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Chalcones in combination with heterocyclic moieties have been reported to exhibit diverse biological activities. The present study was aimed to synthesize novel chalcones bearing pyrazoline moiety and Michael adducts. All the synthesized compounds were characterized by various spectral techniques, and screened for their anti-inflammatory potential. Most of the synthesized compounds exhibited good to moderate activity. The results of the experiment were statistically processed using GraphPad Prism 9.0. The compounds were also docked to get an insight of the binding interaction pattern with the active site of the target protein, and the results were found to be in consonance with the experimental findings. In-silico ADMET prediction was carried out for the title compounds. The study concludes that the synthesized compounds exhibit potential in supressing inflammation, and therefore can be considered for designing more such compounds as anti-inflammatory agents. Also, since the synthesized title compounds are non-carboxylic analogs, they may be considered as non-ulcerogenic, safe and effective anti-inflammatory agents. [ABSTRACT FROM AUTHOR]

Isatin and substituted isatin derivatives possess a broad spectrum of biological activities. These moieties also have a wide scope for substitution, particularly at positions N-1 and C-3. Therefore, the study focused on design of some novel isatin/substituted isatin Schiff's bases. The compounds were screened based on their binding energies, and only the low-energy compounds were subjected to synthesis. All the compounds were synthesized by conventional methods in a two-step synthesis. Mannich bases of isatin were synthesized by reacting secondary amines and 37% formalin, which were then reacted with primary aromatic amines in the presence of glacial acetic acid to yield the title compounds. All the compounds were characterized by physical, chromatographic and spectroscopic methods. The synthesized compounds were tested for anti-cancer activity against the MCF-7 cell lines. The compounds showed good activity against MCF-7 cell lines in comparison to the standard drug, Doxorubicin. The compounds, IDF 3B, IDF 3G, IDF 3H, and IDF 3I showed IC50 values of 7.08, 5.78, 4.73, and 5.73 μg/mL, respectively. The obtained data indicated that the analogues were effective against the tested breast cancer. The in silico ADMET prediction study was also carried out, and the compounds were predicted to be safe. The study, therefore, concludes that the isatin moiety could serve as the lead to the development of new anti-breast cancer agents. [ABSTRACT FROM AUTHOR]

The study aimed to design and synthesize novel 2-aminopyrimidine Schiff bases through a green chemistry approach. The compounds 2(A-L) were synthesized through a single step reaction by reacting 2-aminopyrimidines 1(A-L) with suitably substituted aromatic aldehydes. The synthesized compounds were characterized by physiochemical methods and spectral techniques. The compounds were tested for anticonvulsant activity using two murine models, the maximal electroshock seizure and Chemical induced seizure model. All the compounds exhibited good to moderate activity. The compounds 2C, 2G and 2K were the most potent ones in the series. The molecular docking data was found to be in sync with the in-vivo experimental results. The study concludes that the compounds may act by inhibiting the enzyme, GABA-AT responsible for degradation of GABA, an inhibitory neurotransmitter. The in-silico ADMET predictions suggest the compounds to be effective and safe. The study, therefore, proposes new compounds as promising anti-convulsion agents, with a better drug profile. [ABSTRACT FROM AUTHOR]

A number of novel 7-chloro-4-aminoquinoline derivatives have been efficiently synthesized by nucleophilic aromatic substitution reaction of 4,7-dichloroquinoline with α,ω-diaminoalkanes of variable carbon-chain length. Treatment of the intermediates with substituted aromatic/heteroaromatic aldehydes has led to the corresponding Schiff bases. Structures of the products have been elucidated from FTIR, 1H, and 13C NMR, and mass spectra. Antimicrobial tests of the compounds have indicated that the most active ones displayed MIC values in the range of 1.5 to 12.5 µg/mL, however they displayed no antifungal activity. According to the accumulated data, length of the carbon-chain linker and electronic properties of the compounds are decisive for their biological activity. Molecular docking studies have supported the above relationships. [ABSTRACT FROM AUTHOR]