Progress in Chemical and Biochemical Research

Abstract A series of pyrimidine derivatives was synthesized using an environ-mentally friendly Biginelli reaction, where benzaldehyde analogs, ethyl acetoacetate, and urea were condensed under alkaline conditions. Mo-lecular docking against cyclin-dependent kinase (CDK, PDB ID: 1HCK) revealed docking scores ranging from –5.8 to –8.7, compared to –5.3 for ascorbic acid. Among these, compound 2g exhibited the most favorable binding (–8.7), suggesting strong potential for further investigation. Scaffold-hopping analysis using the mcule 1-click-scaffold-hop server generated structural analogs, and PASS prediction indicated diverse biological activities. Specific compounds displayed enhanced activity predictions: compounds 2b, 2e, and 2f showed moderate anti-inflammatory potential (Pa = 0.588), 2m demonstrated higher anti-inflammatory (Pa = 0.620) and NADH kinase inhibitory activity (Pa = 0.582), while 2d showed notable kinase inhibitory (Pa = 0.653) and an-tioxidant (Pa = 0.566) potential. The synthesized compounds exhibited concentration-dependent radical scavenging activity in the range of 100–500 ppm. At 100 ppm, compound 2a achieved the highest scaveng-ing rate (89.84%), surpassing ascorbic acid (77.12%). These results val-idate the in silico prediction of antioxidant properties. In antimicrobial screening, streptomycin was ineffective against E. coli and Streptococ-cus spp. In contrast, compound 2d displayed significant antibacterial activity, supporting its selection for further biological evaluation.

Abstract A significant class of fused heterocyclic compounds, quinazolinones have garnered a lot of interest in medicinal chemistry due to their di-verse range of pharmacological characteristics, which include antimi-crobial, anticancer, anti-inflammatory, anticonvulsant, and antihyper-tensive effects. As a privileged scaffold, the quinazolinone nucleus pro-vides a variety of substitution options at the 2- and 3-positions, fre-quently resulting in compounds with increased bioactivity. Many stud-ies have looked into modifying these positions to create new therapeu-tic possibilities, especially in the field of antimicrobial drug discovery. The new sequence to develop 1, 2, 4 ־triazole derivatives via Nie-mentowski reactions and heterocyclization using microwave synthesiz-er through benzoxazinone intermediate formation was discussed. 1, 2, 4־ triazole and 3‌־ {2‌־ (1H‌־ 1, 2, 4- triazolyl) ethyl} ־2  ־ substituted quinazo-linone derivatives were derived and investigated by IR spectroscopy, mass spectrometry and NMR techniques. These new triazole analogues have been tested for their in vitro antibacterial and antifungal proper-ties against a variety of gram-positive, gram-negative, and fungal spe-cies. These new analogues show moderate antibacterial and antifungal action by inhibiting growth by 30-40% against S. aureus, E. coli, C. albi-cans, and A. niger.

Abstract Predominantly calcite-phase CaO nanoparticles were prepared by alka-line precipitation followed by calcination and characterized by SEM, XRD, FTIR, UV–Vis, and bioassays. XRD confirmed nanocrystallinity with crystallite sizes of approximately 37–45 nm and reflections indi-cating substantial conversion of CaO to calcite during processing. FTIR showed surface hydroxyls and carbonate groups consistent with hydrat-ed/carbonated CaO, and UV–Vis revealed strong absorption below 400 nm. Antibacterial activity was dose-dependent, with the largest inhibi-tion zone (24 mm) against Escherichia coli at 1,500 μg mL⁻¹. Hemocom-patibility assays showed increasing hemolysis with dose (12.4% at 250 μg mL⁻¹ and 21.0% at 750 μg mL⁻¹) exceeding the conventional 10% safety threshold, while brine shrimp assays indicated low acute aquatic toxicity (LC₅₀ > 1,000 μg mL⁻¹; 33.3% mortality at that dose). Overall, these calcite-rich CaO nanoparticles exhibit notable antimicrobial ef-fects but pose hemolysis risks at higher concentrations; safer deploy-ment may benefit from immobilized or buffered formats and tighter CO₂ control during synthesis to preserve phase stability.

Abstract The kinetics and proposed mechanisms of Kukhtin Ramizer's reaction between trimethyl phosphite and two dicarbonyl compounds (diacetyl and benzil) were investigated using computational methods. Three pos-sible mechanistic pathways were considered: a concerted cycloaddition mechanism (a), and two stepwise mechanisms (b and c), initiated by the nucleophilic attack of the phosphite on the carbon and oxygen at-oms of the carbonyl group, respectively. All calculations were per-formed using density functional theory (DFT) at the M06-2X/6-31+G(d,p) level in the gas phase and in two solvents: acetonitrile and 1,4-dioxane. Conformational analysis showed two stable forms (trans and gauche) for diacetyl, while only a single twisted conformation was observed for benzil. Global reactivity indices indicated that trimethyl phosphite acts as a nucleophile and the dicarbonyl compounds as elec-trophiles. Thermodynamic and kinetic parameters were calculated for all steps of the reaction, as well as for the overall process. In the pres-ence of diacetyl, mechanism (a) was preferred in the gas phase, while mechanism (b) became favorable in both solvents. Similarly, for benzil, mechanism (a) was more favorable in the gas phase, and mechanism (b) was preferred in solution. These findings provide a deeper understand-ing of the reaction pathways and the influence of molecular structure and solvent effects on Kukhtin Ramizer's reaction.

Abstract Based on the basic formula ABX3, perovskite solar cells (PSCs) have become a revolutionary photovoltaic technology, providing a viable route for effective and affordable solar energy conversion. This review offers a thorough examination of PSC developments, starting with a summary of their basic characteristics and their vital role in tackling the world's energy problems. The fundamental architectures are examined, including planar, inverted, and mesoporous designs, as well as the mechanisms that enable their excellent performance. Lead-based, tin-based, mixed Sn-Pb, germanium-based, and polymer-based PSC types are all examined in this study, with a particular emphasis on Double Halide Perovskites (DHPs) and their critical function in improving PSC stability. The important methods for increasing efficiency, such as enhancing the perovskite active layer and charge transport layers (ETLs and HTLs) are explored. Lastly, the major issues that PSCs face are discussed, such as lead toxicity and long-term stability, and insights are provided into how they can develop a sustainable energy landscape in the future. This in-depth examination offers readers a detailed grasp of the current state of PSC technology, including recent innovations and key avenues for future research and development.

Abstract This review provides a comprehensive overview of the role of graphene oxide (GO) and nickel (Ni) as synergistic modifiers for titanium (IV) oxide (TiO_2​) photoanodes in dye-sensitised solar cells (DSSCs). The inherent limitations of pristine TiO₂​, such as rapid charge recombination and dye degradation, significantly hinder the performance of DSSCs. This review explores how the incorporation of GO and Ni into TiO₂​-based nanocomposites can effectively mitigate these issues, thereby enhancing the overall efficiency and effectiveness of these photoelectrochemical cells. We delve into the synergistic interactions between Ni and GO, detailing how this combination can boost charge transport, reduce recombination, and stabilize the dye. The review covers various synthesis strategies for Ni-GO-TiO₂​ nanocomposites, their characterisation techniques, and the resulting performance evaluations in DSSC devices. Furthermore, we discuss the current challenges and future perspectives in the development of these advanced photoanodes, offering insights for future research directions. This work highlights the potential of Ni-GO-TiO₂​ nanocomposites as a promising path toward high-performance DSSCs.

Abstract In this research, 2-aminobenzochromene derivatives were prepared using a heterogeneous and reusable catalyst, ZrCl₄@Arabic Gum. The synthesis proceeded via a three-component reaction between 2-naphthol, malononitrile, and different aldehydes in ethanol at 60 °C. This approach overcomes the limitations of conventional synthetic methods that often depend on toxic, costly, and non-recyclable catalysts, which may lead to harmful chemical by-products and environmental risks. The findings indicate that ZrCl₄@Arabic gum acts as a highly effective, non-toxic catalyst that can be easily separated and reused several times with minimal reduction in activity. The reaction occurs efficiently under gentle conditions, producing high yields of products in a short time. Utilizing ethanol as an environmentally friendly solvent also increases the process’s sustainability. Altogether, this method offers a practical, safe, and economical pathway for synthesizing 2-aminobenzochromene derivatives—key compounds with prospective uses in medicinal chemistry and pharmaceuticals—and advances the development of greener synthetic techniques. Under the optimized conditions, the desired products were obtained in up to 94% yield within 20 min. The catalyst was reused three times with negligible loss of activity.

Abstract The present study aimed to isolate and identify bacteria resistant to copper ions (Cu²⁺) and capable of degrading crude oil from the vicinity of a copper mine. The optimal conditions affecting the biodegradation of crude oil in the presence of Cu²⁺ were also investigated. Herein, a unique strain with the ability to biodegrade crude oil and tolerate Cu²⁺ was isolated and purified. Identification results showed that the mentioned strain was most similar to Acinetobacter sp. and was designated as ZA-1. Based on the findings, using crude oil as the sole source of carbon and energy, compared to bacterial growth in nutrient broth, leads to a decrease in the strain's tolerance to Cu²⁺. Based on the results of ANOVA and the rate of crude oil biodegradation by strain ZA-1, it was determined that all factors studied except NH₄Cl concentration had a significant effect on the crude oil biodegradation process. The optimal conditions for crude oil biodegradation were determined to include pH=8, temperature=30 °C, salinity=30 g/L, and NH₄Cl concentration of 1.5 g/L. Strain ZA-1 was able to biodegrade 30.70% of crude oil. Considering the ability of the purified strain to degrade crude oil and tolerate Cu²⁺, the results of this study can be utilized in biological treatment processes for wastewater containing Cu²⁺ and contaminated with petroleum compounds.