IN-SILICO ANTI-ULCERATIVE ACTIVITY EVALUATION OF SOME BIOACTIVE COMPOUNDS FROM CASSIA TORA AND BUTEA MONOSPORA THROUGH MOLECULAR DOCKING APPROACHAbstract
Background and Aim: In-silico approach is commonly the method for predicting and confirming drug design. Hence the present study was undertaken to evaluate in-silico the anti-ulcerative activity of some bioactive compounds from Cassia tora and Butea monospora through a molecular docking approach. Method: Docking is performed using 22 runs of the Lamarckian Genetic Algorithm with the grid box sized x, y, and z coordinates of (20.7075) X (38.7045) X (–33.7057) and spacing of 0.375 Å on Autodock suits software 2. The docking data are then evaluated with the Autodock Tools suite software, and the interaction is displayed with the Biovia Discovery Studio Visualizer. Result: Kaempferol (5280863) and Gallic acid (370) of Cassia tora and Butea monospora showed that the value -8.7 kcal/mol and -8.3 kcal/mol for binding energy, respectively, though binding energy of standard of ligand ranitidine (3001055) is -5.4 kcal/mol. Kaempferol and gallic acid are strongly tied to GLU374 ARG846 ARG775 PHE778 ASP779 LEU843 ARG949 ASP851 and TYR799 CYS813 LEU811, respectively, on the active site of the receptor. Conclusion: Kaempferol and Gallic acid displayed interactions with the residue, indicating an excellent inhibitory ability. The compounds providing an anti-ulcerative effect have the lowest binding energy to the receptor, binding to the residual binding as native ligands. Therefore, Kaempferol and Gallic acid of Cassia tora and Butea monospora produce a better conformation of the ligand-receptor complex.
Lalchand D. Devhare * and Niharika Gokhale
Oriental College of Pharmacy and Research, Oriental University Indore, Madhya Pradesh, India.
12 June 2022
22 July 2022
04 August 2022
01 February 2023