Biogenesis: Jurnal Ilmiah Biologi
Vol 9 No 1 (2021)

Biological activity, molecular docking, and ADME predictions of amphibine analogues of Ziziphus spina-christi towards SARS-CoV-2 Mpro

Taufik Muhammad Fakih (Program Studi Farmasi, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Islam Bandung)
Dwi Syah Fitra Ramadhan (Program Studi Farmasi, STIKES Mandala Waluya)
Fitrianti Darusman (Program Studi Farmasi, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Islam Bandung)

Article Info

Publish Date
30 Jun 2021


The main protease of the SARS-CoV-2 virus, SARS-CoV-2 Mpro, can be discovered as a promising target to treat the COVID-19 pandemic. The peptide-based inhibitors may present better options than small molecules to inhibit SARS-CoV-2 Mpro. Ziziphus spina-christi species reported have a peptide-based of alkaloids group, i.e., amphibine whose analogues can be identified the potential as an inhibitor of SARS-CoV-2 Mpro. The compound structure was drawn and optimized using semi-empirical AM-1 method using Quantum ESPRESSO v.6.6, while the biological activity using PASS. Prediction server and molecular docking simulation using MGLTools 1.5.6 with AutoDock 4.2 were performed. Afterward, the ADME profiles were predicted using the SWISS-ADME server. PASS server was predicting amphibine B-F and H showed potency both as antiviral and as a protease inhibitor. The molecular docking simulation of amphibine analogues showed lower binding energy than the native ligand. The binding energy of the native ligand was −7.69 Kcal/mol compared to the lowest binding energy of amphibine analogues was −10.10 Kcal/mol (amphibine-F). The ADME prediction showed that amphibine-F has the best bioavailability as an oral drug, amphibine-B, C, and D have good bioavailability, and amphibian-E and H have poor bioavailability. Concluded, amphibine B-F and H of amphibine analogues showed potency as COVID-19 treatment targeting SARS-CoV-2 Mpro.

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Journal Info





Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Immunology & microbiology


Biogenesis: Jurnal Ilmiah Biologi is a peer-reviewed and open-access journal that publishes original scientific work with the advancement of tropical bioscience in Asia. The integration between Islam and tropical bioscience explicitly represents the Biogenesis: Jurnal Ilmiah Biologi as an academic ...