In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Synthesis, Antifungal Activity, 3D-QSAR and Molecular Docking Study of Novel Menthol-Derived 1,2,4-Triazole-thioether Compounds, published in 2021, which mentions a compound: 3326-71-4, mainly applied to menthol derived triazole thioether preparation antifungal QSAR mol docking; 1,2,4-triazole-thioether; 3D-QSAR; antifungal activity; menthol; molecular docking, SDS of cas: 3326-71-4.
A series of novel menthol-derived triazole-thioether compounds I [R = 2-MeC6H4, 3,4-di-MeOC6H3, 2-thienyl, etc.] were designed, synthesized, characterized structurally and evaluated biol. to explore more potent natural product-based antifungal agents. The bioassay results revealed that at 50μg/mL, some of the target compounds exhibited good inhibitory activity against the tested fungi, especially against Physalospora piricola. Compounds I [R = 2-MeC6H4, 2-ClC6H4, 3,4-di-MeOC6H3, 2-furyl, etc.] had inhibition rates of 93.3%, 79.4%, and 79.4%, resp., against P. piricola, much better than that of the pos. control chlorothalonil. Compounds I [R = 3,4-di-MeOC6H3, 3-FC6H4] held inhibition rates of 82.4% and 86.5% against Cercospora arachidicola and Gibberella zeae, resp., much better than that of the com. fungicide chlorothalonil. Compound I [R = 2-MeC6H4] displayed antifungal activity of 90.5% and 83.8%, resp., against Colleterichum orbicalare and Fusarium oxysporum f. sp. cucumerinum. Compound I [R = 2-IC6H4] had inhibition rates of 88.6%, 80.0%, and 88.0%, resp., against F. oxysporum f. sp. cucumerinu, Bipolaris maydis and C. orbiculare. Furthermore, compound I [R = 2-MeC6H4] showed the best and broad-spectrum antifungal activity against all the tested fungi. To design more effective antifungal compounds against P. piricola, 3D-QSAR anal. was performed using the CoMFA method, and a reasonable 3D-QSAR model (r2 = 0.991, q2 = 0.514) was established. The simulative binding pattern of the target compounds with cytochrome P 450 14α-sterol demethylase (CYP51) was investigated by mol. docking.
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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics