Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A2-D-A1-D-A2-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells.

Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span and efficiency. In this research, seven new molecules were designed to improve the working efficiency of organic solar cells by utilizing a terminal acceptor modification approach. The perceived A2-D-A1-D-A2 configuration-based molecules possess a lower band gap ranging from 1.95 to 2.21 eV compared to the pre-existing reference molecule (RW), which has a band gap of 2.23 eV. The modified molecules also exhibit higher λmax values ranging from 672 to 768 nm in the gaseous and 715-839 nm in solvent phases, respectively, as compared to the (RW) molecule, which has λmax values at 673 and 719 nm in gas and chloroform medium, respectively. The ground state geometries, molecular planarity parameter, and span of deviation from the plane were analyzed to study the planarity of all of the molecules. The natural transition orbitals, the density of state, molecular electrostatic potential, noncovalent interactions, frontier molecular orbitals, and transition density matrix analysis of all studied molecules were executed to validate the optoelectronic properties of these molecules. Improved charge mobilities and dipole moments were observed, as newly designed molecules possessed lower internal reorganization energies. The open circuit voltage (Voc) of W4, W5, W6, and W7 among newly designed molecules was improved as compared to the reference molecule. These results elaborate on the superiority of these novel-designed molecules over the pre-existing (RW) molecule as potential blocks for better organic solar cell applications.

Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies.

New cobalt(II), copper(II), and zinc(II) Schiff metal complexes were synthesized by the condensation reaction of 4-nitrobenzene-1,2-diamine with 3-4-(diethylamino)-2-hydroxybenzaldehyde. Fourier transform infrared, nuclear magnetic resonance, ultraviolet-visible, electron paramagnetic resonance, and high-resolution electrospray ionization mass spectrometry and powder X-ray diffraction were used to characterize the synthesized H2L and its metal complexes. Conductance measurements, magnetic moment estimation, and metal estimation have all been determined and discussed. The electrochemical properties of the synthesized compounds have been determined and discussed using cyclic voltammetry. The molecular structures of H2L and its metal complexes have been optimized using the B3LYP functional and the 6-31G (d,p) basis set, and their parameters have been discussed. The quantum chemical properties of these synthesized compounds have been predicted through charge distribution and molecular orbital analysis. The biological properties of the synthesized compounds' antioxidant, antifungal, and antibacterial activity have been studied and discussed. Furthermore, H2L and its complexes have been docked with HER2-associated target proteins in breast cancer.

Multistage in silico approach to identify novel quinoline derivatives as potential c-kit kinase inhibitors.

The type II-C-KIT signaling network has been extensively studied for its potential as a target for cancer treatment, leading to the investigation of quinoline derivatives as compounds with inhibitory effects on c-Kit kinase. In this study, a multistage approach was employed, including the creation of pharmacophore models, 3D QSAR analysis, virtual screening, docking investigations, and molecular dynamics stimulation. The pharmacophore evaluation included a data set of 29 ligands, which resulted in the generation of the ADDHR_1pharmacophore model as the most promising, with a survival score of 5.6812. The main objective was to utilize the atom-based 3D-QSAR approach for generating robust 3D-QSAR models aimed at identifying new TypeII-C-kit kinase inhibitors. The evaluations of these models have convincingly demonstrated their high predictive power (Q2 = 0.6547, R2 = 0.9947). Using atom-based 3D-QSAR data, a total of 7564 novel compounds were generated from R-group enumeration. Molecular docking and MM-GBSA study revealed that compound A1 exhibited the highest binding score of -9.30 kcal/mol and a Δ GBind value of -90.56 kcal/mol. The ZINC compounds were then screened using the pharmacophore model, followed by virtual screening, which identified ZINC65798256, ZINC09317958, ZINC73187176, and ZINC76176670 as potential candidates with promising docking scores. Among these, ZINC65798256 demonstrated the best binding interactions with amino acid residues, ASP810, LYS623, CYS673, and THR670 (PDB ID: 1T46). To further analyze the structural features and molecular interactions, molecular dynamics simulation was conducted for a time scale of 100 ns.Communicated by Ramaswamy H. Sarma.

Sn-based materials in photocatalysis: A review.

Development and the application of Sn-based materials have become more prevalent in recent years due to concerns regarding the energy crisis, environmental pollution, and the urgent need of constructing inexpensive and highly effective photocatalysis. The recent advancement in Sn-based materials for efficient photocatalysts, such as Sn alloys, Sn oxides, Sn sulfides, Sn selenides, Sn niobates, Sn tantalites, and Sn tungstates, is summarized in this study. Several design ideas for increasing the photoactivity of Sn-based materials in various photocatalytic applications are emphasized. In addition, we considered their present applications in energy generation (H2 evolution, CO2 reduction, and N2 fixation) and environmental remediation (air purification and wastewater treatment). As a result, the current review will deepen the reader's understanding of the properties and potential uses of Sn-based materials in photocatalysis. Hence, this paper will serve as a guide in promoting the domain of Sn-based materials for future photocatalytic technologies.

Comparative Study of the Effective Properties of 0-3 and Gyroid Triply Periodic Minimal Surface Cement-Piezocomposites.

In the present numerical simulation work, effective elastic and piezoelectric properties are calculated and a comparative study is conducted on a cement matrix-based piezocomposite with 0-3 and gyroid triply periodic minimal surface (TPMS) inclusions. The present study compares the effective properties of different piezoelectric materials having two different types of connectivity of the inclusions namely, 0-3 inclusions where the inclusions are physically separated from each other and are embedded within the matrix and the second one is TPMS inclusions having interpenetrating phase type connectivity. Effective properties are calculated for four different materials at five different volume fractions namely, 10%, 15%, 20%, 25%, and 30% volume fractions of inclusion by volume. In terms of effective properties and direct piezoelectric effect, TPMS piezocomposite is found to perform better compared to 0-3 piezocomposite. Lead-free piezoelectric material 0.5Ba(Ca0.8Zr0.2)O3 - 0.5(Ba0.7Ca0.3)TiO3 demonstrates better performance compared to all other material inclusions studied. The present study attempts to highlight improved piezoelectric effective properties of lead-free material-based piezocomposites with TPMS inclusions.

Negative Poisson's ratio polyethylene matrix and 0.5Ba(Zr0.2 Ti0.8) O3-0.5(Ba0.7 Ca0.3)TiO3 based piezocomposite for sensing and energy harvesting applications.

Finite element studies were conducted on 0.5Ba(Zr0.2 Ti0.8) O3-0.5(Ba0.7 Ca0.3)TiO3 (BCZT) piezoelectric particles embedded in polyethylene matrix to create a piezocomposite having a positive and negative Poisson's ratio of -0.32 and 0.2. Polyethylene with a positive Poisson's ratio is referred to as non-auxetic while those with negative Poisson's ratio are referred to as auxetic or inherently auxetic. The effective elastic and piezoelectric properties were calculated at volume fractions of (4%, 8% to 24%) to study their sensing and harvesting performance. This study compared lead-free auxetic 0-3 piezocomposite for sensing and energy harvesting with non-auxetic one. Inherently auxetic piezocomposites have been studied for their elastic and piezoelectric properties and improved mechanical coupling, but their sensing and energy harvesting capabilities and behavior patterns have not been explored in previous literatures. The effect of Poisson's ratio ranging between -0.9 to 0.4 on the sensing and energy harvesting performance of an inherently auxetic lead free piezocomposite composite with BCZT inclusions has also not been studied before, motivating the author to conduct the present study. Auxetic piezocomposite demonstrated an overall improvement in performance in terms of higher sensing voltage and harvested power. The study was repeated at a constant volume fraction of 24% for a range of Poisson's ratio varied between -0.9 to 0.4. Enhanced performance was observed at the extreme negative end of the Poisson's ratio spectrum. This paper demonstrates the potential improvements by exploiting auxetic matrices in future piezocomposite sensors and energy harvesters.

Effect of Poling on Multicatalytic Performance of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Sr0.3)TiO3 Ferroelectric Ceramic for Dye Degradation.

Ferroelectric materials with a spontaneous polarization are proven to be potential multicatalysts in water remediation applications. The composition of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Sr0.3)TiO3 (BST-BZT) was examined for photocatalysis, piezocatalysis, and piezo-photocatalysis processes by degrading an azo dye named methylene blue (MB). Generally, dis-aligned dipoles restrict the catalytic activities due to which the BST-BZT powder sample was poled by the corona poling technique. Coupled piezocatalysis and photocatalysis process, i.e., the piezo-photocatalysis process has shown maximum dye degradation. There was a significant improvement in degradation efficiency by using a poled BST-BZT sample compared to the unpoled sample in all processes, thus the results suggest an extensive scope of poled ferroelectric ceramic powder in the catalysis field.

In-silico Investigations of quinine and quinidine as potential Inhibitors of AKR1B1 and AKR1B10: Functional and structural characterization.

The aberrant expression of aldo keto reductases (AKR1B1 & AKR1B10) has been extensively studied in different types of cancer especially the colon cancer but a very few studies have yet been reported regarding the discovery of inhibitors for the treatment of colon cancer by targeting these isozymes. Therefore, there is a need of selective inhibitors of both targets for the eradication of colon cancer. Currently, the study is focused on the exploration of two quinolone compounds i.e., (S)-(6-Methoxyquinolin-4-yl)[(1S,2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol (Quinidine) and (R)-(6-Methoxyquinolin-4-yl)[(1S,2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol (Quinine) as the potential inhibitors of AKR1B1 and AKR1B10 via detailed in-silico approach. The structural properties including vibrational frequencies, dipole moment, polarizability and the optimization energies were estimated using density functional theory (DFT) calculations; where both compounds were found chemically reactive. After that, the optimized structures were used for the molecular docking studies and here quinidine was found more selective towards AKR1B1 and quinine exhibited maximum inhibition of AKR1B10. The results of molecular docking studies were validated by molecular dynamics simulations which provided the deep insight of stability of protein ligand complex. At the end, the ADMET properties were determined to demonstrate the druglikeness properties of both selected compounds. These findings suggested further exploration of both compounds at molecular level using different in-vivo and in-vitro approaches that will lead to the designing of potential inhibitor of AKR1B1/AKR1B10 for curing colon cancer and related malignancies.