Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

doi:10.1007/s13659-020-00253-1

应用天然产物 ›› 2020, Vol. 10 ›› Issue (5): 297-306.DOI: 10.1007/s13659-020-00253-1

• ORIGINAL ARTICLES • 上一篇下一篇

Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

Rohan R. Narkhede¹, Ashwini V. Pise¹, Rameshwar S. Cheke², Sachin D. Shinde³

1 Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research(NIPER), Raebareli, Lucknow 226002, India;
2 Department of Pharmaceutical Chemistry, Dr. Rajendra Gode College of Pharmacy, Makapur, Maharashtra 443101, India;
3 Department of Pharmacology, Shri. R. D. Bhakta College of Pharmacy, Jalna, Maharashtra 431203, India

收稿日期:2020-05-16 修回日期:2020-06-08 出版日期:2020-10-24 发布日期:2020-10-23
通讯作者: Rameshwar S. Cheke
基金资助:
The authors are grateful to Dr. V. N. Shrikhande, Principal, Dr. Rajendra Gode College of Pharmacy, Malkapur, (MS), India for providing necessary facilities.

Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

Rohan R. Narkhede¹, Ashwini V. Pise¹, Rameshwar S. Cheke², Sachin D. Shinde³

1 Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research(NIPER), Raebareli, Lucknow 226002, India;
2 Department of Pharmaceutical Chemistry, Dr. Rajendra Gode College of Pharmacy, Makapur, Maharashtra 443101, India;
3 Department of Pharmacology, Shri. R. D. Bhakta College of Pharmacy, Jalna, Maharashtra 431203, India

Received:2020-05-16 Revised:2020-06-08 Online:2020-10-24 Published:2020-10-23
Contact: Rameshwar S. Cheke
Supported by:
The authors are grateful to Dr. V. N. Shrikhande, Principal, Dr. Rajendra Gode College of Pharmacy, Malkapur, (MS), India for providing necessary facilities.

摘要/Abstract

摘要： SARS-CoV-2 (2019-nCoV) emerged in 2019 and proliferated rapidly across the globe. Scientists are attempting to investigate antivirals specific to COVID-19 treatment. The 2019-nCoV and SARS-CoV utilize the same receptor of the host which is COVID-19 of the main protease (Mpro).COVID-19 caused by SARS-CoV-2 is burdensome to overcome by presently acquired antiviral candidates. So the objective and purpose of this work was to investigate the plants with reported potential antiviral activity. With the aid of in silico techniques such as molecular docking and druggability studies, we have proposed several natural active compounds including glycyrrhizin, bicylogermecrene, tryptanthrine, β-sitosterol, indirubin, indican, indigo, hesperetin, crysophanic acid, rhein, berberine and β-caryophyllene which can be encountered as potential herbal candidate exhibiting anti-viral activity against SARS-CoV-2. Promising docking outcomes have been executed which evidenced the worthy of these selected herbal remedies for future drug development to combat coronavirus disease.

关键词: nCoV-2019, COVID-19 main protease, Herbal remedies, Docking study, Druggability

Abstract: SARS-CoV-2 (2019-nCoV) emerged in 2019 and proliferated rapidly across the globe. Scientists are attempting to investigate antivirals specific to COVID-19 treatment. The 2019-nCoV and SARS-CoV utilize the same receptor of the host which is COVID-19 of the main protease (Mpro).COVID-19 caused by SARS-CoV-2 is burdensome to overcome by presently acquired antiviral candidates. So the objective and purpose of this work was to investigate the plants with reported potential antiviral activity. With the aid of in silico techniques such as molecular docking and druggability studies, we have proposed several natural active compounds including glycyrrhizin, bicylogermecrene, tryptanthrine, β-sitosterol, indirubin, indican, indigo, hesperetin, crysophanic acid, rhein, berberine and β-caryophyllene which can be encountered as potential herbal candidate exhibiting anti-viral activity against SARS-CoV-2. Promising docking outcomes have been executed which evidenced the worthy of these selected herbal remedies for future drug development to combat coronavirus disease.

Key words: nCoV-2019, COVID-19 main protease, Herbal remedies, Docking study, Druggability

Rohan R. Narkhede, Ashwini V. Pise, Rameshwar S. Cheke, Sachin D. Shinde. Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences[J]. 应用天然产物, 2020, 10(5): 297-306.

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Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

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