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Targeting Multiple SARS-Cov-2 And Human Proteins: In Silico Approach For COVID-19 Drug Repurposing
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| Author:
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HERIN SETIANINGSIH, ERINA YATMASARI, M.FATHI ILMAWAN, HILYATUZ ZAHROH, EKA DIYAH PUTRI LESTARI
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| Abstract:
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The ongoing Coronavirus Disease 2019 (COVID-19) pandemic has killed more than one million lives and infected almost 40 million people around the world. In the absence of approved antiviral drugs and vaccines for COVID-19, drug repurposing could be an effective strategy to fast forward COVID-19 drug discovery process. In this study, we screened 160 potential drugs from Therapeutic Target Database against 13 protein targets (12 SARS-CoV-2 proteins and 1 human protein) using an inverse docking approach. Our preliminary result showed that suramin, a poly-sulfonated compound used to treat sleeping sickness, came out with the strongest binding affinity against 3 protein targets (Spike protein, Nucleocapsid protein, ACE2). Suramin formed the strongest complexes with spike protein (prefusion) and nucleocapsid protein (binding affinity: -11.2 Kcal/mol, each) from SARS-CoV-2. The best candidate was also evaluated through molecular dynamics simulation. It is clearly confirmed that this active compound has stable binding during 10 ns simulation. We concluded that drug repurposing based on virtual screening technique revealed that Suramin is the most potential to bind nucleocapsid and Spike protein of SARS-CoV-2. ACE2 is also considered as a new target of Suramin.
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| Keyword:
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protein target, spike protein, nucleocapsid, ACE2, virtual screening.
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2020.12.02.427
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| Download:
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