European Journal of Biomedical and Pharmaceutical Sciences

MOLECULAR DOCKING STUDIES OF PERGULARIA DAEMIA BIOACTIVE COMPOUNDS WITH THERAPEUTIC TARGETS OF ARTHRITIS

M. Iffath Hina, Dr. J. Caroline Rose* and M. Priya

ABSTRACT

Natural remedies from medicinal plants are considered to be effective and safe alternative treatment for diseases. The present study was carried out to investigate the antiarthritic activity of Pergularia daemia through the docking simulation of specific target proteins with their bioactive compounds. The bioactive compounds of Pergularia daemia such as α-amyrin, β-amyrin, β-sitosterol, betaine, kaempferol, lupeol and quercetin whose structures were drawn using chemsketch software. The molecular targets of arthritis like Tumour necrosis factor(TNF-α), phospholipase-D, phospholipase-A2 (sPLA2), cyclooxygenases (COX-1 & COX-2) and crystallographic structures were obtained from PDB database for docking analysis by Hex 6.0. The molecular docking studies of these compounds showed that β-amyrin has energy value of docking and highest binding affinity with the targets and were considered to be best compared with ibuprofen in its binding affinity.

Keywords: Pergularia daemia, ?-amyrin, ?-amyrin, ?-sitosterol, betaine, kaempferol, lupeol and quercetin.