02610nas a2200229   4500008004100000245017500041210006900216260000900285300001600294490000700310520174300317100002602060700001602086700002502102700002202127700001702149700002202166700002002188700002202208700002402230856012602254       2025                        eng d00aNovel quinolinyl-thiazole hybrid candidates bearing N-methyl piperazine as potential anti-breast cancer agents: synthesis, biological evaluation and computational studies0 aNovel quinolinylthiazole hybrid candidates bearing Nmethyl piper  cNOV   a47203-472190 v153 a<p>
	Breast cancer remains one of the most pressing global health concerns, emphasizing the urgent need for novel and effective therapeutic strategies. In this context, a new series of quinolinyl-thiazole derivatives incorporating an N-methyl piperazine moiety (6a-6h) was rationally designed, synthesized, and thoroughly characterized using FT-IR, 1H NMR, 13C NMR, and mass spectral methods. The anti-breast cancer potential of these compounds was assessed against the triple-negative breast cancer cell line MDA-MB-231, exhibiting IC50 values ranging from 1.415 +/- 0.16 to 2.898 +/- 0.27 mu M, thus highlighting their anti-breast cancer potential. Within the series, compound 6a showed the highest potency with the lowest IC50 value, whereas 6f displayed the weakest activity. Molecular docking of quinolinyl-thiazole derivatives (6a, 6f, 6g and 6h) against epidermal growth factor receptor tyrosine kinase revealed binding affinities correlating with their in vitro cytotoxicity on MDA-MB-231 cells, with 6a showing the strongest activity (IC50 = 1.415 +/- 0.16 mu M; docking score = -10.0 kcal mol-1) via key hydrogen bonds, electrostatic contacts, and hydrophobic interactions. Furthermore, in silico ADME evaluation and drug-likeness analysis indicated that all synthesized derivatives possessed favorable pharmacokinetic properties. Density functional theory analysis of the most potent compound (6a) offered valuable insights into its structural characteristics, electronic distribution, and chemical reactivity via optimized geometry, frontier molecular orbital and molecular electrostatic potential surface studies. The results suggested that the synthesized compounds are promising candidates for further investigation.</p>
1 aDhongade, Archana, B.1 aShah, Umang1 aPatil, Bhausaheb, N.1 aShinde, Rahul, A.1 aSarkar, Ruma1 aMukherjee, Adrija1 aMali, Suraj, N.1 aAdole, Vishnu, A.1 aPawar, Thansing, B.  uhttps://library.ncl.res.in/content/novel-quinolinyl-thiazole-hybrid-candidates-bearing-n-methyl-piperazine-potential-anti02579nas a2200289   4500008004100000022001400041245013400055210006900189260000900258300001000267490000700277520160400284653002201888653003001910653001601940653001401956653001301970100002501983700002202008700002302030700002002053700002802073700002502101700001502126700002202141856012602163       2025                        eng d  a2045-232200aSynthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents0 aSynthesis characterization computational and biological evaluati  cNOV   a422060 v153 a<p>
	In this study, two pyrazole-based hydrazone derivatives, 5-methyl-1-phenyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyrazole (PMPH) and 1-(4-fluorophenyl)-5-methyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyr azole (4F-PMPH), were synthesized and the structures of the compounds were elucidated through FT-IR, 1H and 13C NMR, and mass spectral methods. The anti-inflammatory potential was evaluated using the bovine serum albumin denaturation assay, with PMPH and 4F-PMPH showing maximum inhibition at 0.5 mg/mL, respectively, suggesting that fluorine substitution enhances bioactivity. Molecular docking studies against COX-II (PDB: 3LN1) revealed favorable binding energies of - 7.21 kcal/mol (PMPH) and - 8.03 kcal/mol (4F-PMPH). Molecular dynamics simulation of the best docked compound 4F-PMPH with COX-II (PDB: 3LN1) revealed a stable complex over a 100 ns simulation, supporting its potential as a promising inhibitor. In silico ADME analyses revealed pharmacokinetic behavior and drug-likeness. A comparative Density functional theory-based spectroscopic and electronic investigation was conducted using the B3LYP/6-31G(d,p) level of theory. Vibrational frequency analysis showed strong correlation between theoretical and experimental IR spectra. Frontier molecular orbital analysis, molecular electrostatic surface potential maps, Mulliken charges, electronic and global reactivity parameters were also studied. Besides, reduced density gradient, non-covalent interaction, electron localization function, and localized orbital locator maps were analyzed for both the compounds.</p>
10aAnti-inflammatory10aDensity functional theory10aDrug design10aHydrazone10aPyrazole1 aDeshmukh, Hemant, S.1 aAdole, Vishnu, A.1 aFrit, Alfind, Paul1 aMali, Suraj, N.1 aYasin, Haya, Khader Ahm1 aPatil, Bhausaheb, N.1 aJanani, S.1 aJagdale, Bapu, S.  uhttps://library.ncl.res.in/content/synthesis-characterization-computational-and-biological-evaluation-pyrazole-hydrazones