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Year : 2021  |  Volume : 12  |  Issue : 3  |  Page : 285-290

The interaction of alpha-mangostin and its derivatives against main protease enzyme in COVID-19 using in silico methods

Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Indonesia

Correspondence Address:
Prof. Muchtaridi Muchtaridi
Jl. Bandung-Sumedang KM 21, Jatinangor, Sumedang 45363
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Source of Support: None, Conflict of Interest: None

DOI: 10.4103/japtr.JAPTR_299_20

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More than 111 million people worldwide have been affected by the COVID-19 outbreak caused by SARS-CoV-2. The main therapeutic target of COVID-19 is main protease (Mpro). It plays a key role as an enzyme in the SARS-CoV-2 replication and transcription. In this case, the alpha-mangostin potentially has antiviral activity against Mpro by inhibiting this enzyme. Nevertheless, the alpha-mangostin has low solubility and a lack of information about alpha-mangostin activity against the SARS-CoV-2. The aim of this study is to describe the molecular interactions and identify the pharmacokinetics profile between alpha-mangostin and its derivatives. in silico study was conducted by pharmacokinetics and toxicity prediction, molecular docking simulation, and Lipinski's rule of five. FKS9 has a Gibbs free energy value of-10.5 kcal/mol with an inhibition constant of 36.45 μM and an interaction with amino acid His41 residue. Its human intestinal absorption and Caco-2 values were 95.13% and 47.71% while the plasma protein binding and blood-brain barrier values were 96.66% and 6.99%. FKS9 also has no mutagenic and carcinogenic potential. FKS9 as an alpha-mangostin derivative had the best interaction with the Mpro enzyme and its pharmacokinetic profiles was identified.

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