Biogenesis: Jurnal Ilmiah Biologi
Vol 9 No 2 (2021)

Prediction of SARS-CoV-2 3C-like protease (3CLpro) crystal structure to provide COVID-19 inhibitor design through computational studies

Taufik Muhammad Fakih (Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Indonesia)
Dwi Syah Fitra Ramadhan (Department of Pharmacy, STIKES Mandala Waluya, Indonesia)

Article Info

Publish Date
30 Dec 2021


Infectious diseases have lately become pandemic, posing a threat to global public health with the introduction of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously provisionally named 2019 novel coronavirus or 2019-nCoV).  Technological advancements have increased the possibility of discovering natural inhibitor candidates capable of preventing and controlling COVID-19 infections. The SARS-CoV-2 3C-like protease (3CLpro) is critical for SARS-CoV-2 replication and is a prospective therapeutic target. This study aims to identify, evaluate, and explore the 3CLpro macromolecular structures from SARS-CoV and SARS-CoV-2, as well as their impact on angiotensin-converting enzyme 2 (ACE-2). The discovery of the two 3CLpro macromolecules revealed structural similarities in several regions. These findings were subsequently confirmed by performing protein-protein docking simulations to observe the interaction of 3CLpro with the active site ACE-2. With an ACE score of 701.41 kJ/mol, SARS-COV-2 3CLpro forms the strongest binding with ACE-2. As a result, the findings of this research can be used to guide the development of potential SARS-CoV-2 3CLpro inhibitors for the treatment of COVID-19 infectious diseases.

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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 ...