Main Group Chemistry

Density functional theory (DFT) calculations were performed to investigate the curcumin adsorption at the surfaces of two boron nitride (BN) nanostructures including nanosheet (BNNS) and nanotube (BNNT). The singular models were optimized to reach the stabilized structures and to evaluate electronic features. Next, performing optimization processes on interacting systems yielded formations of bimolecular complexes through occurrence of physical interactions. For curcumin, keto and enol tautomeric forms were investigated for participating in interactions with the BN nanostructures, in which the enol form was seen for participating in stronger interactions with both of BNNS and BNNT surfaces in comparison with the keto form. Based on such interactions, electronic molecular orbital features detected the effects of molecular communications to show benefit of employing BN nanostructures for drug delivery purposes. Moreover, BNNS was seen to work better than BNNT for such purpose of adsorption and detection of curcumin substance.

In this work, we selected terephthalic acid or 2-amino-terephthalic acid as ligand, transition metal manganese salt as metal source under the solvothermal conditions to successfully construct two kinds of manganese-based metal-organic frameworks (Mn-MOFs): Mn₃(BDC)₃(H₂O)₂ (1) and Mn₃(NH₂-BDC)₃(DMF)₄ (2) (H₂BDC = terephthalic acid; NH₂-BDC = 2-amino terephthalic acid; DMF = N, N-dimethyl formamide). It was characterized by elemental analysis, IR spectrum, thermogravimetric analysis (TG), X-ray powder diffraction (PXRD) and UV-vis absorption spectrum. It was found that the packing structures of compounds 1 and 2 were constructed by the trinuclear Mn₃O₁₆ building block and exhibited different spatial structure: compound 1 was a three-dimensional structure, and 2 was a two-dimensional network structure. The iodine adsorption in cyclohexane solution properties of compounds 1 and 2 were investigated. Research results showed that the uncoordinated amino group in the structure of framework compounds has a great influence on the iodine adsorption capacity and compound 2 had good adsorption property and reusability.

Alginate is a polysaccharide derived from Sargassum sp. and is a potent immunostimulant with antibacterial activity, including against Vibrio spp. This genus of bacteria is found in freshwater and marine environments and is a common infectious, pathogenic bacteria both for aquatic cultivans and humans. Here, we determined the ability of sodium alginate polysaccharides and oligosaccharides (AOS) to act as immunostimulants in Artemia challenge tests and antibacterial diffusion disc assays against Vibrio parahaemolyticus, V. vulnificus, and V. harveyi. The AOS was produced by thermal heating. Dry sodium alginates were weighed out from 4.21 to 6.47 grams with a yield varying from 21.05 to 32.35%. Alginate polysaccharides were challenged against V harveyi and showed 8 positive results. The highest inhibitor zone was 12.962±3.623 mm. Based on 18 tests, AOS showed 12 positive results, with the highest inhibitor zone being 10.250±0.09 mm. The encapsulated alginate against Vibrio parahaemolyticus, Vibrio harveyi, Vibrio vulnificus, and the non-challenged tests without any Vibrio spp. addition resulted in the best concentrations of 800 ppm (polysaccharide) and 600 ppm (oligosaccharide), respectively. The lower concentration of oligosaccharides alginate were more effective and has the potential to be superior as an antibacterial agent and immunestimulant, as opposed to alginate polysaccharide.

Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.

New di-and tri- n-butyl tin(IV) hydroxamate complexes of composition [n-Bu₂Sn(C₆H₃(3-NH₂)(4-Cl)CONHO)₂](I) and [n-Bu₃Sn(C₆H₃(3-NH₂)(4-Cl)CONHO)] (II) have been synthesized by the reactions of n-Bu₂SnCl₂ and n-Bu₃SnCl with potassium 3-amino-4-chlorido benzohydroxamate(KHL) in predetermined metal:ligand 1:2 and 1:1 molar ratios respectively in MeOH+THF solvent medium and characterized by physiochemical, spectroscopic (IR,¹ H and ¹³ C NMR) studies and mass spectrometry. The bidentate nature of hydroxamate ligand involving bonding through carbonyl and hydroxamic oxygen atoms (O,O coordination) has been inferred from IR spectra. The distorted octahedral and trigonal bipyramidal geometry around tin for (I) and (II) respectively have tentatively been proposed. The electrochemical behavior of complexes studied by cyclic voltammetric technique has shown two electron tin metal centered reductions. The in vitro antibacterial activity of (I) and (II) assayed against pathogenic gram -ve bacteria E.coli, P.aeruginosa; gram +ve bacteria S.aureus, B.cereus by MIC method has revealed these to be promising antibacterial agents relative to parent ligand.

In recent years, the photocatalytic properties of TiO₂ have been extensively studied. The anatase crystal structure of TiO₂ has a high reduction power and high photocatalytic activity. In present study, boric acid-based titanium dioxide and non-doped titanium dioxide have been produced by the two different methods and different sintering temperatures. Structural analysis indicated that boron-based samples resulted in spread homogeneously as in anatase crystal structure. Samples compared in different parameters were subjected to X-ray diffraction, Scanning Electron Microscope, Fourier-transform infrared spectroscopy, and moisture holding capacity measurements. XRD analysis of TiO₂ samples produced at 450°C, 600°C, and 750°C sintering temperatures was carried out to determine and compare crystal structures. The boron additive has been shown to maintain anatase crystal structure at high temperatures. The highest XRD score of anatase phase values were achieved as 73 and 78 at 750°C. These results were observed in boron-based samples. When the moisture holding capacity was examined, boric acid contribution has been seen to increase this capacity.

The results demonstrated that these boron-based titanium dioxides with maintain anatase crystal structure in high temperatures, and promise moisture-holding capacity are prominent candidates for smart materials.

Herein, we have reported the highly effective use of the Knoevenagel condensation reaction to synthesize organoselenium containing quinoline-based probe. The probe was characterized by Nuclear Magnetic Resonance and Infra-Red spectroscopy and mass spectrometry. The probe selectively detects KO₂ with high sensitivity over other reactive oxygen species and biothiols. Photo-induced electron transfer process is responsible for fluorescence “turn-on” event through transformation of selenide to selenoxide. The probe reacted with KO₂ in less than a second with lower detection limit (0.14 μM). The probe have better anticancer potency as compared to standard drug Cisplatin.

Numerous technological developments leading to more flexible devices and affordable manufacturing have been made possible by organic electronics. A subgroup of organic electronics known as organic light emitting diodes (OLEDs) have shown exponential growth in a variety of applications. The performance of these devices is decided by considering the activity of various parameters such as current efficiency, luminescence, power efficiency and external quantum efficiency (EQE). The applications of OLEDs are frequently seen in fields like biological sensors, displays, healthcare, and other critical sectors. This article provides a thorough summary of the developments made in the last decade in OLED real-time applications. The performance of AMOLED, TEOLED, and QD-OLED displays—three types of OLED-based displays—has been meticulously recorded in discussions on their progress. Over the past few years, there has been a significant increase in the use of OLEDs in the biomedical field. Additionally, the performance of a number of devices seen in many biomedical domains—such as wearable sensors and optogenetics—has been highlighted in this article. The purpose of this paper is to educate the next generation of researchers about the versatility and potential applications of OLED devices in the years to come.