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Eur J Med Chem. 2015 Mar 26;93:74-82. doi: 10.1016/j.ejmech.2015.01.035. Epub 2015 Jan 20.

Synthesis, molecular docking and Brugia malayi thymidylate kinase (BmTMK) enzyme inhibition study of novel derivatives of [6]-shogaol.

Author information

1
Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
2
Biochemistry Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
3
Molecular & Structural Biology Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
4
Department of Biochemistry, Banaras Hindu University, Varanasi 221005, India.
5
Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India. Electronic address: t_narendra@cdri.res.in.

Abstract

[6]-Shogaol (1) was isolated from Zingiber officinale. Twelve novel compounds have been synthesized and evaluated for their Brugia malayi thymidylate kinase (BmTMK) inhibition activity, which plays important role for the DNA synthesis in parasite. [6]-Shogaol (1) and shogaol with thymine head group (2), 5-bromouracil head group (3), adenine head group (4) and 2-amino-3-methylpyridine head group (5) showed potential inhibitory effect on BmTMK activity. Further molecular docking studies were carried out to explore the putative binding mode of compounds 1-5.

KEYWORDS:

Brugia malayi; Enzyme inhibitor; Filariasis; Molecular modelling; Thymidylate kinase; Zingiber officinale; [6]-Shogaol

PMID:
25659753
DOI:
10.1016/j.ejmech.2015.01.035
[Indexed for MEDLINE]

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