NDLI: Synthesis, in vitro anthelmintic, and molecular docking studies of novel 5-nitro benzoxazole derivatives

Content Provider	Springer Nature Link
Author	Satyendra, R. V. Vishnumurthy, K. A. Vagdevi, H. M. Dhananjaya, B. L. Shruthi, A.
Copyright Year	2014
Abstract	Novel 5-nitro-1, 3-benzoxazole derivatives (2–8) are synthesized from 5-nitro-1,3-benzoxazole-2-thiol 1. The newly synthesized compounds are characterized by analytical 1H NMR, 13C NMR, LC–MS mass spectrometry, and elemental analysis. All compounds are screened for in vitro anthelmintic activities. In correlation to in vitro anthelmintic activity, all compounds are subjected to molecular docking studies for the inhibition of β-tubulin, target protein elite to the parasites. Compounds 1 and 4 have emerged as potent anthelmintic molecules. The binding energy and hydrogen bonds formed with the surrounding amino acids are in good agreement with predicted binding affinities obtained by molecular docking studies as verified by anthelmintic studies. The compound 5 has showed minimum binding energy with a hydrogen bond, and molecules 1, 4, 6, and 7 have good affinity toward the active pocket with two or more hydrogen bonds respectively, thus they may be considered as good inhibitor of β-tubulin.
Starting Page	1342
Ending Page	1350
Page Count	9
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	24
Issue Number	3
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2014-08-17
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	In vitro anthelmintic Benzoxazole Molecular docking β-Tubulin Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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