Computational analysis of nutrients in Parkinson’s

Abstract

4-hydroxybenzoic acid, a monohydroxybenzoic acid, Ferulic acid (FA), is one of the phenolic acids are commonly found in medicinal plants and known for their efficacy in numerous diseased conditions. The present study was based on the computational assessment of 4-Hydroxy benzoic acid, ferulic acid, and p-coumarin as possible neuroprotective agents in Parkinson's disease. Docking and simulation assays were used for 4-Hydroxybenzoic acid, ferulic acid and p-Coumaric acid (procured from Merck India Ltd). HyperChem software was used in molecular remodelling. Schrodinger® docking suits (Version 11.9.011, Platform Windows-x64) were used to perform molecular docking calculations through a virtual screening approach. This process made use of enhanced precision XP. Using the force field OPLS4, protein was generated through restricted minimization. A Glide® receptor grid generator with a docking length of 20Å was used to construct the grid sites. The bioavailability score was estimated constant as 0.85 in 4-hydroxybenzoicacid, ferulic acid and p-coumaric acid compounds. They all followed Lipinski rule. For AKT1 target site, the docking (energy) score was obtained as -5.031kcal/mol, -5.959kcal/mol and -5.193kcal/mol in 135, 445858 and 637542 compounds, respectively. For M1, 3 docking structures were drawn with different energy score was observed as -7.215kcal/mol, -7.199kcal/mol, and -7.064kcal/mol, in PBD ID 1008. In conclusion, 4-Hydroxybenzoic acid, ferulic acid and p-coumaric acid exhibited the bioavailability score of 0.85 and followed the Lipinski rule. All the compounds demonstrated almost similar docking score against all the target sites in Parkinson’s disease. Among all the PBD ID i.e., 1008, 4DJU, and 1Q5K, maximum energy score was found in PBD ID 1008 that exhibited a significant docking profile of M1, M2 and M3. It suggests that 4-Hydroxybenzoic acid, ferulic acid and p-coumaric acid showed neuroprotective effect that might be possibly effective in the management of Parkinson’s disease (PD) and other neurological problems.