LEAD FINDING FROM WHOLE PLANT OF CURCUMA LONGA WITH OXIDATIVE POTENTIALAbstract
The present study deals with the antioxidant activity, drug likeness score and bioactivity score of the compounds isolated from Curcuma longa and search lead antioxidant compound through molinspiration software. We have taken ten compounds from this plant. All the compounds were further subjected to molecular properties prediction and drug likeness by Molinspirstion and found in compliance with Lipinski’s rule of five. The compounds IV, V, IX, X fulfill Lipinski’s rule and show good drug likeness score. Milog P of these compounds was found below 5 that means these shows good permeability across cell membrane. TPSA below 160 Ǻ2, n violatios =1 or <0 it means compound easily bind to receptor, molecular mass <500, n rotb < 5 , Number of hydrogen bond donors ≤ 5 (The sum of OHs and NHs), Number of hydrogen bond acceptor ≤ 10 (The sum of Os and Ns). Compounds I-X were taken further calculation of bioactivity scoreby calculating the activity score of GPCR ligand, ion channel modulator, nuclear receptor legend, kinase inhibitor, protease inhibitor, enzyme inhibitor.Our study shows that compound IV α-bisabolol has good drug likeness score with no violations and good bioactivity score as compared to BHT (standard compound). So, compound IV α-bisabolol can be a lead compound with antioxidant activity from Curcuma longa.
Sadhana Singh*, Ashok Kumar Gupta , Amit Chattree and Amita Verma
Department of Chemistry, Sam Higginbottom Institute of Agriculture, Technology and Sciences- Deemed University, Allahabad, Uttar Pradesh, India
07 April, 2013
02 May, 2013
15 July, 2013
01 August, 2013