4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol as potent antimicrobial agent: Synthesis, X-ray, antimicrobial activity and computational studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1320, P. 139613 - 139613

Published: Aug. 22, 2024

Language: Английский

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Design, Synthesis, Docking Studies, and Investigation of Dual EGFR/VEGFR‐2 Inhibitory Potentials of New Pyrazole and Pyrazolopyridine Derivatives

Drug Development Research, Journal Year: 2025, Volume and Issue: 86(1)

Published: Feb. 1, 2025

ABSTRACT The anticancer potential of certain newly synthesized pyrazole and pyrazolopyridine derivatives has been estimated. NCI 60 cancer cells cytotoxic screening pointed out compounds 3e 3f as the highest agents with % mean growth inhibition 67.69% 87.34%, respectively. five dose outcomes outlined most potent agent promising MG‐MID GI 50 = 3.3 µM when compared to erlotinib (MG‐MID 7.68 µM). In in vitro assays, 3d, 3e, 3f, 4a demonstrated dual inhibitory on EGFR WT VEGFR‐2 IC range 0.066−0.184 0.102−0.418 µM, best EGFR/VEGRF‐2 effect was shown by compound . Moreover, latter stopped cell cycle at G1/S phase. Also, it greatly boosted total apoptosis, including early late 54.5‐ 84.7‐fold, respectively, which supposes HCT‐116 death via inducing apoptosis. This confirmed elevation BAX caspase‐3 levels, decreased BCL‐2 level. safety active assessed results showed selectivity toward over FHC (selectivity index [SI]: 20.84) (SI: 3.42). Finally, efficient binding both enzymes, could explain sufficient level each enzyme.

Language: Английский

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Synthesis, Antimicrobial ‐ Cytotoxic Evaluation, and Molecular Docking Studies of Quinolin‐2‐one Hydrazones Containing Nitrophenyl or Isonicotinoyl/Nicotinoyl Moiety

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: July 20, 2024

Abstract By applying the hybrid molecular strategy, in this study, we reported synthesis of fifteen quinolin‐2‐one hydrazones containing nitrophenyl or nicotinonyl/isonicotinoyl moiety, followed by vitro and silico evaluations their potential antimicrobial anticancer activities. In evaluation target compounds on seven pathogenic strains, broth microdilution method, revealed that compound 4a demonstrated most antifungal activity against C. albicans (MIC 512 μg mL −1 ) krusei 128 ). cytotoxic three human cancer cell lines, employing MTT suggested 5c exhibited cytotoxicities HepG2 (IC 50 10.19 μM), A549 20.43 MDA‐MB‐231 16.82 μM) cells. Additionally, docking studies were performed to investigate binding characteristics with fungal lanosterol 14α‐demethylase topoisomerase I–II, respectively, thereby contributing elucidation properties. Furthermore, , via SwissADME prediction, could exhibit favorable physicochemical pharmacokinetic conclusion, study provides valuable insights into as promising candidates for development novel agents future.

Language: Английский

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In silico prediction of some pharmacokinetic, safety, biological activity and molecular docking studies of 1-piperazine indole hybrid with nicotinic amide and nicotinic acid and their analogues

SAGE Open Medicine, Journal Year: 2024, Volume and Issue: 12

Published: Jan. 1, 2024

In silico predictions are now being utilized in drug discovery and design to assess the physicochemical, pharmacokinetics, safety properties of compounds at beginning process. This early evaluation helps researchers invest their time resources only best prospective lead by eliminating with a low chance success.

Language: Английский

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