title: Synthesis, antifungal activity, and docking study of some new 1,2,4-triazole analogs.
abstract: Synthesis of new series of 1,2,4-triazole with 1,2,3-triazole and piperidine ring using ZrOCl(2) ·8H(2) O as a catalyst in ethanol has been described. The yields obtained are in the range of 80-85%. All the synthesized compounds (3a-3o) are novel and were evaluated for their in vitro antifungal activities using standard agar method. Docking study of the newly synthesized compounds was performed, and results showed that all new compounds have similar binding mode in the active site of fungal enzyme P450 cytochrome lanosterol 14α-demethylase.
authors.affiliation: Department of Chemical Technology, Dr Babasaheb Ambedkar Marathwada, University, Aurangabad-431004 (MS), India.
authors.forename: Jaiprakash N
authors.initials: JN
authors.lastname: Sangshetti
authors.forename: Deepak K
authors.initials: DK
authors.lastname: Lokwani
authors.forename: Aniket P
authors.initials: AP
authors.lastname: Sarkate
authors.forename: Devanand B
authors.initials: DB
authors.lastname: Shinde
mesh_terms: D058888:14-alpha Demethylase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D000595:Amino Acid Sequence; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D001665:Binding Sites; D003198:Computer Simulation; D005658:Fungi / Q000187:drug effects* / Q000201:enzymology; D008826:Microbial Sensitivity Tests; D008969:Molecular Sequence Data; D017434:Protein Structure, Tertiary; D016415:Sequence Alignment; D058886:Sterol 14-Demethylase / Q000737:chemistry / Q000378:metabolism; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D058888:14-alpha Demethylase Inhibitors; D000935:Antifungal Agents; D014230:Triazoles; C045575:1,2,4-triazole; D058886:Sterol 14-Demethylase