Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push-pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications.

Modern technological breakthroughs depend on nonlinear optical (NLO) and photovoltaic (PV) materials, essential for creating advanced photonic devices and efficient solar cells. Herein, the NLO, PV, electrical, and photophysical characteristics of proposed chromophores (WLK-1-WLK-6) designed from pyridoquinazolindone-containing triphenylamine have been systematically altered by the addition of different spacers categorized as K1, K2, K3, K4, K5, and K6 (named as i-series). This fine-tuning was accomplished using TD-DFT, DFT computations, and the Scharber model.

Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells.

Context: Dye-sensitized solar cells (DSSCs) present a convincing substitute for conventional silicon-based solar cells because of their possible lower manufacturing costs and versatile uses. Electron injection and dye regeneration processes are important in meeting the need for photosensitizers with improved efficiency and stability. Aimed at enhancing the performance and efficiency of DSSCs, this study focuses on the structural engineering to performance metrics of novel indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers (LHZ1 to LHZ9) with D-D-A-π-A framework.

Molecular Engineering for UV-Vis to NIR Absorption/Emission Bands of Pyrazine-based A-π-D- π-A Switches to Design TiO Tuned Dyes: DFT Insights.

This study investigates the tuning of the UV-Vis/NIR absorption bands of pyrazine-based A-D-A switches for designing efficient UV retardancy over TiO surfaces. The electronic properties and optical characteristics of seven dyes (DP1-DP7) were analyzed using computational methods. The results indicate that the dyes possessed distinct UV-Vis/NIR absorption properties.

Investigating the potential of monocyclic BN and C rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study.

Context: For the first time, the use of monocyclic rings C and BN as sensors for the sensing of carbazole-based anti-cancer drugs, such as tetrahydrocarbazole (THC), mukonal (MKN), murrayanine (MRY), and ellipticine (EPT), is described using DFT simulations and computational characterization. The geometries, electronic properties, stability studies, sensitivity, and adsorption capabilities of C and BN counterparts towards the selected compounds confirm that the analytes interact through active cavities of the C and BN rings of the complexes.

Methods: Based on the interaction energies, the sensitivity of surfaces towards EPT, MKN, MRY, and THC analytes is observed.

Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1-pyrazole chalcones.

Deoxyribonucleic acid (DNA) acts as the most important intracellular target for various drugs. Exploring the DNA binding interactions of small bioactive molecules offers a structural guideline for designing new drugs with higher clinical efficacy and enhanced selectivity. This study presents the facile synthesis of pyrazoline-derived compounds by reacting substituted chalcones with hydrazine hydrate using formic acid.

In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study.

The emergence of artemisinin-resistant variants of Plasmodium falciparum necessitates the urgent search for novel antimalarial drugs. In this regard, an in silico study to screen antimalarial drug candidates from a series of benzimidazole-thiosemicarbazone hybrid molecules with interesting antiplasmodial properties and explore their falcipain-2 (FP2) inhibitory potentials has been undertaken herein. FP2 is a key cysteine protease that degrades hemoglobin in Plasmodium falciparum and is an important biomolecular target in the development of antimalarial drugs.

Metal incorporated aminothiazole-derived compounds: synthesis, density function theory analysis, antibacterial and antioxidant evaluation.

The present study advocates the combined experimental and computational study of metal-based aminothiazole-derived Schiff base ligands. The structure and electronic properties of ligands have been experimentally studied by spectroscopic methods (UV-Vis, FT-IR, H-NMR and C-NMR), mass spectrometry, elemental analysis and theoretically by density function theory (DFT). Computational calculations employing the B3LYP/6-31 + G(d,p) functional of DFT were executed to explore the optimized geometrical structures of ligands along with geometric parameters, molecular electrostatic potential (MEP) surfaces and frontier molecular orbital (FMO) energies.

New organosulfur metallic compounds as potent drugs: synthesis, molecular modeling, spectral, antimicrobial, drug likeness and DFT analysis.

During the present investigation, two new sulfonamide-based Schiff base ligands, 4-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide (L) and 4-{[1-(2-hydroxyphenyl)ethylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide (L), have been synthesized and coordinated with the transition metals (V, Fe, Co, Ni, Cu and Zn). The ligands were characterized by their physical (color, melting point, yield and solubility), spectral (UV-Vis, FT-IR, LC-MS, H NMR and C NMR) and elemental data. The structures of the metal complexes (1)-(12) were evaluated through their physical (magnetic and conductance), spectral (UV-Vis, FT-IR and LC-MS) and elemental data.