In-Silico Analysis to Identify Potent Quinoline Analogues Against Multi-Targets of SARS-CoV-2

In-Silico Analysis to Identify Potent Quinoline Analogues Against Multi-Targets of SARS-CoV-2

Shahanas Naisam, Viji V.S., Suvanish Kumar, Nidhin Sreekumar
Copyright: © 2021 |Pages: 13
DOI: 10.4018/IJQSPR.2021100102
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Abstract

In the current outbreak of COVID-19, various studies have been conducted all over the world to develop effective drugs against the virus. Recent studies have shown that hydroxychloroquine, chloroquine (antimalarial drugs), isoflavones, flavonoids, etc. have potent antiviral properties, and few have been proven as effective drugs for the preventive treatment of COVID-19. But their exact action against SARS-CoV-2 is still unknown. The strategy of this study is the virtual screening of quinoline analogues, design new ligand molecules, perform molecular interaction analysis, their MD validation against multi targets (Spike-ACE2, TMPRSS2, and Spike Protein) of SARS-CoV-2, and to suggest the most promising and effective drug molecule. Hydroxychloroquine and chloroquine were considered as the reference molecules in this study. A ligand N-[4-(3-Benzylideneazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide interacting with TMPRSS2 shows better interaction among the list even after MD validation. Further in-vitro and in-vivo analysis of this study is needed for future validation.
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Materials And Methods

The study aims at suggesting a potent lead molecule by performing in-silico analysis, validation of quinoline analogues along with the reference molecules (hydroxychloroquine, chloroquine), and newly modeled molecules as ligands against the Spike-ACE2, TMPRSS2, and Spike Protein SARS-CoV-2. The present study was conducted as part of the Drug Discovery Hackathon 2020, a joint venture between AICTE and CSIR, in collaboration with the Office of the Principal Scientific Adviser to the Government of India, NIC, and Mygov (https://drive.google.com/file/d/1JEFYMRrPgtzFPorsHnhhUUGTLAWYXkpl/view?usp=sharing) including the software, tools, parameters, force fields, etc. provided by the DDH 2020 team.

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