scholarly journals The dolabellane diterpenes as potential inhibitors of the SARS-CoV-2 main protease: molecular insight of the inhibitory mechanism through computational studies

RSC Advances ◽  
2021 ◽  
Vol 11 (62) ◽  
pp. 39455-39466
Author(s):  
Nanik Siti Aminah ◽  
Muhammad Ikhlas Abdjan ◽  
Andika Pramudya Wardana ◽  
Alfinda Novi Kristanti ◽  
Imam Siswanto ◽  
...  
Keyword(s):  
In Silico ◽  
Computational Studies ◽  
Inhibitory Mechanism ◽  
Main Protease ◽  
Potential Inhibitors

An investigation on dolabellane derivatives to understand their potential in inhibiting the SARS-CoV-2 main protease (3CLpro) using an in silico approach.

scholarly journals In silico investigation of potential inhibitors to main protease and spike protein of SARS-CoV-2 in propolis

2021 ◽  
pp. 100969
Author(s):  
Azza H. Harisna ◽  
Rizky Nurdiansyah ◽  
Putri H. Syaifie ◽  
Dwi W. Nugroho ◽  
Kurniawan E. Saputro ◽  
...  
Keyword(s):  
In Silico ◽  
Spike Protein ◽  
Main Protease ◽  
Potential Inhibitors

scholarly journals An Integrative in Silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease

2021 ◽  
Author(s):  
Nemanja Djokovic ◽  
Dusan Ruzic ◽  
Teodora Djikic ◽  
Sandra Cvijic ◽  
Jelisaveta Ignjatovic ◽  
...  
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Main Protease ◽  
Potential Inhibitors

scholarly journals Rutin: A Potential Antiviral for Repurposing as a SARS-CoV-2 Main Protease (Mpro) Inhibitor

2021 ◽  
Vol 16 (4) ◽  
pp. 1934578X2199172
Author(s):  
Pawan K. Agrawal ◽  
Chandan Agrawal ◽  
Gerald Blunden
Keyword(s):  
Binding Affinity ◽  
Secondary Metabolite ◽  
In Silico ◽  
Computational Studies ◽  
Main Protease ◽  
Bioactive Secondary Metabolite

Various computational studies, including in silico ones, have identified several existing compounds that could serve as effective inhibitors of the SARS-CoV-2 main protease (Mpro), and thus preventing replication of the virus. Among these, rutin has been identified as a potential hit, having prominent binding affinity to the virus. Moreover, its presence in several traditional antiviral medicines prescribed in China to infected patients with mild to moderate symptoms of COVID-19 justify its promise as a repurposed bioactive secondary metabolite against SARS-CoV-2.

scholarly journals Aminoglycosides as potential inhibitors of SARS-CoV-2 main protease: an in silico drug repurposing study on FDA-approved antiviral and anti-infection agents

2021 ◽  
Vol 14 (5) ◽  
pp. 611-619
Author(s):  
Mohammad Z. Ahmed ◽  
Qamar Zia ◽  
Anzarul Haque ◽  
Ali S. Alqahtani ◽  
Omar M. Almarfadi ◽  
...  
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Main Protease ◽  
Potential Inhibitors

scholarly journals Repurposing of Anthelmintic Drugs against SARS-CoV-2 (Mpro and RdRp): Novel Disease, Older Therapeutics

2020 ◽  
Vol 10 (2) ◽  
pp. 2331-2338
Keyword(s):  
Antiviral Activity ◽  
Protease Inhibitor ◽  
In Silico ◽  
Rna Polymerases ◽  
The Novel ◽  
Inhibitor Activity ◽  
Main Protease ◽  
Promising Target ◽  
Potential Inhibitors ◽  
Anthelmintic Drugs

Since late December 2019, the entire nations are facing the novel enemy of COVID-19, which has imposed a tremendous burden on the researchers across the globe to develop a treatment for it. Recognition of main protease and RNA dependent RNA polymerases as a promising target of SARS-CoV-2 encouraged us to repurpose some older antihelmintic drugs against COVID-19. In this constructive research, we have investigated anthelmintic drugs' antiviral activity, including ivermectin, doramectin, and selamectin, for their antiviral potential against SARS-CoV-2 by employing in silico tools. The selected drugs, including ivermectin, doramectin, and selamectin, were encountered as potential inhibitors of SARS-CoV-2 RNA-dependent RNA polymerases with an affinity of -9.2, -10.0, and -10.2 kcal/mol. They were found to exhibit main protease inhibitor activity with an affinity of -8.3, -8.7, and -9.0, respectively. Thus, using the repurposing approach in conjugation within silico tools, we have proposed ivermectin, doramectin, and selamectin as potential antivirals against SARS-CoV-2.

scholarly journals Computational Studies Towards Identification of Lead Herbal Compounds of Medicinal Importance for Development of Nutraceutical Against COVID-19

2020 ◽  
Author(s):  
Amit Kumar Srivastav ◽  
Sanjeev Kumar Gupta ◽  
Umesh Kumar
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Md Simulation ◽  
Low Cost ◽  
Computational Studies ◽  
Ramachandran Plot ◽  
Lead Compounds ◽  
Cryo Electron Microscopy ◽  
Main Protease ◽  
In Silico Study

In the present study, we have performed the in-silico study of SARS-CoV-2 structure with different herbal compounds of medicinal importance. We selected four <a>viral key proteins of SARS-CoV-2 </a>structure i.e ACE-2 Receptor, Main Protease (Mpro), APO Form, Cryo- electron microscopy structure for the Molecular docking followed by the molecular dynamic simulation. Using this simple in silico approach based on the molecular docking and <a>MD simulation </a>of protein and phytochemicals, we have identified potential lead candidates for the development of low cost nutraceuticals, which can be used against SARS-CoV-2 virus. Our analysis suggested that phytochemicals obtained from <i>Phyllanthus emblica</i> and <i>Azadirachta indica</i> have the highest potential to bind with ACE2 receptor or main protease of SARS-CoV-2, inhibiting the protease enzymatic activity. The lead compounds of herbal origin were docked and simulated on viral key proteins of SARS-CoV-2 structure to evaluate the binding affinity of these phytochemicals along with the type of interaction and its stability in terms of <a>RMSD</a> and <a>Ramachandran plot</a>. Further, these results were also verified by drug likeness properties by using SwissADME software. Overall, our results suggest that out of 14 herbal compounds, Nimbolide and Withaferin-A has great potential to be developed as low-cost nutraceuticals against SARS-CoV-2 virus, which is the need of hour.

scholarly journals Natural compounds as potential inhibitors of novel coronavirus (COVID-19) main protease: An in silico study

2020 ◽  
Author(s):  
Amaresh Mishra ◽  
Yamini Pathak ◽  
Vishwas Tripathi
Keyword(s):  
In Silico ◽  
Structural Diversity ◽  
Natural Compounds ◽  
Binding Energies ◽  
Maslinic Acid ◽  
Main Protease ◽  
In Silico Studies ◽  
Gallocatechin Gallate ◽  
Novel Coronavirus ◽  
Potential Inhibitors

Abstract COVID-19 pandemic, a novel coronavirus disease is caused by severe acute respiratory syndrome corona virus, SARS-CoV-2. It was first reported in Wuhan, China and has now expanded to more than 190 countries across the world. Till date, there is no specific medication available to prevent or target SARS CoV-2 infection. Very recently, the crystal structure of COVID- 19 main protease (Mpro) was revealed by Liu et al. (2020). SARS-CoV-2 main protease (Mpro) is a key enzyme that plays a crucial role in viral replication and transcription. Thus, Mpro could be a promising target to inhibit SARS-CoV-2 infection. Natural compounds due to their structural diversity and safety are considered as an excellent source of antiviral drugs. In this study, we selected Herbacetin, Rhoifolin, Pectolinarin, Apigenin, Luteolin, Amentoflavone, Daidzein, Puerarin, Epigallocatechin, Gallocatechin gallate, Resveratrol, Maslinic acid, Piperine and Ganomycin B to target the SARS-CoV-2 main protease (Mpro) using in silico tools. These compounds were examined based on ADME, drug likeness, docking studies, MD simulations using CABS-flex 2.0, and prediction of major toxicity parameters (hepatotoxicity & cytotoxicity) to check the safety aspects of the selected compounds. We also investigated the similarity of these compounds, if any, with FDA approved drugs using Swiss similarity. The docking results were found in the order of Amentoflavone (-9.13 kcal/mol), Ritonavir (-8.52 kcal/mol), Lopinavir (-8.5 kcal/mol), Puerarin (-7.97 kcal/mol), Maslinic acid (-7.97 kcal/mol), Piperine (-7.65 kcal/mol), Gallocatechin gallate (-7.59 kcal/mol), Luteolin (-7.58 kcal/mol), Apigenin (-7.42 kcal/mol), Resveratrol (-7.41 kcal/mol), Herbacetin (-7.4 kcal/mol), Daidzein (-7.32 kcal/mol), Rhoifolin (-6.71 kcal/mol), Ganomycin B (-6.46 kcal/mol), Epigallocatechin (-6.13 kcal/mol), and Pectolinarin (-5.88 kcal/mol). Among these selected natural compounds, Amentoflavone and Puerarin were the two top leads which showed the lowest binding energies. Interestingly, Amentoflavone showed highest binding affinity among all the selected compounds. Our promising findings based on in-silico studies warrants further clinical trial in order to use these compounds as potential inhibitors of SARS-CoV-2 protease.

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