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  5. Virtual searching of dummy template for sinensetin based on 2D molecular similarity using chemdb tool
 
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Virtual searching of dummy template for sinensetin based on 2D molecular similarity using chemdb tool

Journal
Indonesian Journal of Chemistry
ISSN
2460-1578
1411-9420
Date Issued
2012
Author(s)
Iqmal Tahir
Universitas Gadjah Mada
Mohd Noor Ahmad
Universiti Malaysia Perlis
AKM Shafiqul Islam
Universiti Malaysia Perlis
Dachyar Arbain
Universiti Malaysia Perlis
DOI
10.22146/ijc.21333
Abstract
Sinensetin-like molecules have been searched virtually to find a dummy template for Molecular Imprinted Polymer (MIP) synthesis. The aim of this study is to find a novel adsorbent for Solid Phase Extraction (SPE) of sinensetin based on tailored method using dummy template. Virtual searching was done using ChemDB online chemical database containing 5 million commercially available chemicals. Sinensetin as target was converted into SMILES code then it was run with threshold of molecular similarity score of 0.5. There were 90 chemical structures given as the output mainly flavone analogue, three flavonols and several non-flavonoid compounds. The suggested results are three dummy templates that derived from luteolin (flavon) or quercetin (flavonol) with slight alteration by methoxylation process.
Subjects
  • Chemical database

  • Dummy template

  • Molecular imprinted p...

  • Molecular similarity

  • Sinensetin

File(s)
Virtual searching of dummy template.pdf (209.46 KB)
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Nov 19, 2024
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Acquisition Date
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