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All Journal Pharmaciana: Jurnal Kefarmasian
Surya Sumantri Abdullah
Department of pharmacy, Universitas Sam Ratulangi Manado
Medicine & Pharmacology

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Structure, activity, and drug-likeness of pure compounds of Sumatran lichen (Stereocaulon halei) for the targeted ACE2 protein in COVID-19 disease Purnawan Pontana Putra; Surya Sumantri Abdullah; Risma Rahmatunisa; Junaidin Junaidin; Friardi Ismed
Pharmaciana Vol 10, No 2 (2020): Pharmaciana
Publisher : Universitas Ahmad Dahlan

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (722.767 KB) | DOI: 10.12928/pharmaciana.v10i2.16877

Abstract

Sumatran lichen has the potential as antiviral, pure isolates that have been isolated and developed as prospective compounds for COVID-19 treatment. Computational methods were used to accelerate the discovery and screening of potential new compounds. The molecular structures of the isolated compounds such as Lobarin, Atranorin, Methyl 2,4-dihydroxy-3,6-dimethylbenzoate, Methyl 3‐formyl‐2,4‐dihydroxy‐6‐methylbenzoate, Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate, and Lobaric acid were drawn, then their activities were analyzed, processed by docking with ACE2 protein, and tested for Druglikeness. The activities and druglikeness were determined in the Swiss ADME program, while the ACE2 docking was processed by Blind Docking in Arguslab, AutoDock Vina, Open Babel, and Discovery Studio Visualizer programs. All compounds bound to the ACE2 protein, as apparent from the number of hydrogen bonds between the two. The Gibbs free energy was in the range of -5.6 to -7.0, and the best one was obtained from atranorin. As for lobarin, this compound was found to be non-drug-like.
Co-Authors AA Sudharmawan, AA Friardi Ismed Junaidin Junaidin Risma Rahmatunisa