Efficient Piezoelectric Energy Harvesting from a Discrete Hybrid Bismuth Bromide Ferroelectric Templated by Phosphonium Cation

Bismuth containing hybrid molecular ferroelectrics are receiving tremendous attention in recent years owing to their stable and non-toxic composition. However, these perovskite-like structures are primarily limited to ammonium cations. Herein, we report a new phosphonium based discrete perovskite-like hybrid ferroelectric with a formula [Me(Ph)₃P]₃[Bi₂Br₉] ( MTPBB ) and its mechanical energy harvesting capability. The Polarization-Electric field (P-E) measurements resulted in a well-defined ferroelectric hysteresis loop with a remnant polarization value of 2.1 μC cm⁻². Piezoresponse force microscopy experiments enabled visualization of the ferroelectric domain structure and evaluation of the piezoelectric strain coefficient (d₃₃) for an MTPBB single crystal and thin film sample. Furthermore, flexible devices incorporating MTPBB in polydimethylsiloxane (PDMS) matrix at various concentrations were fabricated and explored for their mechanical energy harvesting properties. The champion device with 20 wt % of MTPBB in PDMS rendered a maximum peak-to-peak open-circuit voltage of 22.9 V and a maximum power density of 7 μW cm⁻² at an optimal load of 4 MΩ. Moreover, the potential of MTPBB -based devices in low power electronics was demonstrated by storing the harvested energy in various electrolytic capacitors.     

Chemical Composition of Essential Oil from Pilea microphylla and its Antimicrobial Activity

Chemistry of Natural Compounds -     

Ni(II) and Cu(II) complexes of bidentate thiosemicarbazone ligand: Synthesis,structural, theoretical,biological studies and molecular modeling

The conventional condensation and refluxing process was employed to synthesize Ni(II) and Cu(II) complexes of Methylcarbamatethiosemicarbazone ligand. Reactions were carried out at the pH of 7. The molar ratio of the ligand and metal salt was 2:1. The structures of the synthesized metal complexes were suggested by different analytical techniques such as magnetic susceptibility, molar conductance, IR, EPR and UV spectroscopy. Experimental studies confirmed the octahedral geometry for all the complexes. The geometry of the ligand and complexes were also confirmed by theoretical studies. The complexes were investigated for biological action against pathogenic fungi (C. krusei, C. albican) and bacteria (S. aureus, E. coli). The antimicrobial results confirmed superior inhibition potential of the metal complexes as compared with the parent ligand. The enhanced antimicrobial activities might be due to the chelation. Molecular-docking assays confirmed the strong interaction of ligand with target antimicrobial protein DNA gyrase-B.     

Functional analysis of repositioned anilide derivatives as anticancer compounds

Off the different types cancers 40% of the population have been observed to be affected by leukemia. Contemporary therapeutics is focusing on generation of new synthetic analogues that can exert maximum positive physiological effect with minimum dosage and negligible deleterious side effects. New generation pharmacists are focusing on such promising effects of Imatinib (a potential anti-cancer drug molecule), Dasatinib, Pelitinib and Nilotinib. The present research study focuses on novel synthesized anilides derivative against BCR-ABL kinase as potential anti-leukemic agent. Validation of the compounds by molecular docking with specific BCR-ABL kinase confirmed their activity. Toxicity prediction of these compounds helped to identify sustainability as therapeutic molecules. The IC₅₀ values were calculated (211 ug, 175 ug, 272ug for compounds A, B, C resp.) and the mode of cell death was gauged by DNA laddering assay. The cells were observed to be induced for programmed cell death. By validating and in-vivo testing of three synthesized compounds, the compound B was observed to be more stable thermodynamically with a potentially vital active site and appears to be a promising anti-leukemic factor. The present research thus lays a preliminary platform in world of pharmaceutics, where these new analogues appear to be efficient, target specific and less toxic molecules.     

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol⁻¹.     

Approximation of Solutions of Fractional-Order Delayed Cellular Neural Network on $$\varvec{[0,\infty )}$$

In this paper, we study a class of fractional-order cellular neural network containing delay. We prove the existence and uniqueness of the equilibrium solution followed by boundedness. Based on the theory of fractional calculus, we approximate the solution of the corresponding neural network model over the interval \([0,\infty )\) using discretization method with piecewise constant arguments and variation of constants formula for fractional differential equations. Furthermore, we conclude that the solution of the fractional-delayed system can be approximated for large t by the solution of the equation with piecewise constant arguments, if the corresponding linear system is exponentially stable. At the end, we give two numerical examples to validate our theoretical findings.