Integrated In-Vitro Anti-Inflammatory Activity and In-Silico Investigation Encompassing Pharmacokinetic Properties and Molecular Docking of Phytoconstituents from Simarouba Glauca Linn

Abstract

Simarouba glauca DC. (Simaroubaceae), commonly known as Paradise tree, is traditionally used in the management of fever, inflammation, dysentery, malaria and gastrointestinal disorders. The pharmacological reports had demonstrated its anti-inflammatory, antioxidant, antimicrobial, anticancer, hepatoprotective and antidiabetic properties. Phytochemical investigations indicated the presence of quassinoids, flavonoids, triterpenoids, alkaloids, tannins, glycosides and phenolic compounds that contribute to its therapeutic activity. The present study is to evaluate in-vitro anti-inflammatory activity and in-silico broadcast of Simarouba glauca leaves. Aqueous extract of Simarouba glauca leaves (AESG_L) was prepared by decoction followed by concentration. Anti-inflammatory activity was screened by denaturation methods with egg albumin and gelatin used as protein source.

Anti inflammatory activity is based on the percentage of inhibition of protein denaturation compared with Disprin used as reference. In-silico examination on ADMET and molecular docking monitoring were carried out on phytoconstituents that were reported in GC-MS analysis with cyclooxygenase-2 enzyme. AESG_L exhibited significant denaturation of protein in concentration-dependent manner, its IC₅₀ values 36 µg/mL and 54 µg/mL with egg albumin and gelatin respectively, demonstrates promising anti-inflammatory effect with Disprin used as reference. ADMET analysis revealed its compatibility and complies with gastrointestinal absorption and with its toxicity profiles for the phytoconstituents. Molecular docking results showed that 45% of compounds exhibited stronger binding affinity toward COX-2, indicates its potential inhibitory action. Overall, the combined in-vitro and in-silico findings support the traditional use of Simarouba glauca as an anti-inflammatory agent and potential promising source of lead compounds for the development of safer plant-based anti-inflammatory drug.