MOLECULAR DOCKING AND DFT STUDIES OF COMPOUNDS IDENTIFIED FROM BARLERIA CRISTATA LEAVES TO RHEUMATOID ARTHRITIS PROTEIN

Abstract

Barleria plant of family Acanthaceae is used traditionally for a wide variety of biomedical properties
such as anemia, toothache, cough, hypoglycemic agent, anti inflammatory agent. Owing to the multiple
pharmacological properties, the compounds were investigated for the treatment of autoimmune disorders
by in silico approach. Phytochemical analysis, spectral characterization by GC-MS followed by Molecular
Docking of the characterized compound were performed. ADMET and DFT studies were carried out to
select the suitability of drug compounds. Totally nineteen compounds were obtained and depending
upon the highest mass percentage five compounds were selected. i) 6-Amino-1,2,3,4tetrahydroindan-5,7-
Dione ii) 9, 12, 15 – Octadecatrienoicacid, methyl ester, iii) 1,2-Benzenedicarboxylic acid, butyl 2-methyl
propyl ester iv) p-Decylphenoxsy acetic acid and v) 2,6,6-Trimethyl-2-3-[3-Oxo -3 – phenylpropenyl)
cyclohexane for further studies. The selected five compounds qualified the Lipinski rule of five and were
non – mutagenic and non – carcinogenic. Thus the compound p-Decylphenoxy acetic acid was found to
be a potent and safe against HLA-DR4 associated with rheumatoid arthritis.