In Silico Analysis of Phytocompounds from Aegle marmelos Against Potential Targets of Irritable Bowel Syndrome

Abstract

Irritable Bowel Syndrome (IBS) is a gastrointestinal disorder that affects 7-21% of the world’s population. People suffering from this illness can have a significant change in their quality of life and their productivity at work. Medicinal plants and their derived products have long been explored and used for their medicinal qualities throughout the world to cure numerous ailments, including gastrointestinal problems. The main aim of this study was to predict highly efficacies therapeutic molecules from the medicinal plant, Aegle marmelos to bind potential target against IBS and gastrointestinal protection, using in silico molecular modeling tools. A total of 16 phytocompounds were identified through the IMPPAT database from A. marmelos, and their structures were drawn by Chemsketch software. All the phytocompounds were docked against the chosen potential target protein, Motilin receptor (MLNR). The selected phytocompounds showed better binding affinities (–5 to –8.4 kcal × [Formula: see text]) against the target. Top-scored phytocompounds from A. marmelos, Aegeline (–8.4 kcal × [Formula: see text]), Alloimperatorin methyl (–8.2 kcal × [Formula: see text]), and Imperatorin (–8.2 kcal × [Formula: see text]) were selected for further evaluation and compared to the standard drug R093877 (–6.7 kcal × [Formula: see text]). Drug-likeness, ADME & T and other physicochemical properties of selected top scored phytocompounds were assessed to confirm their druggability. The molecular dynamics simulation studies of selected top scored phytocompounds showed stable binding affinities with the MLNR protein on entire period. Based on these findings, the top three scored phytocompounds might be used as potent and safe molecules against the MLNR protein and could potentially be used in the treatment of IBS.