Potency of Xanthone Derivatives from Garcinia mangostana L. for COVID-19 Treatment through Angiotensin-Converting Enzyme 2 and Main Protease Blockade: A Computational Study.

Publication date: Jul 04, 2023

ACE2 and Mpro in the pathology of SARS-CoV-2 show great potential in developing COVID-19 drugs as therapeutic targets, due to their roles as the “gate” of viral entry and viral reproduction. Of the many potential compounds for ACE2 and Mpro inhibition, α-mangostin is a promising candidate. Unfortunately, the potential of α-mangostin as a secondary metabolite with the anti-SARS-CoV-2 activity is hindered due to its low solubility in water. Other xanthone isolates, which also possess the xanthone core structure like α-mangostin, are predicted to be potential alternatives to α-mangostin in COVID-19 treatment, addressing the low drug-likeness of α-mangostin. This study aims to assess the potential of xanthone derivative compounds in the pericarp of mangosteen (Garcinia mangostana L. ) through computational study. The study was conducted through screening activity using molecular docking study, drug-likeness prediction using Lipinski’s rule of five filtration, pharmacokinetic and toxicity prediction to evaluate the safety profile, and molecular dynamic study to evaluate the stability of formed interactions. The research results showed that there were 11 compounds with high potential to inhibit ACE2 and 12 compounds to inhibit Mpro. However, only garcinone B, in addition to being indicated as active, also possesses a drug-likeness, pharmacokinetic, and toxicity profile that was suitable. The molecular dynamic study exhibited proper stability interaction between garcinone B with ACE2 and Mpro. Therefore, garcinone B, as a xanthone derivative isolate compound, has promising potential for further study as a COVID-19 treatment as an ACE2 and Mpro inhibitor.

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Concepts Keywords
Low ACE2
Mangosteen Garcinia mangostana L.
Pathology garcinone B
Pharmacokinetic molecular docking
Viral Mpro


Type Source Name
disease MESH COVID-19
drug DRUGBANK Angiotensin II
drug DRUGBANK Mangostin
drug DRUGBANK Water
disease VO vaccination
disease MESH infection
disease VO effective
drug DRUGBANK Coenzyme M
disease MESH emergency
disease IDO replication
disease IDO host
drug DRUGBANK Chloroquine
disease VO effectiveness
disease IDO symptom
drug DRUGBANK Amino acids
disease MESH inflammation
disease IDO blood
disease VO Viruses
disease IDO quality
disease VO URE
disease IDO algorithm
disease MESH Death
disease IDO cell
drug DRUGBANK Rituximab
drug DRUGBANK Vorinostat
disease MESH Malaria
pathway KEGG Malaria
drug DRUGBANK Quinine
drug DRUGBANK Hydroxychloroquine
disease VO edible
disease MESH Viral Infections
drug DRUGBANK Trastuzumab
drug DRUGBANK Imipramine
disease VO Helicobacter pylori
disease MESH Oral Cancer
disease IDO production
drug DRUGBANK (S)-Des-Me-Ampa
drug DRUGBANK Risedronate
disease MESH Dissociation
disease MESH Drug Interactions
disease MESH Glioma
pathway KEGG Glioma
disease MESH Cytokine Storm
disease MESH Allergy
disease MESH Mucormycosis
disease VO USA
drug DRUGBANK Carboxyamidotriazole

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