Virtual Screening of Molecular Properties and Bioactivity Score of compounds present in tephrosia purpurea plant

Dr (mrs).G.Valli[1], M.Anusuya[2] , R.Perlina[3]
Page No 34-42

Virtual Screening of Molecular Properties and Bioactivity Score of compounds isolated from
tephrosia purpurea plant were carried out using molinspiration software. Fourteen compounds
reported from tephrosia purpurea plant were taken for the prediction of molecular properties, drug
likeness score on the basis of Lipinski’s rule and bioactivity. The compounds Tephrosin, Rotenone,
Diguelin, Purpurin, Pongaglabol, Pongamol, Semiglabrin, 5-methoxy isolonchocarpin and
Quercetin fulfill Lipinski’s rule and showed good drug likeness score. MiLog P values of these
compounds were found to be below 5 that means these compounds showed good permeability
across cell membrane. TPSA in the range of 20.228-131.351 (well below 160 Ǻ2 )and n violations
=1 or <0 ,molecular mass <500 ,n rotb < 5 [10], No of hydrogen bond donors ≤ 5 ( The sum of
OHs and NHs ),No of hydrogen bond acceptor ≤ 10 ( The sum of Os and Ns ) were observed for
these compounds.This indicate that these compounds can easily bind to receptor and were taken
further for the calculation of bioactivity score by calculating the activity score of GPCR ligand, ion
channel modulator, nuclear receptor legend, kinase inhibitor, protease inhibitor and enzyme
inhibitor.Compounds Tephrosin, and 5-methoxy isolonchocarpin showed good bioactivity score ,
on comparison with other compounds. On comparing the bioactivity score of the standard
antioxidant compound BHT(butylated hydroxyl toluene), Tephrosin, Pongaglabol, Pongamol,
Semiglabrin, 5-methoxy isolonchocarpin were found to be higher and hence these compounds may
play a vital role as an antioxidant.
Keywords: Tephrosia Purpurea, Lipinski,s rule, MiLog P and BHT