Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 7, 2024

Language: Английский

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Design, Synthesis, and Nematicidal Activity of Novel Amide Derivatives Containing an 1,2,4/1,3,4-Oxadiazole Moiety against Bursaphelenchus xylophilus

Journal of Agricultural and Food Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 12, 2025

To discover novel structural nematicides, 79 amide compounds containing 1,2,4/1,3,4-oxadiazole moiety were designed, synthesized, and evaluated for nematicidal efficacy against second-stage juveniles of Bursaphelenchus xylophilus (B. xylophilus). Notably, some exhibited superior efficacy, example, the LC50 values 11, 39, 40, 48, 49, 51, 52, 54 7.4, 31.0, 35.3, 10.3, 12.7, 6.9, 21.5, 52.2 mg/L, respectively, with activities significantly surpassing that tioxazafen (79.3 mg/L). Compound 51 multifaceted activity through suppression motility, feeding, reproduction, combined induction oxidative stress. reduced nematode protein content impaired antioxidant capacity. Meanwhile, compound demonstrates binding energy interaction mode succinate dehydrogenase (SDH), showing potent SDH inhibition (IC50 = 15.0 μmol/L). Therefore, which may become a potential inhibitor, interferes metabolism by inhibiting activity, resulting in death.

Language: Английский

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Design, synthesis, biological evaluation and computational studies of 4-Aminopiperidine-3, 4-dihyroquinazoline-2-uracil derivatives as promising antidiabetic agents

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 3, 2024

A novel series of 4-aminopiperidin-3,4-dihyroquinazoline-2-uracil derivatives (9a-9 L) were logically designed and synthesized as potent DPP4 inhibitors antidiabetic agents. Chemical structure all new compounds confirmed by different spectroscopic methods. The evaluated using a MAK 203 kit in comparison with Sitagliptin. biological evaluation revealed that compound 9i bearing chloro substitution on phenyl moiety 6-bromo quinazoline ring had promising inhibitory activity IC50 = 9.25 ± 0.57 µM. toxicity test safety profile them. Kinetic studies showed exhibited competitive-type inhibition Ki value 12.01 Computational approach supported the rationality our design strategy, represented appropriate binding interactions active sites target. MD simulation outputs validated stability ligand at site. Also, Density functional theory (DFT) including HOMO-LUMO energies, ESP map, thermochemical parameters, theoretical IR spectrum was employed to study reactivity descriptors 9a most least respectively. Based DFT study, softer and, result, more reactive than 9a. Taken together, results potential candidates for developing some managing type 2 diabetes.

Language: Английский

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New S- and N-alkyl functionalized bis-1,2,4-Triazolyl-based Derivatives as Potential Dual EGFRWT and EGFRT790M Inhibitors: Synthesis, Anti-proliferative Evaluation, Molecular Docking Study and ADMET Studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140720 - 140720

Published: Nov. 1, 2024

Language: Английский

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