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COVID-19 Drug Repurposing
Poster Title: COVID-19 Drug Repurposing
Submitted on 02 Jul 2021
Author(s): Lisa George
Poster Views: 108
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Poster Information
Abstract: Ways to Achieve (a)
Ligand preparation
Select antiviral drugs among contemporary drugs for molecular docking research, so as to screen and confirm effective antiviral drugs specifically for COVID-19. PubChem database can be used to extract the chemical structure of 3D molecules.
Preparation of protein structure
The current COVID-19 main protease has a co-crystal structure. Use the protein preparation wizard in the Maestro panel to prepare the protein structure.
Molecular docking
Molecular docking is a structure-based drug design method that is used to identify the essential amino acid interactions between the selected protein and the generated ligand with a low energy conformation. The docking ligand can be visualized through Maestro interface.
Summary: The method of drug reuse is based on the network. This method uses and integrates the clinical data of COVID-19, and associates protein structure with drug-targeted gene information, so as to find reusable drugs that can treat COVID-19.References: Yonghyun Nam, et al. Network reinforcement driven drug repurposing for COVID-19 by exploiting disease-gene-drug associations. arXiv. 2020.

BhumiShah, et al. In silico studies on therapeutic agents for COVID-19: Drug repurposing approach. Life Science 252(2020), 117652.
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