Effects of pure AcOH and mixed AcOH–CS (CS?=?CH3CN and THF) solvents on the rate of cleavage of phthalic anhydride (PAn)

The values of pseudo-first-order rate constants (k _obs) for the acetolysis of phthalic anhydride (PAn) increase from 6.60?×?10^?7 to 31.5?×?10^?7?s^?1 with the increase in temperature from 30 to 50?°C. These values of k _obs give activation parameters ?H* and ?S* as 14.4?±?0.4?kcal?mol^?1 and ?39.1?±?1.3?cal?K^?1?mol^?1, respectively. The values of k _obs remain essentially unchanged with the increase in the content of CS (CS?=?CH₃CN or THF) from 0 to 40?% v/v in mixed AcOH?CCS solvents. These observations have been explained qualitatively.     

The equivalence of Bell's inequality and the Nash inequality in a quantum game-theoretic setting

The interaction of competing agents is described by classical game theory. It is now well known that this can be extended to the quantum domain, where agents obey the rules of quantum mechanics. This is of emerging interest for exploring quantum foundations, quantum protocols, quantum auctions, quantum cryptography, and the dynamics of quantum cryptocurrency, for example. In this paper, we investigate two-player games in which a strategy pair can exist as a Nash equilibrium when the games obey the rules of quantum mechanics. Using a generalized Einstein–Podolsky–Rosen (EPR) setting for two-player quantum games, and considering a particular strategy pair, we identify sets of games for which the pair can exist as a Nash equilibrium only when Bell's inequality is violated. We thus determine specific games for which the Nash inequality becomes equivalent to Bell's inequality for the considered strategy pair.     

Discovery of Bispecific Lead Compounds from Azadirachta indica against ZIKA NS2B-NS3 Protease and NS5 RNA Dependent RNA Polymerase Using Molecular Simulations

Zika virus (ZIKV) has been characterized as one of many potential pathogens and placed under future epidemic outbreaks by the WHO. However, a lack of potential therapeutics can result in an uncontrolled pandemic as with other human pandemic viruses. Therefore, prioritized effective therapeutics development has been recommended against ZIKV. In this context, the present study adopted a strategy to explore the lead compounds from Azadirachta indica against ZIKV via concurrent inhibition of the NS2B-NS3 protease (ZIKV^pro) and NS5 RNA dependent RNA polymerase (ZIKV^RdRp) proteins using molecular simulations. Initially, structure-based virtual screening of 44 bioflavonoids reported in Azadirachta indica against the crystal structures of targeted ZIKV proteins resulted in the identification of the top four common bioflavonoids, viz. Rutin, Nicotiflorin, Isoquercitrin, and Hyperoside. These compounds showed substantial docking energy (−7.9 to −11.01 kcal/mol) and intermolecular interactions with essential residues of ZIKV^pro (B:His⁵¹, B:Asp⁷⁵, and B:Ser¹³⁵) and ZIKV^RdRp (Asp⁵⁴⁰, Ile⁷⁹⁹, and Asp⁶⁶⁵) by comparison to the reference compounds, O7N inhibitor (ZIKV^pro) and Sofosbuvir inhibitor (ZIKV^RdRp). Besides, long interval molecular dynamics simulation (500 ns) on the selected docked poses reveals stability of the respective docked poses contributed by intermolecular hydrogen bonds and hydrophobic interactions. The predicted complex stability was further supported by calculated end-point binding free energy using molecular mechanics generalized born surface area (MM/GBSA) method. Consequently, the identified common bioflavonoids are recommended as promising therapeutic inhibitors of ZIKV^pro and ZIKV^RdRp against ZIKV for further experimental assessment.     

Nanostructured Lipid Carriers-Hydrogels System for Drug Delivery: Nanohybrid Technology Perspective

Advanced hybrid component development in nanotechnology provides superior functionality in the application of scientific knowledge for the drug delivery industry. The purpose of this paper is to review important nanohybrid perspectives in drug delivery between nanostructured lipid carriers (NLC) and hydrogel systems. The hybrid system may result in the enhancement of each component’s synergistic properties in the mechanical strength of the hydrogel and concomitantly decrease aggregation of the NLC. The significant progress in nanostructured lipid carriers–hydrogels is reviewed here, with an emphasis on their preparation, potential applications, advantages, and underlying issues associated with these exciting materials.     

Novel Carboxylic Acid-Capped Silver Nanoparticles as Antimicrobial and Colorimetric Sensing Agents

The present work reports the synthesis, characterization, and antimicrobial activities of adipic acid-capped silver nanoparticles (AgNPs@AA) and their utilization for selective detection of Hg²⁺ ions in an aqueous solution. The AgNPs were synthesized by the reduction of Ag⁺ ions with NaBH₄ followed by capping with adipic acid. Characterization of as-synthesized AgNPs@AA was carried out by different techniques, including UV–Visible spectroscopy, Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), X-ray diffraction (XRD), Dynamic Light Scattering (DLS), and zeta potential (ZP). In the UV–Vis absorption spectrum, the characteristic absorption band for AgNPs was observed at 404 nm. The hydrodynamic size of as-synthesized AgNPs was found to be 30 ± 5.0 nm. ZP values (−35.5 ± 2.4 mV) showed that NPs possessed a negative charge due to carboxylate ions and were electrostatically stabilized. The AgNPs show potential antimicrobial activity against clinically isolated pathogens. These AgNPs were found to be selectively interacting with Hg²⁺ in an aqueous solution at various concentrations. A calibration curve was constructed by plotting concentration as abscissa and absorbance ratio (A_Control − A_Hg/A_Control) as ordinate. The linear range and limit of detection (LOD) of Hg²⁺ were 0.6–1.6 μM and 0.12 μM, respectively. A rapid response time of 4 min was found for the detection of Hg²⁺ by the nano-probe. The effect of pH and temperature on the detection of Hg²⁺ was also investigated. The nano-probe was successfully applied for the detection of Hg²⁺ from tap and river water     

Ultrasound-Assisted Synthesis and In Silico Modeling of Methanesulfonyl-Piperazine-Based Dithiocarbamates as Potential Anticancer,Thrombolytic, and Hemolytic Structural Motifs

Piperazine-based dithiocarbamates serve as important scaffolds for numerous pharmacologically active drugs. The current study investigates the design and synthesis of a series of dithiocarbamates with a piperazine unit as well as their biological activities. Under ultrasound conditions, the corresponding piperazine-1-carbodithioates 5a–5j were synthesized from monosubstituted piperazine 2 and N-phenylacetamides 4a–4j in the presence of sodium acetate and carbon disulfide in methanol. The structures of the newly synthesized piperazines were confirmed, and their anti-lung carcinoma effects were evaluated. A cytotoxic assay was performed to assess the hemolytic and thrombolytic potential of the synthesized piperazines 5a–5j. The types of substituents on the aryl ring were found to affect the anticancer activity of piperazines 5a–5j. Piperazines containing 2-chlorophenyl (5b; cell viability = 25.11 ± 2.49) and 2,4-dimethylphenyl (5i; cell viability = 25.31 ± 3.62) moieties demonstrated the most potent antiproliferative activity. On the other hand, piperazines containing 3,4-dichlorophenyl (5d; 0.1%) and 3,4-dimethylphenyl (5j; 0.1%) rings demonstrated the least cytotoxicity. The piperazine with the 2,5-dimethoxyphenyl moiety (5h; 60.2%) showed the best thrombolytic effect. To determine the mode of binding, in silico modeling of the most potent piperazine (i.e., 5b) was performed, and the results were in accordance with those of antiproliferation. It exhibits a similar binding affinity to PQ10 and an efficient conformational alignment with the lipophilic site of PDE10A conserved for PQ10A.