ISOLATION AND MOLECULAR DOCKING STUDY OF MAJOR COMPOUND OF GREGES OTOT HERB (EQUISETUM DEBILE} ROXB.) TOWARD PHOSPHOINOSITIDE 3-KINASE GAMMA RECEPTOR BY IN SILICO

• Main Author: Mulyani, Isna
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/78924
• Institution: Institut Teknologi Bandung

In some countries, greges otot herb (Equisetum debile Roxb.) is traditionally used for conjunctivitis, influenza, cold, diarrhea, hepatitis, inflammation, fracture, hemmorhoid and rheumatism. The aqueous extract of greges otot herb decrease arthritis score and inhibit humoral immune response in arthritis rat model. The aim of this research was to isolate of major chemical compound of greges otot herb and to study its interaction toward phosphoinositide 3-kinase gamma by in silico. Extraction of greges otot powder was perfon-ned by maceration with methanol and continued by liquid-liquid extraction with n-hexane and ethyl acetate. Ethyl acetate fraction contained major compound that was isolated by column chromatography and purified by centrifugal TLC to obtain isolate A. Isolate A was yellowish crystal, m.p. 168,4-169,7 0C, Xmaks 321 nm (278 nm, shoulder). Isolate A was idenfied as ferulic acid by its Nhv'fR data. Molecular docking of isolate A toward phosphoinositide 3-kinase gamma showed free energy of binding= -6.44 kcal/mol and Ki = 18.93 PM. Ligand and receptor interact through hydrogen bond with amino acid residue Val 882, Glu 880, and Lys 890, and hidrofobic interaction with Thr 887, Met 953, Ile 831, dan Ile 963.