Novel pyrochlore type europium stannate - tungsten disulfide heterostructure for light driven carbon dioxide reduction and nitrogen fixation.

The reduction of carbon dioxide (CO2) and nitrogen (N2) to value-added products is a substantial area of research in the fields of sustainable chemistry and renewable energy that aims at reducing greenhouse gas emissions and the production of alternative fuels and chemicals. The current work deals with the synthesis of pyrochlore-type europium stannate (Eu2Sn2O7: EuSnO), tungsten disulfide (WS2:WS), and novel EuSnO/WS heterostructure by a simple and facile co-precipitation-aided hydrothermal method. Using different methods, the morphological and structural analyses of the prepared samples were characterized. It was confirmed that a heterostructure was formed between the cubic EuSnO and the layered WS. Synthesized materials were used for photocatalytic CO2 and N2 reduction under UV and visible light. The amount of CO and CH4 evolved due to CO2 reduction is high in EuSnO/WS (CO = 104, CH4 = 64 µmol h-1 g-1) compared to pure EuSnO (CO = 36, CH4 = 70 µmol h-1 g-1) and WS (CO = 22, CH4 = 1.8 µmol h-1 g-1) under visible light. The same trend was observed even in the N2 fixation reaction under visible light, and the amount of NH4+ produced was found to be 13, 26, and 41 µmol h-1 g-1 in the presence of WS, EuSnO and EuSnO/WS, respectively. Enhanced light-driven activity towards CO2 and N2 reduction reactions in EuSnO/WS is due to the efficient charge separation through the formation of type-II heterostructure, which is in part associated with photocurrent response, photoluminescence, and electrochemical impedence spectroscopic (EIS) results. The EuSnO/WS heterostructure's exceptional stability and reusability may pique the attention of pyrochlore-based composite materials in photocatalytic energy and environmental applications.

Synthesis, biological evaluation and molecular docking study of pyrimidine linked thiazolidinedione derivatives as potential antimicrobial and antitubercular agents.

The design and development of novel antimicrobial agents are highly desired to combat the emergence of medication resistance against microorganisms that cause infections. A series of new pyrimidine-linked thiazolidinedione derivatives (5a-j) were synthesized, characterized, and their antimicrobial properties assessed in the current investigation. Here, novel pyrimidine-linked thiazolidinedione compounds were designed using the molecular hybridization approach. Elemental and spectral techniques were used to determine the structures of the synthesized hybrids. The majority of compounds showed encouraging antibacterial properties. Among the active compounds, 5g, 5i, and 5j showed 1.85, 1.15, and 1.38 times the activity of streptomycin against S. aureus, respectively, with MIC values of 6.4, 10.3, and 8.6 µM. With MIC values of 10.8, 21.9, and 15.4 µM, respectively, the compounds 5g, 5i, and 5j showed 2.14, 1.05, and 1.50 times the activity of linezolid against the methicillin-resistant S. aureus (MRSA) strain. Furthermore, when compared to the reference medications, compounds 5g, 5i, and 5j demonstrated broad-range antimicrobial efficacy against all tested strains of bacteria and fungus. Out of all the compounds that were investigated, compounds 5g, 5i, and 5j showed noteworthy anti-tubercular activity. 5g is the most effective, 1.59 times more effective than reference drug isoniazid. To anticipate the binding manner, the synthesized potent compounds were subjected to molecular docking into the active binding site of MRSA and the mycobacterial membrane protein large 3 (MmpL3) protein. The compounds 5g, 5i, and 5j may eventually serve as lead compounds in the search for antimicrobial and anti-TB therapeutic agents.

Design, synthesis, anticancer activity and docking studies of novel quinazoline-based thiazole derivatives as EGFR kinase inhibitors.

The in vitro anticancer efficacy of a new series of quinazoline-based thiazole derivatives was explored. Three cancer cell lines, MCF-7, HepG2, and A548, as well as the normal Vero cell lines, were tested employing the synthesized quinazoline-based thiazole compounds (4a-j). All of these compounds showed a moderate to significant cytotoxic impact that would have been noticeable and, in some cases, much more pronounced than the widely used drug erlotinib. For the MCF-7, HepG2, and A549 cell lines, respectively, the IC50 values of compound 4i were 2.86, 5.91, and 14.79 µM while those of compound 4j were 3.09, 6.87, and 17.92 µM. For their in vitro inhibitory effects against different EGFR kinases, such as the wild-type, L858R/T790 M, and L858R/T790 M/C797S, all the synthesized compounds were tested. The IC50 values for compound 4f against the wild-type, L858R/T790 M, and L858R/T790 M/C797S mutant EGFR kinases were 2.17, 2.81, and 3.62 nM, respectively. Investigations on the molecular docking of significant molecules indicated potential mechanisms of binding into the EGFR kinase active sites. By using in-silico simulations, compounds' putative drug-like qualities were verified. Finally, it has been shown that the newly synthesized compounds 4i and 4j are good candidates and beneficial for future design, optimization, and research to build more potent and selective EGFR kinase inhibitors with higher anticancer activity.

Ultrasound assisted fabrication of InVO4/In2S3 heterostructure for enhanced sonophotocatalytic degradation of pesticides.

A cost effective and environmentally benign ultrasonic method has been developed for the synthesis of InVO4 (InV), In2S3 (InS) and the InVO4/In2S3 heterostructure (InV/InS). All the designed materials were evaluated for their structural, morphological, spectroscopic, and electrochemical characterizations. Materials were examined for photocatalytic, sonocatalytic, and sonophotocatalytic degradation of carbofuran (CBF) and diazinon (DZN) pesticides under visible light. InV/InS showed enhanced degradation of CBF and DZN when compared to InV and InS. Photocatalytic degradation was accelerated by ultrasonication and found to degrade 97 and 98 % of CBF and DZN in 60 and 70 min, respectively. The reaction conditions, like pH, catalyst dosage, acoustic intensity, and ultrasound power, were carefully optimized. Electron spin resonance (ESR) spectroscopy shows the generation of superoxide radical anion and hydroxyl radicals as reactive species during photoredox reaction. The CBF and DZN degradation intermediates were analyzed using liquid chromatography mass spectroscopy (LC-MS) that shows the mineralization of the CBF and DZN to CO2 and H2O. The effect of Cl-, and PO43- were examined towards degradation of CBF and DZN under optimal conditions in the presence of InV/InS. The degradation of CBF and DZN is decreased in presence of Cl-, CO32- and NO3- but PO43- ions does not show any effect on degradation. The bandgap and Mott-Schottky results suggest the existence of type-II heterostructure between InV and InS through the interface. The synthesis of heterostructure and degradation of pesticides utilizes ultrasonic waves, which prove their multiple applications and attract researchers towards the effective use of sonication.

Theoretical and experimental investigation of novel quinazoline derivatives: synthesis, photophysical, reactive properties, molecular docking and selective HSA biointeraction.

Two new quinazoline derivatives (2a and 2b) were successfully synthesized in this work using the condensation technique in excellent yields. Using spectroscopic techniques and elemental analyses, the compounds were completely characterized. Density functional theory (DFT) computations have been used to examine the title compound's reactive characteristics. Chemical reactivity was predicted using local reactive descriptors and molecule electrostatic potential. Additionally, Time dependent DFT (TD-DFT) simulations were used to examine the impact of solvents on the photophysical characteristics. The affinity of compounds 2a and 2b for human serum albumin (HSA) was further explored using several electronic spectroscopies. Through static mechanisms, both compounds reduce the intrinsic fluorescence of HSA. It is determined that the HSA-2b complex's binding constant is significantly greater than the HSA-2a complex. The fluorescence spectrum measurements proved that the HSA underwent structural changes after interaction with these compounds. It was demonstrated by site marker competitive displacement studies that compounds 2a and 2b preferred to bind to site I in HSA subdomain IIA. Additionally, synchronised fluorescence spectra were utilized to analyze how HSA's conformation changed after interacting with various substances. The molecular docking investigations of these compounds with the three critical HSA binding sites, comprising subdomains IIA, IIIA, and IB, further confirmed the experimental findings. The significant contact between the investigated compounds and HSA was supported by the docking simulations.Communicated by Ramaswamy H. Sarma.