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In-silico identification of potent inhibitors of COVID-19 main protease (Mpro) and Angiotensin converting enzyme 2 (ACE2) from natural products.pdf (4.1 MB)

In-Silico Identification of Potent Inhibitors of COVID-19 Main Protease (Mpro) and Angiotensin Converting Enzyme 2 (ACE2) from Natural Products: Quercetin, Hispidulin, and Cirsimaritin Exhibited Better Potential Inhibition than Hydroxy-Chloroquine Against COVID-19 Main Protease Active Site and ACE2

submitted on 23.04.2020, 16:17 and posted on 24.04.2020, 13:13 by Sekiou Omar, Ismail Bouziane, Zihad Bouslama, Abdelhak Djemel
COVID-19 is rapidly spreading and there are currently no specific clinical treatments available. The absence of an immediate available vaccine against SARS-CoV-2 made it hard for health professionals to tackle the problem. Thus, the need of ready to use prescription drugs or herbal remedies is urgent. SARS-CoV-2 main protease (Mpro) and Angiotensin Converting Enzyme2 (ACE2) protein structure are made available to facilitate finding solutions to the present problem. In this brief research, we compare the efficacy of some natural compounds against COVID-19 Mpro and ACE2 to that of Hydroxy-Chloroquine in silico.
Molecular docking investigations were carried out using AutoDock. Virtual screening was performed using AutoDock Vina and the best ligand / protein mode was identified based on the binding energy. Amino Acids residues of ligands interactions were identified using PyMOL. According to present research results, Quercetin, Hispidulin, Cirsimaritin, Sulfasalazine, Artemisin and Curcumin exhibited better potential inhibition than Hydroxy-Chloroquine against COVID-19 main protease active site and ACE2. Our provided docking data of these compounds may help pave a way for further advanced research to the synthesis of novel drug candidate for COVID-19.


General Directorate of Scientific Research and Technological Development-Algeria via the Environmental Research Center (C.R.E), Campus, Sidi Amar, Annaba 23001; Algeria


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Environmental Research Center (C.R.E), Campus, Sidi Amar, Annaba 23001; Algeria



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Declaration of Conflict of Interest

The authors report no conflict of interest.