Structure, activity, and drug-likeness of pure compounds of Sumatran lichen (Stereocaulon halei) for the targeted ACE2 protein in COVID-19 disease

Authors

  • Purnawan Pontana Putra Universitas Andalas http://orcid.org/0000-0001-9466-4569
  • Surya Sumantri Abdullah Department of pharmacy, Universitas Sam Ratulangi Manado
  • Risma Rahmatunisa Faculty of health sciences, Universitas Singaperbangsa Karawang
  • Junaidin Junaidin College of Pharmacy, Sekolah Tinggi Farmasi Muhammadiyah Tangerang
  • Friardi Ismed Faculty of Pharmacy, Universitas Andalas

DOI:

https://doi.org/10.12928/pharmaciana.v10i2.16877

Keywords:

Sumatran lichen, structural activity, computational, COVID-19

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 3â€formylâ€2,4â€dihydroxyâ€6â€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.

Author Biography

Purnawan Pontana Putra, Universitas Andalas

Faculty Pharmacy

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Published

2020-07-29

Issue

Vol. 10 No. 2 (2020): Pharmaciana

Section

Analytical Pharmacy and Medicinal Chemistry

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