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

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

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.

Investigating a promising iron-doped graphene sensor for SO2 gas: DFT calculations and QTAIM analysis

Examination of a promising iron-doped graphene (FG) sensor for the sulfur oxide (SO2) toxic gas was done in this work at the molecular and atomic scales of density functional theory (DFT). The models were stabilized by performing optimization calculations and their electronic features were evaluated. Two models were obtained by relaxing each of the O or S atoms towards the Fe-doped region of surface. Energy values indicated higher strength for formation of the O@FG model in comparison with the S@FG model. The evaluated quantities and qualities of electronic molecular orbitals indicated the effects of occurrence of adsorption processes on the electronic conductivity property of FG as a required feature of a sensor material. As a consequence, the idea of proposing the investigated FG as a promising sensor of the hazardous SO2 gas was affirmed in this work based on the obtained structural and electronic features.

Piezoelectric catalytic, photocatalytic and adsorption capability and selectivity removal of various dyes and mixed dye wastewater by ZnO nanoparticles

The C-O functional group decorated ZnO nanoparticles with high UV absorption and VIS/NIR reflectance were synthesized by a simple wet chemistry method using various chelating agents. This study attempts to explore the internal mechanism of the piezoelectric catalytic activity, photocatalytic activity and adsorption performance of ZnO nanoparticles. The phase purity, particle size, optical band gap and photocatalytic activity of ZnO nanoparticles showed strong chelating agent - dependent behavior. The ZnO nanoparticles prepared by using EDTA as a chelating agent exhibits smallest particle size, highest photocatalytic activity for the degradation of methyl orange, methylene blue and rhodamine B, high adsorption capacity for the adsorption of Congo red and high vibration-catalytic performance for the vibration degradation of rhodamine B. The synergies mechanism among piezoelectric catalysis, photocatalysis and adsorption capacity of ZnO nanoparticles are discussed on the basis of the experimental results.

Analysis of electrical characteristics and electroluminescent efficiency of field induced contact-DGOLET

This research paper discusses the significance development in field-induced contact dual-gate organic light emitting transistor (FIC-DGOLET) device architecture and characteristics. The device behaviour is analyzed and observed significant value of electroluminescent efficiency. The deep investigation of FIC-DGOLET device is discussed in this paper, where impact of varying the various parameters such as thickness of organic semiconductor (OSC) materials from the range of 400 nm to 200 nm at altered value of threshold voltage by using 2D ATLAS simulator. Its theoretical calculation influence over the dynamic control of the device characteristics such as saturated drain current (I ds ), mobility (μ), threshold voltage (V th ) as well as sub threshold swing. The FIC-DGOLET is a dual-gate transistor which also emits light by the operations of two accumulated regions, that are electrons and holes which is not completely overlapped to each other. The leakage current in DG-OLET can be reduced to the extent that 70% than single gate OLET (SG-OLET). The recombination zone mechanism of FIC-DGOLET plays a vital role in its performance, where we get comparable value of electroluminescent efficiency with reported, low value of exciton quenching and current densities. The extracted parameters of DG-OLETs are like drive current of 100A, I on/off 108, threshold voltage V th of 1.3 V at V gs of –3 V and V ds of 0 to –3 V. These extracted performance parameters are very helpful in designing of flexible display applications.

Interaction of a conical carbon scaffold with the thio-substituted model of fluorouracil towards approaching the drug delivery purposes

A representative FeN4-doped conical carbon (C) scaffold was investigated for participating in interactions with the thio-substituted fluorouracil (SFU) anticancer drug by performing density functional theory (DFT) calculations. In this regard, all possible relaxation configurations of SFU at the doped tip of C scaffold were examined, in which three models were obtained including one horizontal relaxation configuration (FC1) and two vertical relaxation configurations (FC2 and FC3). The results indicate the highest stability and strength for FC1 model. Examining formations and strengths of interactions showed two medium strength interactions in each of FC1, FC2, and FC3 models. Moreover, the evaluated electronic molecular orbitals features indicated availability of sensor function for the proposed C scaffold towards the interacting SFU substance. As a consequence, the models were determined to work in dual functions of sensor and carrier towards drug delivery purpose of SFU anticancer drug.

Catalytic nanoparticles and magnetic nanocatalysts in organic reactions: A mini review

Nanocatalysts, as a part of nanotechnology, have been seen very useful for various fileds of applications capturing a large contribution of the world market. Indeed, several unsolved issues of catalysts have been reconsidered by employing the new nanocatalysts including single core metal atoms and ions with surrounding holes. Moreover, it was expected that the future of catalytic reactions, especially those organic ones, will deal with the nanocatalyst applications. To this aim, the features of catalytic nanoparticles and magnetic nanocatalysts regarding evaluation of their advantages and applications in organic reactions were investigated in this work. Developments of catalytic nanoparticles and magnetic nanocatalysts were discussed in this work regarding the novel applications of such materials at the nanoscale for approaching advantageous features. Increased availability, activity, and stability are very important for applications of the catalysts in various organic reactions. Therefore, it is a must to discuss features of such nanocatalytic systems to provide more information about their advantages and even disadvantages of their applications.

Structural analysis of dexrazoxane: Exploring tautomeric conformations

Structural analysis of dexrazoxane, as a cardioprotective agent, was done in this work by exploring formations of tautomeric conformations and investigating the corresponding effects. Density functional theory (DFT) calculations were performed to optimize the structures to evaluate their molecular and atomic descriptors. In addition to the original structure of dexrazoxane, eight tautomers were obtained with lower stability than the original compound. Movements of two hydrogen atoms in between nitrogen and oxygen atoms of heterocyclic ring put such significant effects. Moreover, electronic molecular orbital features showed effects of such tautomerism processes on distribution patterns and surfaces, in which evaluating the quadrupole coupling constants helped to show the role of atomic sites for resulting the features. As a consequence, the results indicated that the tautomeric formations could significantly change the features of dexrazoxane reminding the importance of carful medication of this drug for patients.

Trithioarsenites [(RS)3As], dithioarsonites [R-As(SR′)2] and thioarsinites [R2As-SR′]: Preparations, chemical, biochemical and biological properties

Contrary to P(V) compounds, As(V) compounds can very easily reduced by thiols to As(III) thiolates that are deemed to play a central role in the metabolism of arsenic and therefore a review on the preparation and properties of the title thiolates can be of interest. The preparation of trithioarsenites, dithioarsonites and thioarsinites involves reactions of a thiol with a proper As(V) or As(III) precursor via 4-centered transition states or a thiolate by SN2 mechanisms. Convenient precursors are the solids As2O3, arsonic and arsinic acids, although for the latter two acids the separation of the product from the co-produced disulfides can be problematic. Only a few crystal structures have been reported and involve only trithioarsenites. From their chemical properties, the hydrolyses, transthiolations and air oxidations are of particular interest from mechanistic and biochemical/biological points of view. Their nucleophilicity towards alkyl halides and acyl derivatives revealed unexpected behavior. Although these molecules have many free electron pairs only three reports were found pertaining to their reaction with metal cations (Hg2+) and metal carbonyls; the mercuric complexes being not characterized. Only a few studies appeared for the action of the title compounds towards enzymes, while the patent literature revealed that they have bactericidal, fungicidal and insecticidal activities for agricultural applications, some have antiparasitic activity on animals and a few are carcinostatic.

Vismodegib anticancer drug: Analyzing electronic and structural features and examining biological activities

Vismodegib (Vis) is an anticancer drug, in which its electronic and structural features were examined in this work. To this aim, the chlorine atoms of original Vis model were substituted by other fluorine, bromine, and iodine halogen atoms yielding F-Vis, Br-Vis, and I-Vis in addition to the original Cl-Vis model. The models were optimized by performing quantum chemical calculations and their interactions with the smoothened (SMO) target were examined by performing molecular docking simulations. The results indicated that the stabilized structures of halogenated Vis models were achievable and their features indicated the dominant role of halogen atoms for their participation in interactions with other substances. Based on the obtained results, Br-Vis model was seen suitable for participating in interaction with the SMO target even better than the original Vis model. The hypothesis of this work was affirmed by employing the in silico approach for analyzing the features of singular ligands and for evaluating their biological functions.