TY  - JOUR
TI  - Molecular Docking Study of Several Seconder  Metabolites from Medicinal Plants as Potential  Inhibitors of COVID-19 Main Protease
AB  - 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.
AU  - GÖZCÜ, SEFA
AU  - Güvenalp, Zühal
AU  - Bilginer, Sinan
DO  - 10.4274/tjps.galenos.2021.83548
PY  - 2022
JO  - Turkish Journal of Pharmaceutical Sciences
VL  - 19
IS  - 4
SN  - 1304-530X
SP  - 431
EP  - 441
DB  - TRDizin
UR  - http://search/yayin/detay/1125674
ER  -