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Identification of Potential Scaffolds From the Shrub Justicia Adhatoda Against SARS-CoV-2 Main Protease Target

Identification of Potential Scaffolds From the Shrub Justicia Adhatoda Against SARS-CoV-2 Main Protease Target

Debanjan Sen, Samhita Bhaumik, Gourav Roy, Ravikumar Muttineni, Rasbihari Hembram, Sudhan Debnath
Copyright: © 2021 |Volume: 6 |Issue: 4 |Pages: 21
ISSN: 2379-7487|EISSN: 2379-7479|EISBN13: 9781799863052|DOI: 10.4018/IJQSPR.2021100104
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MLA

Sen, Debanjan, et al. "Identification of Potential Scaffolds From the Shrub Justicia Adhatoda Against SARS-CoV-2 Main Protease Target." IJQSPR vol.6, no.4 2021: pp.56-76. http://doi.org/10.4018/IJQSPR.2021100104

APA

Sen, D., Bhaumik, S., Roy, G., Muttineni, R., Hembram, R., & Debnath, S. (2021). Identification of Potential Scaffolds From the Shrub Justicia Adhatoda Against SARS-CoV-2 Main Protease Target. International Journal of Quantitative Structure-Property Relationships (IJQSPR), 6(4), 56-76. http://doi.org/10.4018/IJQSPR.2021100104

Chicago

Sen, Debanjan, et al. "Identification of Potential Scaffolds From the Shrub Justicia Adhatoda Against SARS-CoV-2 Main Protease Target," International Journal of Quantitative Structure-Property Relationships (IJQSPR) 6, no.4: 56-76. http://doi.org/10.4018/IJQSPR.2021100104

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Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly infectious and pathogenic virus. To date, there is a lack of proper medication against this virus, which has triggered the scientific community to find therapeutics. Searching of SARS-CoV-2 main protease inhibitors from anti-viral natural products based on traditional knowledge may be an effective approach. In this work, structure-based virtual screening of the compounds of Justicia adhatoda was performed against SARS-CoV-2 Mpro, followed by ADME filtration, molecular dynamics, and MMGBSA-based binding free energy calculation. On the basis of docking score, crucial interacting amino acid residues, molecular dynamics, and binding energy profile, three novel phenolic compounds JA_38b, JA_38c, and JA_39 were selected as potential binders against SARS-CoV-2 Mpro. This information may be used to develop potential therapeutics countermeasures against SARS-CoV-2 infection after in vitro and detailed pharmacological study.

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