Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking

Yu-Chuan Chang; Yi-An Tung; Ko-Han Lee; Ting-Fu Chen; Yu-Chun Hsiao; Hung-Ching Chang; Tsung-Ting Hsieh; Chan-Hung Su; Su-Shia Wang; Jheng-Ying Yu; Shang-shung Shih; Yu-Hsiang Lin; Yin-Hung Lin; Yi-Chin Ethan Tu; Chun-Wei Tung; Chien-Yu Chen

doi:10.20944/preprints202002.0242.v1

Preprint Brief Report Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 16 February 2020 / Approved: 17 February 2020 / Online: 17 February 2020 (07:28:31 CET)
Version 2 : Received: 27 February 2020 / Approved: 29 February 2020 / Online: 29 February 2020 (12:43:40 CET)

The outbreak of novel coronavirus (COVID-19) infections occurring in 2019 is in dire need of finding potential therapeutic agents. In this study, we used molecular docking strategies to repurpose HIV protease inhibitors and nucleotide analogues for COVID-19. The evaluation was made on docking scores calculated by AutoDock Vina and RosettaCommons. Preliminary results suggested that Indinavir and Remdesivir have the best docking scores and the comparison of the docking sites of these two drugs shows a near perfect dock in the overlap region of the protein pocket. However, the active sites inferred from the proteins of SARS coronavirus are not compatible with the docking site of COVID-19, which may give rise to concern in the efficacy of drugs.

COVID-19; molecular docking; HIV protease inhibitor; nucleotide analogues

Medicine and Pharmacology, Pharmacology and Toxicology

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Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking

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