Evaluation of the Potential for Immunomodulatory and Anti-inflammatory Properties of Phytoconstituents Derived from Pineapple [Ananas comosus (L.) Merr.] Peel Extract Using an In Silico Approach

Abstract

Pineapple [Ananas comosus (L.) Merr.] has long been recognized as a source of bioactive compounds that are frequently used in health and wellness products. The benefits of pineapple, among others, include immunomodulatory and anti-inflammatory properties. This study aimed at evaluating the potential of phytochemical compounds in pineapple peel as immunomodulators and anti-inflammatory agents using an in silico approach. The phytochemical of the pineapple peel’s n-hexane extract was analyzed using GC-MS (gas chromatography–mass spectrometry). The analysis of biological activities of the phytochemicals was performed using the PASS Online webserver. Computational toxicity estimation was performed using the ProTox II webserver. The drug-likeness of the compounds was analyzed using Lipinski’s rule of five. Additionally, molecular docking of selected phytochemicals against the NLRP3 inflammasome was performed. The results suggested the presence of phytochemicals with immunomodulatory and anti- inflammatory properties in the n-hexane extract of pineapple peel. This information can be used as a starting point in the search for natural-based drugs that are effective at alleviating inflammatory symptoms, as well as in immunomodulatory aspects.