Molecular docking and ADMET studies of <i>Dillenia philippinensis</i> Rolfe (<i>Dilleniaceae</i>) plant compounds as anti‐inflammatory agents in prostanoid and NF‐kB pathways

Abstract The anti‐inflammatory properties of reported compounds from Dillenia philippinensis , also known as katmon, were determined based on their affinity to IRAK‐4, NIK, PLA2, and COX‐2 via molecular docking to determine their capability to block the active site through binding. The binding affinity of the compounds was determined through molecular docking using Autodock Vina. The physiochemical and pharmacokinetic properties were determined using ADMETlab 2.0. Key findings show that tiliroside exhibited the highest binding affinity with COX‐2, PLA2, IRAK‐4, and NIK. Moreover, both tiliroside and the potent inhibitors for each enzyme were found to commonly interact through hydrogen‐bonding and hydrophobic interactions with amino acid residues Val335, Tyr341, Arg499, and Val509 in COX‐2; Ala18, Leu22, His47 in PLA2; Ala211, Val246, Tyr262, Met265, Arg273, and Leu318 in IRAK‐4; Leu406 in NIK. Based on ADMET profiling, they possess moderate to excellent absorption and metabolism and low toxicity despite their low clearance and poor distribution. Betulinic and maslinic acid were found to possess acceptable oral bioavailability according to Lipinski's Rule of Five. Investigation of the binding affinity and druglikeness of the compounds revealed their anti‐inflammatory potential as natural therapeutics. Further experimental studies should be conducted to validate their potency and the initial in silico screening results.