Unveiling the binding interaction of zinc (II) complexes of homologous Schiff-base ligands on the surface of BSA protein: A combined experimental and theoretical approach

Four new zinc (II) complexes [Zn (HL¹H)Br₂] (1), [Zn (HL¹H)Cl₂] (2), [Zn₂(HL²)Br₃] (3), and [Zn (HL²)Cl] (4) have been synthesized by adopting template synthetic strategy and utilizing two homologous Schiff base ligands (H₂L¹ = 4-bromo-2-{[2-(2-hydroxyethylamino)-ethylimino]-methyl}-6-methoxyphenol, H₂L² = 4-bromo-2-{[3-(2-hydroxyethylamino)propylimino]methyl}-6-methoxyphenol), differing in one -CH₂- unit in the ligating backbone, by adopting template synthetic strategy. All the complexes have been characterized by single crystal X-ray diffraction analysis as well as by other routine physicochemical techniques. Ligand mediated structural variations have been observed and rationalized by density functional theoretical (DFT) calculations. Interaction of the complexes 1–4 with Bovine Serum Albumin protein (BSA) has been studied by different spectroscopic techniques. A complete thermodynamic profile (ΔH^o, ΔS^o and ΔG^o) was evaluated initially from the change in absorption and fluorescence spectra upon addition of BSA to the complexes. Appreciable binding constant values in the range ~ 0.94–4.51 × 10⁴ M⁻¹ indicate efficient binding tendency of the complexes to BSA with the sequence 1 ≅ 2 > 3 ≅ 4. Circular dichroism (CD), isothermal calorimetric titration experiments, molecular docking and molecular dynamics have been performed to gain deep insight into the binding regions of complex 1 to BSA. Experimental evidences suggest an interaction of zinc complexes at the surface of BSA protein and this particular binding has been exploited to determine unknown concentration of BSA protein. For this purpose complex 1 was explored as a BSA protein quantification tool.     

Porosity Switching in Polymorphic Porous Organic Cages with Exceptional Chemical Stability

Porous solids that can be switched between different forms with distinct physical properties are appealing candidates for separation, catalysis, and host–guest chemistry. In this regard, porous organic cages (POCs) are of profound interest because of their solution‐state accessibility. However, the application of POCs is limited by poor chemical stability. Synthesis of an exceptionally stable imine‐linked (4+6) porous organic cage ( TpOMe‐CDA ) is reported using 2,4,6‐trimethoxy‐1,3,5‐triformyl benzene (TpOMe) as a precursor aldehyde. Introduction of the ‐OMe functional group to the aldehyde creates significant steric and hydrophobic characteristics in the environment around the imine bonds that protects the cage molecules from hydrolysis in the presence of acids or bases. The electronic effect of the ‐OMe group also plays an important role in enhancing the stability of the reported POCs. As a consequence, TpOMe‐CDA reveals exceptional chemical stability in neutral, acidic and basic conditions, even in 12 m NaOH. Interestingly, TpOMe‐CDA exists in three different porous and non‐porous polymorphic forms (α, β, and γ) with respect to differences in crystallographic packing and the orientation of the flexible methoxy groups. All of the polymorphs retain their crystallinity even after treatment with acids and bases. All the polymorphs of TpOMe‐CDA differ significantly in their properties as well as morphology and could be reversibly switched in the presence of an external stimulus.     

Ageratum conyzoides L. and Its Secondary Metabolites in the Management of Different Fungal Pathogens

Ageratum conyzoides L. (Family—Asteraceae) is an annual aromatic invasive herb, mainly distributed over the tropical and subtropical regions of the world. It owns a reputed history of indigenous remedial uses, including as a wound dressing, an antimicrobial, and mouthwash as well as in treatment of dysentery, diarrhea, skin diseases, etc. In this review, the core idea is to present the antifungal potential of the selected medicinal plant and its secondary metabolites against different fungal pathogens. Additionally, toxicological studies (safety profile) conducted on the amazing plant A. conyzoides L. are discussed for the possible clinical development of this medicinal herb. Articles available from 2000 to 2020 were reviewed in detail to exhibit recent appraisals of the antifungal properties of A. conyzoides. Efforts were aimed at delivering evidences for the medicinal application of A. conyzoides by using globally recognized scientific search engines and databases so that an efficient approach for filling the lacunae in the research and development of antifungal drugs can be adopted. After analyzing the literature, it can be reported that the selected medicinal plant effectively suppressed the growth of numerous fungal species, such as Aspergillus, Alternaria, Candida, Fusarium, Phytophthora, and Pythium, owing to the presence of various secondary metabolites, particularly chromenes, terpenoids, flavonoids and coumarins. The possible mechanism of action of different secondary metabolites of the plant against fungal pathogens is also discussed briefly. However, it was found that only a few studies have been performed to demonstrate the plant’s dosage and safety profile in humans. Considered all together, A. conyzoides extract and its constituents may act as a promising biosource for the development of effective antifungal formulations for clinical use. However, in order to establish safety and efficacy, additional scientific research is required to explore chronic toxicological effects of ageratum, to determine the probability of interactions when used with different herbs, and to identify safe dosage. The particulars presented here not only bridge this gap but also furnish future research strategies for the investigators in microbiology, ethno-pharmacology, and drug discovery.     

Review of heat transport properties of solar heat transfer fluids

The present article reviews the test techniques for some of the important heat transport properties of oils such as viscosity, density, specific heat capacity and thermal conductivity mainly used for characterization of heat transfer fluids. It can be seen that while density of oils can be tested at higher temperatures, the other heat transport properties of oils like viscosity, specific heat capacity and thermal conductivity have a limitation of being tested at low temperatures below 100–150 °C. While quite a few number of researchers have reported evaluation of heat transfer properties like specific heat capacity and thermal conductivity of oils by different methods, there remains a huge scope of debate and discussions on the repeatability and reproducibility of such tests, especially in case of oils used in high-temperature applications. A lot of insight has been gathered with respect to testing of thermal conductivity of oils, and several common test methods have been compared with each other. Lastly, two mathematical models, reported in the literature in open domain, have been reviewed and compared with each other. If the oils are to be used at elevated temperatures, like heat transfer fluids used in concentrated solar power generation where temperatures go as high as 400 °C and beyond, there is an urgent need to standardize a laboratory test method for performance evaluation of heat transport properties, which can help in formulating new generation oils based on novel chemistries and technologies like nanofluids, synthetic oils of novel chemistries, molten salts and molten metals.     

Redefining the transparency order

In this paper, we consider the multi-bit Differential Power Analysis (DPA) in the Hamming weight model. In this regard, we revisit the definition of Transparency Order (\(\mathsf {TO}\)) from the work of Prouff (FSE 2005) and find that the definition has certain limitations. Although this work has been quite well referred in the literature, surprisingly, these limitations remained unexplored for almost a decade. We analyse the definition from scratch, modify it and finally provide a definition with better insight that can theoretically capture DPA in Hamming weight model for hardware implementation with precharge logic. At the end, we confront the notion of (revised) transparency order with attack simulations in order to study to what extent the low transparency order of an s-box impacts the efficiency of a side channel attack against its processing. To the best of our knowledge, this is the first time that such a critical analysis is conducted (even considering the original notion of Prouff). It practically confirms that the transparency order is indeed related to the resistance of the s-box against side-channel attacks, but it also shows that it is not sufficient alone to directly achieve a satisfying level of security. Regarding this point, our conclusion is that the (revised) transparency order is a valuable criterion to consider when designing a cryptographic algorithm, and even if it does not preclude to also use classical countermeasures like masking or shuffling, it enables to improve their effectiveness.     

Elastic Energy Minimization and the Recoverable Strains of Polycrystalline Shape‐Memory Materials

Shape‐memory behavior is the ability of certain materials to recover, on heating, apparently plastic deformation sustained below a critical temperature. Some materials have good shape‐memory behavior as single crystals but little or none as polycrystals, while others have good shape‐memory behavior even as polycrystals. We propose a method for explaining the difference. Our approach is based on elastic energy minimization. It leads to a special class of nonlinear homogenization problems, involving integrands that are degenerate near the origin. We explore the behavior of these problems through various examples and bounds. The elementary “Taylor bound” and the newer “translation method” are central to our analysis. Accepted October 26, 1995     

Kinetics of phase transformations in the peridynamic formulation of continuum mechanics

We study the kinetics of phase transformations in solids using the peridynamic formulation of continuum mechanics. The peridynamic theory is a nonlocal formulation that does not involve spatial derivatives, and is a powerful tool to study defects such as cracks and interfaces.We apply the peridynamic formulation to the motion of phase boundaries in one dimension. We show that unlike the classical continuum theory, the peridynamic formulation does not require any extraneous constitutive laws such as the kinetic relation (the relation between the velocity of the interface and the thermodynamic driving force acting across it) or the nucleation criterion (the criterion that determines whether a new phase arises from a single phase). Instead this information is obtained from inside the theory simply by specifying the inter-particle interaction. We derive a nucleation criterion by examining nucleation as a dynamic instability. We find the induced kinetic relation by analyzing the solutions of impact and release problems, and also directly by viewing phase boundaries as traveling waves.We also study the interaction of a phase boundary with an elastic non-transforming inclusion in two dimensions. We find that phase boundaries remain essentially planar with little bowing. Further, we find a new mechanism whereby acoustic waves ahead of the phase boundary nucleate new phase boundaries at the edges of the inclusion while the original phase boundary slows down or stops. Transformation proceeds as the freshly nucleated phase boundaries propagate leaving behind some untransformed martensite around the inclusion.     

Onset of Surface Damage in Modular Orthopedic Implants: Influence of Normal Contact Loading and Stress-assisted Dissolution

Surface damage at interfaces of modular implants results from repeated fretting contacts between metallic surfaces in a corrosive environment. As a first step in understanding this complex process, multi-asperity contact experiments were conducted to characterize roughness evolution due to action of contact loads and exposure to a reactive environment. Cobalt–chromium specimens with surface roughness similar to modular implant were first subjected to only contact loading and subsequently, to alternating contact loads and exposure to reactive environment. During repeated normal contact loading, amplitude of surface roughness reached a steady value after decreasing during the first few cycles. However during the second phase surface roughness amplitude continuously evolved—decreasing during contact loading and increasing on exposure to corrosive environment. The increase in roughness amplitude during surface reaction depended on the magnitude of applied contact loads. A damage mechanism that incorporates contact-induced residual stress development and stress-assisted dissolution is proposed to elucidate the measured surface roughness evolution.     

One-pot facile synthesis,crystal structure and antifungal activity of 1,2,3-triazoles bridged with amine-amide functionalities

A library of twenty five 1,2,3-triazoles bridged with amine-amide functionalities have been synthesized from reaction of N-substituted(prop-2-yn-1-yl)amines (2a–2e), 2-bromo-N-arylacetamides (4a–4e) and sodium azide through copper(I)-catalyzed alkyne-azide cycloaddition. The synthesized compounds were characterized by using FTIR, ¹H NMR, ¹³C NMR, and HRMS techniques. The structures of synthesized 5a (CCDC 1569245) and 5h (CCDC 1569249) were also confirmed by X-ray crystallography. Antifungal evaluation of newly synthesized triazoles was carried out against – Candida albicans and Aspergillus niger. Biological screening of synthesized 1,2,3-triazoles revealed moderate to good antifungal activity against tested strains.