Citation: Jaiprakash N. Sangshetti, Firoz A. Kalam Khan, Rashmi S. Chouthe, Manoj G. Damale, Devanand B. Shinde. 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[J]. Chinese Chemical Letters, ;2014, 25(7): 1033-1038. doi: 10.1016/j.cclet.2014.04.003 shu

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

a Department of Pharmaceutical Chemistry, Y.
a Department of Pharmaceutical Chemistry, Y.B. Chavan College of Pharmacy, Dr. Rafi q Zakaria Campus, Aurangabad 431001, India;
2.
b Department of Bioinformatics, MGM Institute of Biosciences and Technology, Aurangabad 431003, India;
c Department of Chemical Technology, Dr.
c Department of Chemical Technology, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431004, India

Corresponding author: Jaiprakash N. Sangshetti,
Received Date: 20 January 2014
Available Online: 28 March 2014
Fund Project: India for providing the laboratory facility. (M.S.)

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 14ademethylase. 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.
- 1,2,4-Triazole,
- Microwave irradiation,
- Antifungal activity,
- Docking study,
- ADMET properties
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