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Synthesis, antifungal activity and molecular docking of (E)-3-(((1, 3, 4-thiadiazol-2-yl)amino)methylene)-thiochroman-4-ones
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Sheng-bin LI1, Hui QI1, Chao-chao ZHANG1, Zhen-ming LIU3, Ya-li SONG1, *, Xiao-qiang QIAO1, 2, *
Acta Pharmaceutica Sinica | 2018, 53(9) : 1518 - 1525
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Acta Pharmaceutica Sinica | 2018, 53(9): 1518-1525
• ORIGINAL ARTICLES •
Synthesis, antifungal activity and molecular docking of (E)-3-(((1, 3, 4-thiadiazol-2-yl)amino)methylene)-thiochroman-4-ones
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Sheng-bin LI1, Hui QI1, Chao-chao ZHANG1, Zhen-ming LIU3, Ya-li SONG1, *, Xiao-qiang QIAO1, 2, *
Affiliations
  • 1. Key Laboratory of Pharmaceutical Quality Control of Hebei Province, College of Pharmaceutical Sciences, Hebei University, Baoding 071002, China
  • 2. Key Laboratory of Medicinal Chemistry and Molecular Diagnosis of Ministry of Education, Hebei University, Baoding 071002, China
  • 3. Drug Design Center, State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China
Published: 2018-09-12 doi: 10.16438/j.0513-4870.2018-0310
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Thiochromanones and 1, 3, 4-thiadazoles as heterocyclic compounds have broad biological activities. In order to find novel compounds with antifungal activity, we synthesized a novel series of (E)-3-(((1, 3, 4-thiadiazol-2-yl) amino)methylene)-thiochroman-4-ones. Structures of these compounds were established by HR-MS, 1H NMR, 13C NMR and 1D-noesy. All of the synthesized compounds were screened for antifungal activity by using an established agar double dilution method (plate method) against ten fungi species in vitro. Compound 5j showed significant inhibitory activity to Colletotrichum capsici, Rhizoctonia cerealis and Aspergillus niger compared with that of the positive control carbendazim. Compounds 5h exhibited better antifungal activity to Canidia albicans and Aspergillus funigatus than the positive control fluconazole, in which the minimum inhibition concentration can reach 8 μg·mL-1 and 16 μg·mL-1. Moreover, the molecular docking method was used to study the interaction mode of compound 5h and CYP51, and the results will be helpful for designing of CYP51 inhibitors in the future.

antifungal activity  /  thiochromanone  /  1, 3, 4-thiadiazol
Sheng-bin LI, Hui QI, Chao-chao ZHANG, Zhen-ming LIU, Ya-li SONG, Xiao-qiang QIAO. Synthesis, antifungal activity and molecular docking of (E)-3-(((1, 3, 4-thiadiazol-2-yl)amino)methylene)-thiochroman-4-ones[J]. Acta Pharmaceutica Sinica, 2018 , 53 (9) : 1518 -1525 . DOI: 10.16438/j.0513-4870.2018-0310
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Year 2018 volume 53 Issue 9
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Article Info
doi: 10.16438/j.0513-4870.2018-0310
  • Receive Date：2018-04-09
  • Online Date：2026-01-15
  • Published：2018-09-12
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History
  • Received：2018-04-09
  • Revised：2018-06-14
Funding
Affiliations
    1. Key Laboratory of Pharmaceutical Quality Control of Hebei Province, College of Pharmaceutical Sciences, Hebei University, Baoding 071002, China
    2. Key Laboratory of Medicinal Chemistry and Molecular Diagnosis of Ministry of Education, Hebei University, Baoding 071002, China
    3. Drug Design Center, State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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