Synthesis, docking and ADMET prediction of novel 5-((5-substituted-1-H-1,2,4-triazol-3-yl) methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine as antifungal agents

被引：1

作者：

Jaiprakash N Sangshetti ^{[1
]}

Firoz A Kalam Khan ^{[1
]}

Rashmi S Chouthe ^{[1
]}

Manoj G Damale ^{[2
]}

Devanand B Shinde ^{[3
]}

机构：

[1] Department of Pharmaceutical Chemistry, YB Chavan College of Pharmacy, Dr Rafiq Zakaria Campus, Aurangabad , India

[2] Department of Bioinformatics, MGM Institute of Biosciences and Technology, Aurangabad , India

[3] Department of Chemical Technology, Dr Babasaheb Ambedkar Marathwada University, Aurangabad , India

来源：

Chinese Chemical Letters | 2014年 / 25卷 / 07期

关键词：

1; 2; 4-Triazole Microwave irradiation Antifungal activity Docking study ADMET properties;

D O I：

暂无

中图分类号：

TQ465 [抗菌素制造];

学科分类号：

100705 ;

摘要：

A novel series of 5-((5-substituted-1H-1,2,4-triazol-3-yl)methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridines 5(a–i) has been synthesized from thienopyridine hydrazide, substituted aromatic nitriles using 4-dimethylaminopyridine(DMAP) as a catalyst under microwave irradiation and evaluated for their in vitro antifungal activity. Compound 5g is found to be more potent against Candida albicans when compared with miconazole. Docking study of the newly synthesized compounds was performed, and results showed good binding mode in the active site of fungal enzyme P450 cytochrome lanosterol 14 ademethylase. ADMET properties of synthesized compounds were also analyzed and showed good drug like properties. The results of in vitro antifungal activity, docking study and ADMET prediction revealed that the synthesized compounds have potential antifungal activity and can be further optimized and developed as a lead compound.

引用

页码：1033 / 1038

页数：6

共 16 条

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