In Silico Evaluation of Nutri-Pharmacological Potentials of Phytochemicals in Sorghum (Sorghum bicolor) Grains

Abstract

Sorghum (Sorghum bicolor L. Moench) ranks as the fifth most widely grown cereal globally, and its grain is gluten-free, containing about 26 phytochemicals which are mostly phenolics. The objective of this study was to predict pharmacokinetics of sorghum grain phytochemicals and some molecular targets that may impact good health in human. The methods used were in silico pharmacokinetic prediction, target prediction, target gene network analysis, docking and molecular dynamics simulation. The results showed that ferulic acid, p-coumaric acid, p-hydroxybenzoic acid, and vanillic acid were blood-brain barrier permeant, while p-coumaric acid and gallic acid have high gastrointestinal absorption. The results indicated that p-coumaric acid has 100% probability of target on aldose reductase and estrogen receptor, while gallic acid had 100% probability of target on alpha-(1,3)-fucosyltransferase 7. The docking analyses revealed that p-coumaric acid bind to aldose reductase with an affinity of -7.759 kcal.mol^-1 while gallic acid bind to alpha-(1,3)-fucosyltransferase 7 with binding affinity of -5.512 kcal.mol^-1. Overall, binding energy ΔG^bind (Total) at 0 ns was slightly higher than that of 100 ns for p-coumaric acid - aldose reductase complex (-56.631 to -53.546 kcal.mol^-1). This study provides valuable insights into the potential pharmacological actions of phytochemicals in sorghum grains.