Influence of alkyl chain on the thermodynamic properties of aqueous solutions of ionic liquids 1-alkyl-3-methylimidazolium bromide at different temperatures

Osmotic coefficients ?, mean activity coefficients γ_±, vapor pressure p data, and excess Gibbs free energies G^E of aqueous solutions of three ionic liquids 1-propyl-3-methylimidazolium bromide [PMIm]Br, 1-pentyl-3-methylimidazolium bromide [PnMIm]Br, and 1-hexyl-3-methylimidazolium bromide [HMIm]Br were determined by the vapor pressure osmometry method at four temperatures (298.15 K to 328.15 K) in intervals 10 K. From the comparison of osmotic coefficients it follows that aqueous solution of [PMIm]Br shows a more pronounced deviation from Debye–Hückel limiting law (DHLL) and vapor pressure depression more than the other studied ionic liquids which was interpreted in terms of hydrophobic interactions. The Pitzer-ion interaction and MNRTL electrolyte models satisfactorily correlate experimental osmotic coefficient data with good precision. The parameters of the Pitzer-ion interaction model are used to calculate the mean molal activity coefficients and excess Gibbs free energies.     

Development of a ZHER3‐Affibody‐Targeted Nano‐Vector for Gene Delivery to HER3‐Overexpressed Breast Cancer Cells

Despite the initial successes of gene delivery applications, they faced on several intrinsic drawbacks including toxicity and immunogenicity. Therefore, alternative gene‐delivery systems derived from recombinant peptides have emerged and is rapidly developing. Human epidermal growth factor receptor‐3 (HER3) shows high activity in tumor resistance to anti‐human epidermal growth factor receptor 2 (HER2) therapies. In this study, an affibody molecule against HER3 is conjugated to a biomimetic peptide RALA (an amphipathic and cationic peptide enriched with arginine) and the ability of the fusion vector for targeting HER3 and afterward delivering specific genes in breast cancer cells is evaluated. The results demonstrate that the biopolymeric platform, which contains an affibody‐conjugated RALA peptide, can effectively condense DNA into nanoparticles and target the overexpressed HER3 receptors in breast cancer cells and transfer specific genes. The use of such a recombinant biopolymer may pave the way for the development of sensitive and effective diagnostic and treatment tool for breast cancer.     

Pyrrolizidine Alkaloids-Free Extract from the Cell Culture of Lithospermum officinale with High Antioxidant Capacity

The benefits of Lithospermum officinale has encouraged people to continue using its extract (CAS 90063-58-4) in both medicinal and cosmetic industries despite the fact that chemical analysis confirms the presence of pyrrolizidine alkaloids (PAs) in the extract. While the cultivation of L. officinale takes, at least, 2 years to produce usable crops, its callus culture proliferated 8.3 times with 4.9-fold biomass in less than 30 days under the applied conditions in this study. Under the applied conditions, the cell extract contained no toxic PAs while phenylpropanoid pathway was active toward phenolic acids formation not toward naphthoquinone derivatives. Rosmarinic acid was produced as the main constituent. Total phenolic content and antioxidant capacity of the proliferated cell extracts were similar to those of the extracts of the natural plant tissues, in particular from the root. These results support the idea that the extract of L. officinale cells can be a reliable substitute for the extract of the natural plant tissues.

     

Ab-initio calculations of structural,phonon and thermal properties of $$\hbox {Al}_x \hbox {Ga}_{1-x} \hbox {As}$$ alloy

We provide the energy spectrum of an electron in a degenerately doped semiconductor of parabolic band. Knowing the energy spectrum, the density-of-states (DOS) functions are obtained, considering the Gaussian distribution of the potential energy of the impurity states, showing a band tail in them e.g., energy spectrum and density-of-states. Therefore, Fermi integrals (FIs) of DOS functions, having band tail, are developed by the exact theoretical calculations of the same. It is noticed that with heavy dopings in semiconductors, the total FI demonstrates complex functions, containing both real and imaginary terms of different FI functions. Their moduli possess an oscillatory function of \(\eta \) (reduced \(\hbox {Fermi energy} = E_{\mathrm{f}}/k_{\mathrm{B}}T\), \(k_{\mathrm{B}}\) is the Boltzmann constant and T is the absolute temperature) and \(\eta _{e}\) (impurity screening potential), having a series solutions of confluent hypergeometric functions, \(\Phi (a, b; z)\), superimposed with natural cosine functions of angle \(\theta \). The variation of \(\theta \) with respect to \(\eta \) indicated a resonance at \(\eta =1.5\). The oscillatory behaviour of FIs show the existence of ‘band-gaps’, both in the real as well as in the forbidden bands as new band gaps in the semiconductor.     

Measurement of nonlinear refraction of dyes doped liquid crystal using moiré deflectometry

Recently the nonlinear effects of the azo-dye doped liquid crystals have attracted much interest. In this paper the nonlinear refractive indices, n₂, of two dyes (Sudan Black B, Sudan III) doped nematic liquid crystal were measured at low laser powers using moiré deflectometry technique. The results show when a nonlinear sample is placed in moiré deflectometry setup, the moiré fringe patterns will rotate around the beam center because of self-focusing effect in the sample. By measuring this rotation, the magnitude and the sign of nonlinear refractive index were calculated. The n₂ values for Sudan black B is larger than Sudan III, because of some differences in molecular structure and molecular polarization.     

Sonochemical-assisted synthesis of nano-structured lead dioxide

PbO(2) nano-powder was synthesized by the ultrasonic irradiation of an aqueous suspension of dispersed beta-PbO, as precursor, in the presence of ammonium peroxydisulfate as an oxidant. The reaction rate increased with an increase in temperature and ammonium peroxydisulfate concentration. In the presence of ammonium peroxydisulfate, the increased concentration of hydroxyl radical facilitated the oxidation of beta-PbO to PbO(2) under ultrasonic irradiation. The PbO(2) nano-powder was characterized by scanning electron microscopy (SEM) and X-ray diffraction (XRD). It was found that the applied ultrasonic wave determines the particle size. PbO(2) samples prepared under optimized experimental conditions have lead dioxide particles in the range of 50-100 nm, as shown by SEM. The XRD results reveal that only beta-PbO(2) is formed under optimum conditions. When the reaction mixture was stirred instead of ultrasonically irradiated, only a fraction of the lead oxide was converted to lead dioxide, and lead sulfate was the main reaction product.     

One-pot isocyanide-based five-component reaction: Synthesis of highly functionalized N-cyclohexyl-2-(2,4-dioxo-2,3,4,5 tetrahydro-1H-benzo[b][1,5]diazepin-3-yl)-2-phenylacetamides

A new protocol has been developed for the efficient synthesis of structurally diverse N-cyclohexyl-2-(2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,5]diazepin-3-yl)-2-phenylacetamides through a one-pot, five-component condensation reaction of an aromatic diamine, an aromatic aldehyde, an isocyanide, ethyl malonyl chloride, and water in dichloromethane with good yields, at ambient temperature, in the presence of MgCl₂ as a catalyst.     

Momentum-Space Decoherence of Distinguishable and Identical Particles in the Caldeira–Leggett Formalism

In this work, momentum-space decoherence using minimum and nonminimum-uncertainty-product (stretched) Gaussian wave packets in the framework of Caldeira–Leggett formalism and under the presence of a linear potential is studied. As a dimensionless measure of decoherence, purity, a quantity appearing in the definition of the linear entropy, is studied taking into account the role of the stretching parameter. Special emphasis is on the open dynamics of the well-known cat states and bosons and fermions compared to distinguishable particles. For the cat state, while the stretching parameter speeds up the decoherence, the external linear potential strength does not affect the decoherence time; only the interference pattern is shifted. Furthermore, the interference pattern is not observed for minimum-uncertainty-product-Gaussian wave packets in the momentum space. Concerning bosons and fermions, the question we have addressed is how the symmetry of the wave functions of indistinguishable particles is manifested in the decoherence process, which is understood here as the loss of being indistinguishable due to the gradual emergence of classical statistics with time. We have observed that the initial bunching and anti-bunching character of bosons and fermions, respectively, in the momentum space are not preserved as a function of the environmental parameters, temperature, and damping constant. However, fermionic distributions are slightly broader than the distinguishable ones and these similar to the bosonic distributions. This general behavior could be interpreted as a residual reminder of the symmetry of the wave functions in the momentum space for this open dynamics.     

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal plants have an antiviral effect that can prevent humans from this coronavirus infection using the most reliable molecular docking method; in our case, we focused on the main protease (M^pro) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine–M^pro and somniferine–RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2.