A DFT study on the interaction of alprazolam with fullerene (C20) (original) (raw)
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Adsorption of Cytarabine on the Surface of Fullerene C20: A Comprehensive DFT Study
Eurasian Chemical Communications
In this study, the adsorption of Cytarabine on the surface of C20 was evaluated by density functional theory. At first, the structures of fullerene, drug, and their complexes were optimized, geometrically. Then, IR and frontier molecular orbital computations were performed on them in the vacuum and aqueous phase. The calculated adsorption energies, Gibbs free energy changes (ΔGad) and adsorption enthalpy changes (ΔHad) revealed that the adsorption process of Cytarabine is experimentally feasible, spontaneous, exothermic and non-equilibrium. The effect of temperature on the adsorption process was also checked out and the results indicated that the optimum temperature for the interaction of fullerene with the drug is 298 ˚K. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential, and charge capacity were also studied and the results proved that C20 is an ideal electroactive sensing material for fabricating novel sensors for determination of Cytarabine. The values of dipole moment have also revealed that the bioavailability and biocompatibility of the drug have also improved after adsorbing on the surface of fullerene.
Main Group Metal Chemistry, 2019
1-(3-trifluoromethylphenyl)piperazine (TFMPP) is one of the commonly abused drugs in the illicit drug market. Its detection or identification is important to investigate. In this work, density function theory (DFT) approach was used to analyse silicon or aluminium doped C60 fullerenes and TFMPP interactions for possible sensor applications. Stabilities of the investigated systems were examined in terms of the adsorption energies of TFMPP onto Si and Al decorated fullerenes. It was found that AlC59+TFMPP resulted in higher adsorption energies compared to SiC59+TFMPP. We also considered the band gap energy and concluded that Si and Al decorated fullerenes are sensitive to the presence of TFMPP in both the gas phase and aqueous medium.
Computational study of the fullerene effects on the properties of 16 different drugs: A review
international journal of nano dimension, 2018
In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were placed on the fullerene firstly. Then single molecules of drugs and their fullerene derivatives were optimized geometrically. Afterwards, adsorption energies and also some chemical properties such as HOMO and LOMO energy levels, energy gap, chemical hardness, electrophilicity, maximum transmitted electron and dipole moment in the reactions were determined for each drug and their fullerene derivatives. In the next step, the results were presented as tables and charts, and the effect of fullerene on the chemical traits of the drugs was evaluated. The obtained results indicate that fullerene has a ...
ORGANIC NANOMATERIALS FOR SENSOR APPLICATION. FULLERENE COMPOSITES
Prospects of the fullerene films as sensitive layers for sensors of π-donor compounds are discussed. Sorption properties of crystalline C 60 fullerene are shown to be close to ones of the graphitized soot because of dramatically low energy of the fullerene–donor interactions at the molecular level. Sorption properties of the fullerene composites are controlled by the chemical nature of the non-fullerene components whereas C 60 plays the role of structural modificator of the latter. Therefore fullerenes should be applied for doping of sorbents if an analyte sorption mechanism has the supramolecular nature. General principles of visualization and quantitative investigation of the supramolecular sorption mechanism are considered taking azaporphyrine films as a specific example of the nanostructured sorbent. New opportunities to optimize the supramolecular structure of the azaporphyrine–fullerene composites are proposed.
Adsorption of the sorbic acid drug onto the surface of coronene/fullerene/fullerene like nanocages was investigated by theoretical calculations. Our results showed that the sorbic acid drug connects the nanoclusters through oxygen and hydrogen atoms. Due to the adsorption of the sorbic acid drug, there are significant changes in chemical descriptors and nonlinear optical properties. Energy gap values of all nanocluster systems are reduced, resulting in enhance in the conductivity of systems except for fullerene. All complex's ultraviolet (UV) visible wavenumber is blue-shifted and especially for coronene and fullerene complex, the values are very high. The enhancement for different functional group wavenumbers in the Raman spectrum indicates that it is possible to make a nanocage sensor for the detection of these compounds using surface-enhanced Raman scattering (SERS). Docking gives good values of atomic contact energies and suitable for drug delivery.
Adsorption of HCOH and H2S molecules on Al12P12 fullerene: a DFT study
Adsorption-journal of The International Adsorption Society, 2019
In this study, we have investigated the adsorption and dissociation of four small gas molecules including HCOH, H 2 S, NH 3 , and O 2 on Al 12 P 12 fullerene using density functional theory (DFT). The computations have been performed with B3LYP-D and M06-2X levels of theory and have been calculated with the 6-311++G** basis set. The adsorption of HCOH, H 2 S, NH 3 , and O 2 molecules can be attributed to the chemical and physical behavior of these molecules. The computational results show that the dissociation energies of HCOH and H 2 S on the surface of Al 12 P 12 fullerene were found more negative than those of their adsorption. On the contrary, the adsorption energies of O 2 and NH 3 on the surface of Al 12 P 12 fullerene were found to be more negative than those of their dissociation. The results also indicate that the differences between calculated energies at both levels are negligible. The complex bonds between all molecules and Al 12 P 12 fullerene have been formed due to the charge transfer that occurred during these interactions. According to the computations and the plots of total density of state (TDOS), the results indicate that Al 12 P 12 fullerene is slightly sensitive toward HCOH and H 2 S molecules.
international journal of nano dimension, 2020
In this research, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G(d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption energy, chemical hardness, chemical potential, dipole moment, electrophilicity index and thermodynamics data were calculated. The results showed that by substitution of the carbon atom in the C60 fullerene with Si, B and Al, the amounts of gap energy and chemical hardness are decreased, while those of chemical potential and electrophilicity index are increased. It means that the doping of C60 by Si, B and Al leads to an increase in drug reactivity. Also, the binding and stabilization energies are increased by doping of C60. The thermodynamic results suggested that substitution on the pristine C60 leads to a ...
Central Asian Journal of Environmental Science and Technology Innovation, 2021
Picric acid is a nitrophenol environmental contaminant that has adverse effects on the environment and the health of humans. Therefore, its removal and detection are very important. In this respect, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations were employed for estimating the performance of fullerene (C20) as a sensor and adsorbent for picric acid. The calculated values of adsorption energy, Gibbs free energy changes and enthalpy variations showed picric acid adsorption on the surface of fullerene is experimentally possible, exothermic and spontaneously. In the adsorption process, the specific heat capacity of fullerene increased from 152.495 to 361.224 J/Mol.K but its bandgap declined -39.039% from 7.145 (eV) to 4.356 (eV) that indicated the thermal and electrical conductivity of fullerene enhanced remarkably when picric acid was adsorbed on its surface and this nanostructure is a suitable sensing material for the construction of new thermal and electrochemical sensors. The influence of temperature was also checked out and the results showed picric acid interaction with C20 was more favorable in lower temperatures. The NBO computations showed picric acid interaction with fullerene was chemisorption. The FMO results showed the chemical hardness of picric declined after its interaction with fullerene and picric acid-C20 complexes were more reactive than pure picric acid. The electrophilicity and maximum transferred charge capacity indices demonstrated the tendency of picric acid towards electron decreased after it was adsorbed on the surface of fullerene and picric acid-fullerene complexes were less electrophile than pure picric acid. Other structural parameters were also discussed in detail.
DFT calculations at the B3LYP/6-311G* level were used to study 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxa mide (OPC) adsorption onto four X 12 Y 12 fullerene-like nanocages (X = Al/B; Y = N, P). We used bond distance, adsorption energy, charge analysis, frontier orbital analysis, dipole moment, AIM, RDG, and density of states calculations to investigate the relaxed structures of the adsorbed OPC on each nanocage. The interaction of the nucleophilic part of OPC (as an electron-donating substance) with the electrophilic part of nanocages results in the development of a bond between OPC and nanocage. The adsorption energy of OPC was calculated to be À284.48, À126.82, À121.81, À359.86, and À116.10 kcal/mol upon interaction with fullerene (FC), AlNC, AlPC, BNC, and BPC. Finally, because of the large fluctuations in their bandgap boron-containing nanocages are calculated to be superior drug sensors to aluminum-containing nanocages.
Mapping the molecular electrostatic potential of fullerene
Egyptian Journal of Chemistry, 2019
F ULLERENE (C 60) as well as fullerene based systems show unique properties dedicating them for many applications. Accordingly, the present work carried out to study the molecular electrostatic potential ESP of C 60. C 60 and their decorated ZnO and OZn interacted with halides as XOZn where X is the halides F; Cl and Br respectively. The studied structures calculated at density functional theory level at B3LYP/6-31g*. Electrostatic potential ESP is a perfect indication and identification for possible sites representing the electrophilic and/or nucleophilic attack. Throughout the ESP, it is easy to map then drive the ability of the studied fullerene for reactivity through the interaction with its surrounding structures by forming bonding and/or forming surface. The ESP in this work is utilized as a test for reactivity. The mapped contours of the studied C 60 and its decorated structures show that, the distribution of charges and the electrostatic contour affected by decoration, which dedicated the decorated C 60 for several applications.