IN SILICO APPROACH FOR ACUTE TOXICITY PREDICTION OF PHYTOCOMPOUNDS PRESENT IN THE FRUIT OF MUSA SP. LINN. AND TO DETECT GASTRIC ULCER PROTECTIVE ABILITIES THROUGH RECEPTOR (MMP-9)-LIGAND (FLAVONOIDS) BINDING

Abstract

Musa sp. Linn. is commonly known asBanana andthis species is used traditionally for the prevention of different diseases and the present in silicostudy concerns on the gastric ulcer protective properties of phytocompounds (flavonoids) of banana fruit. The study was attempted for acute toxicity especially rat oral LD50 values of phytocompoundscompared to synthetic medicine Ranitidine through quantitative structure activity relationship (QSAR) modelling and receptor-ligand binding energy and interaction through molecular docking for phytoligandsofbanana compared to Ranitidine on matrix metalloproteinase-9 or MMP-9 (PDB ID: 2OW0)receptor. Thetoxicity prediction was done by using T.E.S.T. (Version 4.1) and molecular docking was performed by usingPyRxtool (Version 0.8).The present toxicity prediction with special reference to rat oral LD50 value (mg/Kg) indicated that Vanillic acid and Salicylic acid were obtained lower median lethal dose (LD50) values (747.56 and 815.58) as moderately toxic while higher value was found in β-carotene (8032.73 mg/Kg) as non-toxic compared to Ranitidine (1608.80). Rests of the phytocompounds were obtained moderately toxic. The data of favourable binding energy values (Kcal/mol), three phytoligands such as Quercetin (-8.2), Myricetin (-8.2) and Kaempferol (-8.0) were observed favourable binding energy in comparison with Ranitidine (-5.6). In conclusion, Quercetin and Myricetin of Musa sp. showed binding near mouth of the active site at Zn2+ ion, which can be lead molecules for the MMP-9 inhibition and may prevent gastric ulcer. It is suggested that these two phytocompounds should be validated through experimental assay to confirming the present prediction.