Molecular Docking Study of Several Seconder  Metabolites from Medicinal Plants as Potential  Inhibitors of COVID-19 Main Protease

GÖZCÜ, SEFA; Güvenalp, Zühal; Bilginer, Sinan

doi:10.4274/tjps.galenos.2021.83548

Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease

Sinan BİLGİNER, (Atatürk Üniversitesi, Eczacılık Fakültesi, Farmasötik Kimya Anabilim Dalı, Erzurum, Türkiye)

Sefa GÖZCÜ, (Erzincan Binali Yıldırım Üniversitesi, Eczacılık Fakültesi, Farmakognozi Anabilim Dalı, Erzincan, Türkiye)

Zühal Güvenalp (Atatürk Üniversitesi, Eczacılık Fakültesi, Farmakognozi Anabilim Dalı, Erzurum, Türkiye)

Turkish Journal of Pharmaceutical Sciences

4 2

Yıl: 2022 Cilt: 19 Sayı: 4 Sayfa Aralığı: 431 - 441 Metin Dili: İngilizce DOI: 10.4274/tjps.galenos.2021.83548 İndeks Tarihi: 28-09-2022

Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease

Öz:

Objectives: Coronaviruses (CoVs) cause infections that affect the respiratory tract, liver, central nervous, and the digestive systems in humans and animals. This study focused on the main protease (Mpro) in CoVs (PDB ID: 6LU7) that is used as a potential drug target to combat 2019-CoV. In this study, a total of 35 secondary metabolites from medical plants was selected and docked into the active site of 6LU7 by molecular docking studies to find a potential inhibitory compound that may be used to inhibit Coronavirus Disease-2019 (COVID-19) infection pathway. Materials and Methods: The chemical structures of the ligands were obtained from the Drug Bank (https://www.drugbank.ca/). AutoDockTools (ADT ver. 1.5.6) was used for molecular docking studies. The docking results were evaluated using BIOVIA Discovery Studio Visualizer and PyMOL (ver. 2.3.3, Schrodinger, LLC). Results: Pycnamine, tetrahydrocannabinol, oleuropein, quercetin, primulic acid, kaempferol, dicannabidiol, lobelin, colchicine, piperidine, medicagenic acid, and narcotine is found to be potential inhibitors of the COVID-19 Mpro. Among these compounds, pycnamine, which was evaluated against COVID-19 for the first time, showed a high affinity to the COVID-19 Mpro compared with other seconder metabolites and reference drugs. Conclusion: Our results obtained from docking studies suggest that pycnamine should be examined in vitro to combat 2019-CoV. Moreover, pycnamine might be a promising lead compound for anti-CoV drugs.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	Bilginer S, GÖZCÜ S, Güvenalp Z (2022). Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. , 431 - 441. 10.4274/tjps.galenos.2021.83548
Chicago	Bilginer Sinan,GÖZCÜ SEFA,Güvenalp Zühal Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. (2022): 431 - 441. 10.4274/tjps.galenos.2021.83548
MLA	Bilginer Sinan,GÖZCÜ SEFA,Güvenalp Zühal Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. , 2022, ss.431 - 441. 10.4274/tjps.galenos.2021.83548
AMA	Bilginer S,GÖZCÜ S,Güvenalp Z Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. . 2022; 431 - 441. 10.4274/tjps.galenos.2021.83548
Vancouver	Bilginer S,GÖZCÜ S,Güvenalp Z Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. . 2022; 431 - 441. 10.4274/tjps.galenos.2021.83548
IEEE	Bilginer S,GÖZCÜ S,Güvenalp Z "Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease." , ss.431 - 441, 2022. 10.4274/tjps.galenos.2021.83548
ISNAD	Bilginer, Sinan vd. "Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease". (2022), 431-441. https://doi.org/10.4274/tjps.galenos.2021.83548

APA	Bilginer S, GÖZCÜ S, Güvenalp Z (2022). Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. Turkish Journal of Pharmaceutical Sciences, 19(4), 431 - 441. 10.4274/tjps.galenos.2021.83548
Chicago	Bilginer Sinan,GÖZCÜ SEFA,Güvenalp Zühal Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. Turkish Journal of Pharmaceutical Sciences 19, no.4 (2022): 431 - 441. 10.4274/tjps.galenos.2021.83548
MLA	Bilginer Sinan,GÖZCÜ SEFA,Güvenalp Zühal Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. Turkish Journal of Pharmaceutical Sciences, vol.19, no.4, 2022, ss.431 - 441. 10.4274/tjps.galenos.2021.83548
AMA	Bilginer S,GÖZCÜ S,Güvenalp Z Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. Turkish Journal of Pharmaceutical Sciences. 2022; 19(4): 431 - 441. 10.4274/tjps.galenos.2021.83548
Vancouver	Bilginer S,GÖZCÜ S,Güvenalp Z Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease. Turkish Journal of Pharmaceutical Sciences. 2022; 19(4): 431 - 441. 10.4274/tjps.galenos.2021.83548
IEEE	Bilginer S,GÖZCÜ S,Güvenalp Z "Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease." Turkish Journal of Pharmaceutical Sciences, 19, ss.431 - 441, 2022. 10.4274/tjps.galenos.2021.83548
ISNAD	Bilginer, Sinan vd. "Molecular Docking Study of Several Seconder Metabolites from Medicinal Plants as Potential Inhibitors of COVID-19 Main Protease". Turkish Journal of Pharmaceutical Sciences 19/4 (2022), 431-441. https://doi.org/10.4274/tjps.galenos.2021.83548