title: Synthesis, in vitro antioxidant, anthelmintic and molecular docking studies of novel dichloro substituted benzoxazole-triazolo-thione derivatives.
abstract: A novel 6,8-dichloro [1,2,4]triazolo [3,4-b] [1,3]benzoxazole-3(2H)-thione 4 and its derivatives 5a and 5b are synthesized from 5,7-dichloro-2-hydrazinyl-1,3-benzoxazole 3, obtained by reaction of hydrazine hydrate with ethyl [(5,7-dichloro-1,3-benzoxazol-2-yl)sulfanyl]acetate 2. The newly synthesized compounds are characterized by analytical (1)H NMR, (13)C NMR, LC-MS mass spectrometry and elemental analysis. All synthesized compounds are screened for in vitro antioxidant and anthelmintic activities. In correlation to anthelmintic activity, compounds are subjected to molecular docking studies for the binding to β-Tubulin, target protein elite to the parasites. Compounds 3, 4 and 5a exhibited potential radical scavenging capacity with good anthelmintic activity. In molecular docking study also, compounds showed minimum binding energy and have good affinity toward the active pocket thus, they may be considered as good inhibitor of β-Tubulin.
authors: Department of P.G. Studies and Research in Industrial Chemistry, Sir M.V. Government Science College, Bommanakatte, Bhadravathi 577302, Karnataka, India.
authors: R V
authors: RV
authors: Satyendra
authors: K A
authors: KA
authors: Vishnumurthy
authors: H M
authors: HM
authors: Vagdevi
authors: K P
authors: KP
authors: Rajesh
authors: H
authors: H
authors: Manjunatha
authors: A
authors: A
authors: Shruthi
mesh_terms: D000818:Animals; D000845:Annelida / Q000187:drug effects / Q000502:physiology; D000871:Anthelmintics / Q000138:chemical synthesis* / Q000494:pharmacology; D000975:Antioxidants / Q000138:chemical synthesis* / Q000494:pharmacology; D001583:Benzoxazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D001713:Biphenyl Compounds / Q000037:antagonists & inhibitors / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry; D015801:Helminth Proteins / Q000037:antagonists & inhibitors / Q000378:metabolism; D006834:Hydrazines / Q000737:chemistry; D062105:Molecular Docking Simulation; D010851:Picrates / Q000037:antagonists & inhibitors / Q000737:chemistry; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D013871:Thiones / Q000138:chemical synthesis* / Q000494:pharmacology; D014230:Triazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D014404:Tubulin / Q000378:metabolism; D050257:Tubulin Modulators / Q000138:chemical synthesis* / Q000494:pharmacology
chemical_list: D000871:Anthelmintics; D000975:Antioxidants; D001583:Benzoxazoles; D001713:Biphenyl Compounds; D002712:Chlorides; D015801:Helminth Proteins; D006834:Hydrazines; D010851:Picrates; D013871:Thiones; D014230:Triazoles; D014404:Tubulin; D050257:Tubulin Modulators; C004931:1,1-diphenyl-2-picrylhydrazyl