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C16H14N2OS, monoclinic, P21/n (no. 14), a = 13.8369(4) Å, b = 15.8967(4) Å, c = 13.8600(4) Å, β = 109.983(1)°, V = 2865.11(14) Å3, Z = 8, R gt(F) = 0.0439, wR ref(F 2) = 0.1091, T = 296.15 K.

A safer, greener, and more effective reaction methodology for the synthesis of dihydroquinazolinones (DHQs) has been developed. The deep eutectic solvent (DES) ZnCl2/urea employed in this study efficiently accelerated the cyclization of 2‐aminobenzamide with different aldehydes (aromatic and heteroaromatic) to afford the target scaffolds without the generation of any oxidized product. This method has exhibited remarkable advantages such as quick reaction time, mild reaction conditions, high yield (82%–98%), operational simplicity, and selectivity. The approach was observed to be tolerant to electron‐donating and electron‐withdrawing functional groups. Green metric parameters (AEf, OE, AE, RME, CE, etc.) determined further aided this greener chemical approach. [ABSTRACT FROM AUTHOR]

C16H14N2OS, monoclinic, P21/n (no. 14), a = 13.8369(4) Å, b = 15.8967(4) Å, c = 13.8600(4) Å, β = 109.983(1)°, V = 2865.11(14) Å3, Z = 8, Rgt(F) = 0.0439, wRref(F2) = 0.1091, T = 296.15 K. [ABSTRACT FROM AUTHOR]

The present methodology explored the effectiveness and versatility of deep eutectic solvent with ultrasonic energy as an eco-friendly protocol for the synthesis of bisthioglycolic acid derivatives. Bisthioglycolic moiety holds its role as a potent scaffold in sulfur-containing drugs. The presented strategy offers significant advantages such as green catalyst as well as solvent, excellent yield, short reaction time, and simple reaction workup. This methodology shows a wide range of substrate scope that contain both electron-donating as well as electron-withdrawing groups. [ABSTRACT FROM AUTHOR]

A series of novel 2,4,5‐trisubstituted imidazole motifs have been synthesized by a magnetically‐tuned halloysite‐supported sulfonic acid catalyst. The prepared supported sulfonic acid catalyst was well characterized by High‐resolution transmission electron microscopy (HR‐TEM), Scanning electron microscopy (SEM), Energy dispersive X‐rays spectroscopy (EDS), Fourier transform infrared (FTIR), X‐ray powder diffraction (XRD), Thermogravimetric analysis (TGA), Brunauer–Emmett–Teller (BET), and Vibrating–sample magnetometry (VSM) techniques; and compounds were confirmed by 1H, 13C‐Nuclear magnetic resonance (NMR) and High resolution mass spectrometry (HRMS) techniques. The purity of compounds was established by High performance liquid chromatography (HPLC). All the prepared compounds were screened for their in vitro antidiabetic activity by using α‐amylase and α‐glucosidase inhibition assay taking acarbose as a reference standard and were found to exhibit significant α‐amylase inhibitory potentials, whereas for α‐glucosidase inhibition, compounds were equipotent to the reference standard. Compound bearing ferrocene moiety was identified as the strongest α‐amylase inhibitor of the series with IC50=47.83±0.63 μM, a five‐fold more potency compared to acarbose (IC50 =269.39±0.29 μM). The presence of substituents in the second position of imidazole pharmacophore plays a key role in inhibitory activity. To find the possible binding interaction of compounds, in silico molecular docking study was performed. [ABSTRACT FROM AUTHOR]

Cancer continues to have overwhelming impacts on human health and the development of new chemotherapeutics. Molecular hybridization has thus been valued as a structure-based drug design approach to drugs with enhanced efficacy. Herein, we report the multistep synthesis of quinoline–2-mercapto-1,3,4-oxadiazole conjugates and their cytotoxicity evaluation. Compound 4j 2-[(5-bromopentyl)thio]-5-[(quinolin-8-yloxy)methyl]-1,3,4-oxadiazole showed the best cytotoxicity to pancreatic (MIA PaCa-2) and colorectal (HCT116) cancer cells with IC50 values of 29.19 ± 0.99 and 75.10 ± 1.87 µM, respectively. The compound is also less cytotoxic to non-cancerous human primary dermal fibroblast cells with IC50 = 91.87 ± 1.29 µM compared to the parent compound 8-hydroxyquinoline (IC50 = 72.36 ± 4.23 µM). ADME properties prediction suggested the drug-likeness of potent compounds while molecular docking and molecular dynamics simulations with doublecortin-like kinase (DCLK1) revealed the compounds' stable binding interactions at the kinase domain. Overall, the results illuminate compound 4j as a structural model to furnish new cytotoxic agents against pancreatic and colorectal cancer. [ABSTRACT FROM AUTHOR]

These endeavours offer the prospect of discovering new drug candidates that could outperform existing anti-infective and anticancer medications in terms of safety and efficacy. The widely held belief in the potential superiority of agents capable of modulating multiple biological targets has led to the adoption of molecular hybridization as an effective technique in the realm of drug discovery and development. While significant strides have been taken in synthesizing potential hybrid anti-HIV drugs, it is pertinent to acknowledge that no such drug has yet progressed to the development stage or preclinical trials. [Extracted from the article]

The search for new chemotherapeutics against leukemia is of great interest to researchers, owing to the limitation of the current drugs. In this research, new drug candidates against leukemia were probed through liquid chromatography-mass spectrometer (LC-MS) analysis of three traditional herbal concoctions, that provide the phytochemical profile of the samples. The identified compounds from the LC-MS were modeled for the analysis of their antileukemia activities, by using five different consensus methods, to combine the seven docking scores. The consensus methods are used to combine the docking scores to avoid losing promising drug candidates, due to a poor reproducibility of the docking scores across the different packages, due to differences in the scoring functions and training sets across the docking packages. The libraries of the potential drug candidates from the concoctions were constructed by searching the NIST database for molecules with a similar MS fragmentation. Venetoclax and gilteritinib, that target FLT3 and BCL-2 were ranked among the top hits, indicating the efficiency of this protocol without missing any potential drug. The results ranked rescinnamine and bisacodyl as new potential antileukemia agents that targets FLAT3, and BCL-2, including the mutated BCL-2 G101V receptor, that is known to be resistant to treatment with venetoclax. [ABSTRACT FROM AUTHOR]

Curcumin (Cur) has shown its potential in the treatment of a wide variety of ailments. As a result, several investigations on curcumin have been conducted in vitro, in vivo, and in clinical trials. Regrettably, researchers have largely lost interest in this excellent scaffold due to its chemical instability, poor solubility, and rapid metabolism, which directly affect its pharmacological properties. Alternatively, the researchers are working on it to improve the solubility and biological half‐life, it is one of the most researched natural phytochemical to date. Among these, Dehydrozingerone (DZG), a curcumin half structure has garnered considerable research interest due to a wide spectrum of its biological activities. Thus, this study offers insight into the pharmacological activity of modified DZG conjugates (incorporate multiple effective modifications to the various positions), which have been developed since 2016. Additionally, the structure‐activity relationship (SAR) of DZG hybrids was illustrated for their specific pharmacological properties. This review presents an update for the scientific community, which could assist in addressing the gaps, challenges and pharmacological aspects of DZG. [ABSTRACT FROM AUTHOR]

A relatively shorter procedure for the synthesis of 3-amino-2-methyl-3H-quinazolin-4-one (4) was developed. The subsequent condensation reaction of 4 with a variety of aldehydes afforded several novel Schiff bases (5a-r) counting its molecular hybridization with the indole, thiophene, and quinoline pharmacophoric units. Full structural elucidation of all Schiff bases was conducted with the help of 1H and 13C NMR coupled with two-dimensional (HMBC, HSQC and COSY) techniques, and provides a reference point for the structural characterization of all the future synthesized scaffolds with a similar core structure. Furthermore, the antibacterial screening of all Schiff bases was undertaken using four Gram-negative strains, Pseudomonas aeruginosa, Escherichia coli, Klebsiella pneumonia and Salmonella typhimurium, and two Gram positive-strains, Staphylococcus aureus, and methicillin-resistant Staphylococcus aureus (MRSA). In general, several compounds showed activity against MRSA. [ABSTRACT FROM AUTHOR]