of the synthesized molecules and affect the intramolecular charge transfer character.

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.

Structural Requirements for Intramolecular Charge-Transfer in Excited State of 4-(9-Anthryl)-N,N-dimethylaniline

1982 ◽  
Vol 37 (6) ◽  
pp. 598-606 ◽  
Author(s):  
Aleksander Siemiarczuk ◽  
Jacek Koput ◽  
Andrzej Pohorille
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Dipole Moments ◽  
Atomic Charge ◽  
Transfer Model ◽  
Charge Densities ◽  
Singlet States ◽  
Donor And Acceptor ◽  
Electron Donor And Acceptor

Abstract Excited state kinetics and other photophysical features of 4-(9-anthryl)-N,N-dimethylaniline and two model compounds have been thoroughly examined in order to establish the structural conditions for highly polar excited state formation.Also quantum chemical calculations by means of INDO/S CI and PCILO methods have been performed to obtain potential energy curves, dipole moments and atomic charge densities for the ground and lowest excited singlet states as a function of the angle of twist between anthryl and dimethylaniline subunits.Both the experimental and theoretical results confirm the previously proposed TICT (Twisted Intramolecular Charge-Transfer) model predicting the perpendicularity between electron donor and acceptor moieties as a condition for nearly full charge-separation in excited states for some classes of aromatic compounds.

scholarly journals Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms

2016 ◽  
Vol 72 (11) ◽  
pp. 910-916 ◽  
Author(s):  
Eleonora Freire ◽  
Griselda Polla ◽  
Ricardo Baggio
Keyword(s):  
Hydrogen Bonding ◽  
Active Pharmaceutical Ingredient ◽  
The Other ◽  
Free Form ◽  
Brand Name ◽  
Solvent Water ◽  
Other Hand ◽  
Donor And Acceptor ◽  
The Many ◽  
Poor Absorption

Lamotrigine is a drug used in the treatment of epilepsy and related convulsive diseases. The drug in its free form is rather inadequate for pharmacological use due to poor absorption by the patient, which limits its bioavailability. On the other hand, the lamotrigine molecule is an excellent hydrogen-bonding agent and this has been exploited intensively in the search for better formulations. The formulation presently commercialized (under the brand name Lamictal) is rather complex and includes a number of anions in addition to the active pharmaceutical ingredient (API). The title salts of lamotrigine, namely 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate monohydrate, C9H8Cl2N5+·C14H9O4S2−·H2O, (I), and the anhydrate, C9H8Cl2N5+·C14H9O4S2−, (II), contain a lamotriginium cation (L), a hydrogen dithiodibenzoate monoanion (D) and, in the case of (I), a disordered solvent water molecule. BothLandDpresent their usual configurations severely twisted around their central C—C and S—S bonds, respectively. The supramolecular structure generated by the many available donor and acceptor sites is characterized by a planar antisymmetric motif of the formD–L–L–D,i.e.the structural building block. Although this characteristic motif is extremely similar in both structures, its conformation involves different donors and acceptors in itsR22(8) centralL–Lhomosynthon. The lateralR22(8)D–Lheterosynthons are, on the other hand, identical. These substructures are further connected by strong hydrogen bonds into broad two-dimensional structures, in turn weakly linked to each other. Even if the homo- and heterosynthons in (I) and (II) are rather frequent in lamotrigine structural chemistry, the composite tetrameric synthon appears to be much less common. The occurrence of these motifs among lamotrigine salts and cocrystals is analyzed.

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