AN UPDATE ON DOCKING ANALYSIS OF SOME PHARMACOLOGICAL ACTIVITY IN JAPANESE KNOTWEED LEAF COMPOUNDS

Abstract

The proof of concept presents the results of molecular docking analysis in common Japanese knotweed leaf compounds compared to the four different proteases 4GQQ, 2B17, 2FW3 and 1ZB6 obtained from the Protein Data Bank. Several of these compounds show binding energy for the various proteases and according to our data compare favorably to a known antibacterial, anti-inflammatory, anti diabetic and antioxidant drugs. The advancement of improved docking techniques has also made it possible to more accurately predict the biological activity of substances. This paper provides compounds of a Japanese knotweed plant leaf to determine the result of gas chromatography-mass spectrometry to calculate binding energy compared to standardized drugs. The lowest amount of binding energy for good biological activity. The compound undecane had a higher negative binding energy than 2-hydroxyethyl cyclohexanecarboxylate. As we can see from the docking results, by comparing the values of the binding energies of the four proteins obtained from the protein data bank (PDB) (4GQQ, 2B17, 2FW3 and 1ZB6) we propose that the undecane molecule better is antibacterial, anti-inflammatory anti diabetic and antioxidant nature then cyclohexane carboxylic acid 2-hydroxyethyl ester compound. The DFT results HOMO-LUMO energy difference value (E=-0.44eV) indicated that the compounds more stability and reactivity. So energy difference minimum value of 2-hydroxyethyl clohexane carboxylate has good chemical stability and reactivity nature compared to other compound.