scholarly journals COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2

2021 ◽  
pp. 130897
Author(s):  
Mehdi Oubahmane ◽  
Ismail Hdoufane ◽  
Imane Bjij ◽  
Carola Jerves ◽  
Didier Villemin ◽  
...  
Keyword(s):  
In Silico ◽  
Main Protease ◽  
In Silico Identification

scholarly journals Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification

2021 ◽  
Vol 72 (2) ◽  
pp. 159-169
Author(s):  
OLUWAKEMI EBENEZER ◽  
MICHAEL SHAPI
Keyword(s):  
Medicinal Plants ◽  
Binding Affinity ◽  
In Silico ◽  
Complex Analysis ◽  
Docking Studies ◽  
Lipinski’S Rule ◽  
Main Protease ◽  
Pharmacokinetic Properties ◽  
Lipinski’S Rule Of Five ◽  
In Silico Identification

Abstract Some compounds reported as active against SARS CoV were selected, and docking studies were performed using the main protease of SARS CoV-2 as the receptor. The docked complex analysis shows that the ligands selectively bind with the target residues and binding affinity of amentoflavone (–10.1 kcal mol–1), isotheaflavin-3’-gallate (–9.8 kcal mol–1), tomentin A and D (–8.0 and –8.8 kcal mol–1), theaflavin-3,3’-digallate (–8.6 kcal mol–1), papyriflavonol A (–8.4 kcal mol–1), iguesterin (–8.0 kcal mol–1) and savinin (–8.3 kcal mol–1) were ranked above the binding affinity of the reference, co-crystal ligand, ML188, a furan-2-carboxamide-based compound. To pinpoint the drug-like compound among the top-ranked compounds, the Lipinski’s rule of five and pharmacokinetic properties of all the selected compounds were evaluated. The results detailed that savinin exhibits high gastrointestinal absorption and can penetrate through the blood-brain barrier. Also, modifying these natural scaffolds with excellent binding affinity may lead to discovering of anti-SARS CoV agents with promising safety profiles.

scholarly journals In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2

2020 ◽  
pp. 1-15 ◽  
Author(s):  
D. S. N. B. K. Prasanth ◽  
Manikanta Murahari ◽  
Vivek Chandramohan ◽  
Siva Prasad Panda ◽  
Lakshmana Rao Atmakuri ◽  
...  
Keyword(s):  
In Silico ◽  
Spike Glycoprotein ◽  
Main Protease ◽  
In Silico Identification ◽  
Potential Inhibitors

scholarly journals In Silico Identification and Validation of Organic Triazole Based Ligands as Potential Inhibitory Drug Compounds of SARS-CoV-2 Main Protease

Molecules ◽  
2021 ◽  
Vol 26 (20) ◽  
pp. 6199
Author(s):  
Vishma Pratap Sur ◽  
Madhab Kumar Sen ◽  
Katerina Komrskova
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Pharmacokinetic Parameters ◽  
Drug Molecules ◽  
Main Protease ◽  
Ready Availability ◽  
In Silico Identification ◽  
Inhibitory Drug ◽  
High Binding Affinity

The SARS-CoV-2 virus is highly contagious to humans and has caused a pandemic of global proportions. Despite worldwide research efforts, efficient targeted therapies against the virus are still lacking. With the ready availability of the macromolecular structures of coronavirus and its known variants, the search for anti-SARS-CoV-2 therapeutics through in silico analysis has become a highly promising field of research. In this study, we investigate the inhibiting potentialities of triazole-based compounds against the SARS-CoV-2 main protease (Mpro). The SARS-CoV-2 main protease (Mpro) is known to play a prominent role in the processing of polyproteins that are translated from the viral RNA. Compounds were pre-screened from 171 candidates (collected from the DrugBank database). The results showed that four candidates (Bemcentinib, Bisoctrizole, PYIITM, and NIPFC) had high binding affinity values and had the potential to interrupt the main protease (Mpro) activities of the SARS-CoV-2 virus. The pharmacokinetic parameters of these candidates were assessed and through molecular dynamic (MD) simulation their stability, interaction, and conformation were analyzed. In summary, this study identified the most suitable compounds for targeting Mpro, and we recommend using these compounds as potential drug molecules against SARS-CoV-2 after follow up studies.

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

2020 ◽  
Author(s):  
Sekiou Omar ◽  
Ismail Bouziane ◽  
Zihad Bouslama ◽  
Abdelhak Djemel
Keyword(s):  
Prescription Drugs ◽  
Active Site ◽  
In Silico ◽  
Herbal Remedies ◽  
Drug Candidate ◽  
Autodock Vina ◽  
Angiotensin Converting Enzyme 2 ◽  
Main Protease ◽  
In Silico Identification ◽  
Novel Drug

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.<br>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.<br>

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