Working goal of Brazilein sappan wood as a candidate for SARS‑coV‑2 antivirus drug against spike (S) glycoprotein, papain‑like proteinase, and main protease: In silico study

Kurniawan, Entuy and Krihariyani, Dwi (2021) Working goal of Brazilein sappan wood as a candidate for SARS‑coV‑2 antivirus drug against spike (S) glycoprotein, papain‑like proteinase, and main protease: In silico study. J o u rn al of A d v a n c ed P h ar m a c e u t i c al T e c h n o l o gy & R e s e ar c h, 12 (3). pp. 1-8. ISSN 2231-4040

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Abstract

Brazilein sappan wood, played by Spike (S) glycoprotein, Papain‑Like proteinase (PLpro), and Main protease (Mpro), is expected to be a candidate for the antiviral drug SARS‑CoV‑2, which can inhibit viral attachment to the human body, replication, and transcription processes. The aim of this study was to predict in silico, using the comparative drug hydroxychloroquine, the working goal of brazilein sappan wood as a candidate for the antiviral drug SARS‑CoV‑2 against protein S, PLpro, and Mpro. The approach used is the in silico docking test using the computer program Molegro Virtual Docker. Receptor used by protein S, Protein Data Bank (PDB) code: 6M0J, NAG_601[E] ligand; PLpro, PDB code: 7JIT, Y95_501[A] ligand; and Mpro, PDB code: 1WOF, I12_1145[A] ligand. Data analysis was carried out by comparing the docking bond energies between the ligands at the target receptor. Silico test results for protein S: ligand bond energy NAG_601 [E] = −59.4555, brazilein = −71.5537, hydroxychloroquine = −79.3704; PLpro protein: Ligand bond energy Y95_501 [A] = −129.561, brazilein = −94.9761, hydroxychloroquine = −100.984; Mpro protein: Ligand bond energy I12 1145 [A] = −141.135, brazilein = −96.6169, hydroxychloroquine = −104.88. The above test results indicate that brazilein sappan wood has potential as a SARS‑CoV‑2 drug candidate, has a stable bond, and that the biological activity of the compound is stronger against S protein than the proteins of PLpro and Mpro.

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