Profiling Active Compounds from Citrus and Mangosteen Peels as Excellent Antiviral Agents Using an In-Silico Study Approach

¹ Department of Biology, Universitas Negeri Surabaya, Surabaya 60231, Indonesia
² Department of Biology, Universitas Islam Malang, Malang 65144, Indonesia

¹ Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Abstract

SARS-CoV-2 remains a global health concern, with active cases and new variants still reported in mid-2025, especially among vulnerable groups with comorbidities. Orange and mangosteen peels contain bioactive compounds, such as flavonoids and xanthones, with potential antiviral activity. This study aimed to analyze and predict their pharmacokinetic, toxicity, and binding-affinity properties as antiviral agents using an in silico approach through ADMET-toxicity screening via pkCSM and molecular docking. Twenty-five compounds were tested as ligands, along with one native ligand as a positive control. Seven active compounds from both peels met criteria for good oral drug candidates and were suitable for further docking analysis. All showed stronger binding affinity than the positive control. Orange-peel compounds such as Valencene, α-Phellandrene, α-Terpinol, and a-Copaene could disrupt RBD-ACE2 interactions, while Valencene and Cadinene may inhibit RBD allosterically. Mangosteen-peel compounds—including Smeathxanthone A, Garcinone B, Mangostenon A, Tovophyllin B, and Anthocyanins—also demonstrated potential allosteric inhibition. These findings highlight citrus and mangosteen peels as promising natural antiviral sources. Further in vitro and in vivo studies are required to validate these results and explore structural refinement of the most potent compounds.