Functionalized Triazoles: Design, Synthesis and Chemical Characterization of 1,2,3-triazolylmethylthio-1,3,4-oxadiazole derivatives as Insecticidal and Antibacterial Agents

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: 102(2), P. 101578 - 101578

Published: Jan. 11, 2025

Language: Английский

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Novel 1,3,4‐Oxadiazole Acetamide Derivatives as Potential Antimicrobial Agents: Design, Synthesis, Biological Evaluation, and Molecular Modelling Studies

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(12)

Published: March 1, 2025

Abstract In this work, a series of novel 1,3,4‐oxadiazole‐acetamide analogs ( 3a‐j ) were designed and constructed. The newly synthesized compounds characterized by 1 H NMR, 13 C ESI‐HRMS. Compounds evaluated for their efficacy as antimicrobial agents against wide range pathogenic fungi strains. results revealed possessed excellent activities, among them, 3a‐3g , 3i 3j showed remarkable activity with an MIC value 1.95 µg/mL, superior to that positive controls. Molecular modeling techniques, such induced fit docking (IFD) molecular mechanics generalized born surface area (MM‐GB/SA), utilized elucidate the binding modes affinities candidate compounds. suggested most potent demonstrated therapeutically significant bacterial drug targets, including 1KNZ, 2XCT, 4HOE, ΔG energies ranging from −44.0 −77.49 kcal/mol. Furthermore, geometry optimization structures through application density functional theory (DFT) was performed simulate electronic properties, which encompass HOMO–LUMO energies/band gaps electrostatic potential maps. outcomes indicated 3d 3e 3f 3h exhibit nucleophilic characteristics, heightened HOMO diminished band gap energies. These findings forces influencing compounds' inhibit strains under study.

Language: Английский

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Recent Developments Towards the Synthesis of Triazole Derivatives: A Review

Organics, Journal Year: 2024, Volume and Issue: 5(4), P. 450 - 471

Published: Oct. 24, 2024

The triazole scaffold is a crucial component of heterocyclic chemistry, serving as basic building block in organic synthesis, materials science, and medicinal chemistry. Triazole five-membered ring composed three nitrogen atoms two carbon atoms, it exists isomeric forms: 1,2,3-triazole 1,2,4-triazole. Compounds featuring the are important heterocycles known for their diverse biological activities, including antimicrobial, antiproliferative, antimalarial, anticonvulsant, anti-inflammatory, antineoplastic, antiviral, analgesic, anticancer properties. As result, derivatives have attracted significant attention from researchers. This review aims to provide thorough overview published studies on synthesis derivatives, highlighting various methods obtaining moiety. These include classical approaches well microwave ultrasound-assisted techniques.

Language: Английский

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5-methyl-N'-(thiophen-2-ylmethylene)-1H-pyrazole-3-carbohydrazide as potent anticancer agent: Synthesis, spectroscopic characterization, anticancer activity and DFT studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140919 - 140919

Published: Nov. 1, 2024

Language: Английский

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