VIRTUAL SEARCHING OF DUMMY TEMPLATE FOR SINENSETIN BASED ON 2D MOLECULAR SIMILARITY USING CHEMDB TOOL

Iqmal Tahir (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)
Mohd Noor Ahmad (Centre of Excellence for Advanced Sensor Technology, University Malaysia Perlis, 01000 Kangar Perlis)
AKM Shafiqul Islam (Centre of Excellence for Advanced Sensor Technology, University Malaysia Perlis, 01000 Kangar Perlis)
Dachyar Arbain (Centre of Excellence for Advanced Sensor Technology, University Malaysia Perlis, 01000 Kangar Perlis)

Indonesian Journal of Chemistry
Vol 12, No 3 (2012)

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.