Research suggests curcumin\'s safety and efficacy, prompting interest in its use for treating and preventing various human diseases. The current study aimed to predict drag ability of methyl substituted curcumin derivatives (BL1 to BL4) using SwissADME and Density Functional Theory (DFT) approaches. The curcumin derivatives investigated mostly adhere to Lipinski\'s rule of five, with molecular properties including MW, F. Csp3, nHBA, nHBD, and TPSA falling within acceptable limits. The compounds demonstrating high lipophilicity while poor water solubility. The pharmacokinetic evaluation revealed favorable gastrointestinal absorption and blood-brain barrier permeation while none were identified as substrates for P-glycoprotein, however, revealed inhibitory actions against various cytochrome P450 enzymes. Additionally, all derivatives exhibited a consistent bioavailability score of 0.55. Similarly, the DFT computations of the compounds of the curcumin derivatives were conducted at B3LYP/6-311 G** level to predict and then assess the key electronic characteristics underlying the bioactivity. Accordingly, the BL4 molecule (ΔEgap= 4.105 eV) would prefer to interact with the external molecular system more than the other molecules due to having the biggest energy gap. The ΔNmax (2.328 eV) and Δεback-donat. (-0.446 eV) scores implied that BL1 would have more charge transfer capability and the lowest stability via back donation among the compounds. In short, the derivative (BL1 to BL4) exhibited strong extrinsic therapeutic properties and therefore stand eligible for further in vitro and in vivo studies.

Hydrogen is a fuel of the future that has the potential to replace conventional fossil fuels in several applications. The quickest and most effective method of producing pure hydrogen with no carbon emissions is water electrolysis. Developing highly active electrocatalysts is crucial due to the slow kinetics of oxygen and hydrogen evolution, which limit the usage of precious metals in water splitting. Interfacial engineering of heterostructures has sparked widespread interest in improving charge transfer efficiency and optimizing adsorption/desorption energetics. The emergence of a built-in-electric field between RuO2 and MgFe-LDH improves the catalytic efficiency toward water splitting reaction. However, LDH-based materials suffer from poor conductivity, necessitating the design of 1D materials by integration of RuO2/ MgFe-LDH to enhance catalytic properties through large surface areas and high electronic conductivity. Experimental results demonstrate lower overpotentials (273 and 122 mV at 10 mA cm-2) and remarkable stability (60 h) for the RuO2/MgFe-LDH/Fiber heterostructure in OER (1 m KOH) and HER (0.5 m H2SO4) reactions. Density functional theory (DFT) unveils a synergistic mechanism at the RuO2/MgFe-LDH interface, leading to enhanced catalytic activity in OER and improved adsorption energy for hydrogen atoms, thereby facilitating HER catalysis.

Textile-toxic synthetic dyes, which possess complex aromatic structures, are emitted into wastewater from various branches. To address this issue, the adsorption process was applied as an attractive method for the removal of dye contaminants from water in this article. An unprecedented integrated experimental study has been carried out, accompanied by theoretical simulations at the DFT-B3LYP/6-31G (d,P) level of theory to investigate how single Maxilon Blue GRL (MxB) dye or and its mixture with MG (Malachite Green) dyes interact with the adsorbent and compare the obtained results with the data obtained through experimentation. The full geometry optimization revealed the physical adsorption of dyes on the Al2O3 surface. Non-linear optical properties (NLO) results emphasized that the complex MG-Al2O3-MxB is a highly promising material in photo-applications, and the adsorbed binary system is energetically more favorable compared to the adsorbed sole dye system. The experimental results for (MxB) dye adsorption onto γ-Al2O3 affirmed that the optimum conditions to get more than 98% uptake were at dye concentration 100 ppm, pH 10, adsorbent content 0.05 g, and equilibrium time only 20 min. The kinetic and isothermal studies revealed that the adsorption accepted with the pseudo-second-order and Freundlich isotherm model, respectively. The removal efficiency of the mixture of MxB and MG dyes was the highest but did not change clearly with increasing the % of any of them. The details of the interaction mechanisms of the sole and binary dyes were proven.

Cancer is a broad classification of diseases that can affect any organ or body tissue due to aberrant cellular proliferation for unknown reasons. Many present chemotherapeutic drugs are highly toxic and have little selectivity. Additionally, they lead to the development of medication resistance. Therefore, developing tailored chemotherapeutic drugs with minimal side effects and good selectivity is crucial for cancer treatment. 2-(1H)-Quinazolinone is one of the vital scaffold and anticancer activity is one of the prominent biological activities of this class. Here we report the novel set of amide-enriched 2-(1H)-quinazolinone derivatives (7a-j) and their apoptotic activity with the help of MTT assay method against four human cancer cell lines: PC3 (prostate cancer), DU-145 (prostate cancer), A549 (lung cancer), and MCF7 (breast cancer). When compared to etoposide, every synthetic test compound (7a-j) exhibited moderate to excellent activity. The IC50 values of the new amide derivatives (7a-j) varied from 0.07 ± 0.0061 μM to 10.8 ± 0.69 μM. While the positive control, etoposide, exhibited 1.97 ± 0.45 μM to 3.08 ± 0.135 μM range. Among the novel amide derivatives (7a-j), in particular, 7i and 7j showed strong apoptotic activity against MCF7; 7h showed against PC3, and 7g showed against DU-145. Molecular docking studies of test compounds (7a-j) with the EGFR tyrosine kinase domain (PDB ID: 1M17) protein provided the significant docking scores for each test compound (7a-j) (-9.00 to -9.67 kcal/mol). Additionally, DFT investigations and MD simulations validated the predictions of molecular docking. According to the findings of the ADME analysis, oral absorption by humans is anticipated to be higher than 85 % for all test compounds.

We present the design and synthesis of four new schiff bases viz., two each of phenothiazine and coumarin derivatives. The structures were proposed based on FT-IR, 1H NMR, 13C NMR and mass spectral data. The photophysical, solvatochromic and electrochemical studies of all the compounds were carried out. Furthermore, theoretical studies such as density functional theory (DFT) were carried out to gain a better understanding of the compounds\' intramolecular charge transfer properties and electronic structures. Good agreement was noticed between the HOMO-LUMO energy gap obtained from DFT studies and that calculated from absorption threshold wavelengths. All the compounds showed Stokes shifts in the range of 6345-11,405 cm-1. These findings showed that the new schiff bases could be considered as attractive candidates for use in the development of OLEDs, organic electrical devices and optoelectronic devices. Newly synthesized compounds were tested for biological activities. When compared to conventional standards, gallic acid and indomethacin, the schiff bases showed better antioxidant and antiinflammatory activities, respectively.

The oxidative coupling reaction of two Ni(II) porphyrins meso-substituted with three and four phenyl groups, Ni(II) 5,10,15-(triphenyl)porphyrin (NiPh3P) and Ni(II) 5,10,15,20-(tetraphenyl)porphyrin (NiPh4P) respectively, was investigated in a oxidative chemical vapor deposition (oCVD) process. Irrespective of the number of meso-substituents, high-resolution mass spectrometry evidences the formation of oligomeric species containing up to five porphyrin units. UV-Vis-NIR and XPS analyses of the oCVD films highlighted a strong dependence of the intermolecular coupling reaction with the substrate temperature. Specifically, higher substrate temperatures yield lowering of valence band maxima and reduction of the band gap. The formation of conjugated polymeric assemblies results in increased conductivities as compared to their sublimed counterparts. Yet, electrocatalytic measurements exhibit water oxidation onset overpotentials (308 mV for pNiPh3P and 343 mV for pNiPh4P) comparatively higher than the onset overpotential measured for the oCVD film from Ni(II) 5,15-(diphenyl)porphyrin (pNiPh2P), i. e. 283 mV. Although DFT and comparative oCVD studies suggest the formation of directly fused porphyrins involving \'phenyl-mediated\' and β-β linkages when reacting tetra-meso-substituted porphyrins, the present findings highlight that multiple direct fusion (β-β/meso-meso/β-β or meso-β/β-meso) is essential for Ni(II) porphyrin-based conjugated polymers to enable a dinuclear radical oxo-coupling operating mechanism for water oxidation at low overpotential and durable catalytic activity.

In this study, the impact of lead (Pb) doping on the photoelectrochemical (PEC) water splitting performance of tungsten oxide (WO3) photoanodes was investigated through a combination of experimental and theoretical approaches. Pb-doped WO3 nanostructured thin films were synthesized hydrothermally, and extensive characterizations were conducted to study their morphologies, band edge, optical and photoelectrochemical properties. Pb-doped WO3 exhibited efficient carrier density and charge separations by reducing the charge transfer resistance. The 0.96 at% Pb doping shows a record photocurrent of ∼ 1.49 mAcm-2 and ∼ 3.44 mAcm-2 (with the hole scavenger) at 1.23 V vs. RHE besides yielding a high charge separation and Faradaic efficiencies of ∼ 86 % and > 90 %, respectively. A shift in the Fermi level towards the conduction band was also observed upon the Pb doping. Additionally, density functional theory (DFT) simulations demonstrated the changes in the density of states and bandgap upon Pb doping, exhibiting favorable changes in the surface and bulk properties of WO3.

An efficient and practical method for the N-alkynylation of 7-azaindoles has been established by using CuI/DMAP catalytic system at room temperature and in open air. This simple protocol has been successfully employed in the synthesis of a wide range of N-alkynylated 7-azaindoles with good yields. Also, this approach is well-suited for large-scale N-alkynylation reactions. The designed N-alkynylated 7-azaindoles were further subjected to Cu-/Ir-catalyzed alkyne-azide cycloaddition (CuAAC/IrAAC) or \"click\" reaction for the rapid synthesis of 1,4-/1,5 disubstituted 1,2,3-triazole decorated 7-azaindoles. A mechanistic study based on density functional theory (DFT) calculations and ultraviolet-visible (UV) spectroscopic studies revealed that the CuI and DMAP combination formed a [CuII(DMAP)2I2] species, which acts as an active catalyst. The DFT method was used to assess the energetic viability of an organometallic in the C-N bond formation pathway originating from the [CuII(DMAP)2I2] complex. We expect that the newly designed Cu/DMAP/alkyne system will offer valuable insights into the field of Cu-catalyzed transformations.

We report the Cu(II) catalyzed synthesis of β-disubstituted ketones from styrene via oxo-alkylation with unactivated cycloalkanes as the alkylating agent in presence of tert-butylhydroperoxide (TBHP) and 1-methylimidazole as oxidant and base respectively. β-disubstituted ketones are known to be synthesized by using either expensive Ru/Ir complexes, or low-cost metal complexes (e. g., Fe, Mn) with activated species like aldehyde, acid, alcohol, or phthalimide derivatives as the alkylating agent, however, use of unactivated cycloalkanes directly as the alkylating agent remains challenging. A wide range of aliphatic C-H substrates as well as various olefinic arenes and heteroarene (35 substrates including 14 new substrates) are well-tolerated in this method. Hammett analysis shed more light on the substitution effect in the olefinic part on the overall mechanism. Furthermore, the controlled experiments, kinetic isotope effect study, and theoretical calculations (DFT) enable us to gain deeper insight of mechanistic intricacies of this new simple and atom-economic methodology.

Medicinal plants are the main source of active chemical constituents responsible for curing or mitigating various ailments. To discover new, safe, and effective drug candidates the isolation and screening of natural products are essential. In the current research work, lapachol was isolated from Fernandoa adenophylla, which was evaluated for anti-inflammatory effect followed by molecular docking. The isolated compound was tested for anti-inflammatory effects using in vitro (HRBC assay) and in vivo (xylene-induced ear edema) experimental models. Various concentrations of lapachol demonstrated anti-inflammatory effects with a percent potential of 77.96 at 100 μM. Different concentrations of Lapachol demonstrated a dose-dependent anti-edematous effect with a maximum percent effect of 77.9 % at a higher dose. The histopathological study revealed that the application of xylene led to a significant increase in ear thickness, along with clear signs of ear edema and infiltration of inflammatory cells, as well as epidermal hyperplasia of the dermis when compared to the control group. However, treatment with the investigated compound showed a significant reduction in ear thickness and pathological differences comparable to those observed in the group treated with diclofenac. Density functional theory calculations are accomplished to gain insight into structural and spectroscopic properties. Geometry optimization, FMO, and MEP analyses are performed. Overall, the molecular docking results indicate that lapachol has potential as a COX inhibitor by binding to the active sites of both COX-1 and COX-2 enzymes.