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In-silico screening and in-vitro assay show the antiviral effect of Indomethacin against SARS-CoV-2
Chakraborty et al., Computers in Biology and Medicine, doi:10.1016/j.compbiomed.2022.105788
Chakraborty et al., In-silico screening and in-vitro assay show the antiviral effect of Indomethacin against SARS-CoV-2, Computers in Biology and Medicine, doi:10.1016/j.compbiomed.2022.105788
Jun 2022   Source   PDF  
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In Silico study predicting indomethacin and vitamin A can bind critical host and viral proteins for SARS-CoV-2 interaction, and may be able to compensate for gene expressions changes related to SARS-CoV-2.
Chakraborty et al., 30 Jun 2022, peer-reviewed, 11 authors.
Contact: yashahasija@dtu.ac.in, amitghosh@iitkgp.ac.in, amitk@bt.iitkgp.ac.in.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Abstract: Computers in Biology and Medicine 147 (2022) 105788 Contents lists available at ScienceDirect Computers in Biology and Medicine journal homepage: www.elsevier.com/locate/compbiomed In-silico screening and in-vitro assay show the antiviral effect of Indomethacin against SARS-CoV-2 Rajkumar Chakraborty a, 1, Gourab Bhattacharje b, 1, Joydeep Baral b, 1, Bharat Manna c, 1, Jayati Mullick d, Basavaraj S. Mathapati d, Priya Abraham d, Madhumathi J e, Yasha Hasija a, ***, Amit Ghosh b, **, Amit Kumar Das c, * a Department of Biotechnology, Delhi Technological University, Main Bawana Road, Shahbad Daulatpur, Delhi, 110042, India Department of Biotechnology, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India School of Energy Science and Engineering, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India d ICMR-National Institute of Virology, Pune, 411001, India e Indian Council of Medical Research, Delhi, 110029, India b c A R T I C L E I N F O A B S T R A C T Keywords: SARS-CoV-2 COVID-19 Drug repurposing Virtual screening Differential gene expression Indomethacin Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused the worldwide spread of coronavirus disease 19 (COVID-19), and till now, it has caused death to more than 6.2 million people. Although various vaccines and drug candidates are being tested globally with limited to moderate success, a comprehensive therapeutic cure is yet to be achieved. In this study, we applied computational drug repurposing methods complemented with the analyses of the already existing gene expression data to find better therapeutics in treatment and recovery. Primarily, we identified the most crucial proteins of SARS-CoV-2 and host human cells responsible for viral infection and host response. An in-silico screening of the existing drugs was performed against the crucial proteins for SARS-CoV-2 infection, and a few existing drugs were shortlisted. Further, we analyzed the gene expression data of SARS-CoV-2 in human lung epithelial cells and investigated the molecules that can reverse the cellular mRNA expression profiles in the diseased state. LINCS L1000 and Comparative Toxicogenomics Database (CTD) were utilized to obtain two sets of compounds that can be used to counter SARSCoV-2 infection from the gene expression perspective. Indomethacin, a nonsteroidal anti-inflammatory drug (NSAID), and Vitamin-A were found in two sets of compounds, and in the in-silico screening of existing drugs to treat SARS-CoV-2. Our in-silico findings on Indomethacin were further successfully validated by in-vitro testing in Vero CCL-81 cells with an IC50 of 12 μM. Along with these findings, we briefly discuss the possible roles of Indomethacin and Vitamin-A to counter the SARS-CoV-2 infection in humans.
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