Before entering the cell, the SARS-CoV-2 spike glycoprotein receptor-binding domain (RBD) binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is a critical target for the development of antiviral agents. Recent studies have discovered that SARS-CoV-2 variants with mutations in the RBD have spread globally. The purpose of this in silico study was to determine the potential of a fruit bromelain-derived peptide. DYGAVNEVK. to inhibit the entry of various SARS-CoV-2 variants into human cells by targeting the hACE binding site within the RBD. Molecular docking analysis revealed that DYGAVNEVK interacts with several critical RBD binding residues responsible for the adhesion of the RBD to hACE2. Moreover, 100 ns MD simulations revealed stable interactions between DYGAVNEVK and RBD variants derived from the trajectory of root-mean-square deviation (RMSD), radius of gyration (Rg), and root-mean-square fluctuation (RMSF) analysis, as well as free binding energy calculations. Overall, our computational results indicate that DYGAVNEVK warrants further investigation as a candidate for preventing SARS-CoV-2 due to its interaction with the RBD of SARS-CoV-2 variants.

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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.

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