&lt;strong&gt;Computational Screening for Potential Drug Candidates Against SARS-CoV-2 Main Protease&lt;/strong&gt;

Andrade, Bruno Silva; Ghosh, Preetam; Barh, Debmalya; Tiwari, Sandeep; Silva, Raner José Santana; Soares, Wagner Rodrigues de Assis; Melo, Tarcísio Silva; Freitas, Andria dos Santos; González-Grande, Patrícia; Palmeira, Lucas Sousa; Alcântara, Luiz Carlos Júnior; Giovanetti, Marta; Goés-Neto, Aristóteles; Azevedo, Vasco

doi:10.20944/preprints202004.0003.v2

Cited by 2 publications

(1 citation statement)

References 48 publications

(69 reference statements)

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“…The co-ordinates of N3 binding site on SARS-CoV-2 M pro were determined using UCSF Chimera (version 1.14), Biovia Discovery Studio 2020 and also according to previous studies with the crystallographic structure of SARS-CoV-2 M pro [9,13,18,31]. The determined amino acids (THR190, GLU166, GLN189, GLY143, HIS163, HIS164, CYS145 and PHE140) in the active site were used to analyse the grid box for evaluation of docking results.…”

Section: Determination Of Active Sitesmentioning

confidence: 99%

Discovery of Fungal Metabolites Bergenin, Quercitrin and Dihydroartemisinin as Potential Inhibitors Against Main Protease of SARS-CoV-2

Patel

Vanzara²,

Patel³

et al. 2020

Preprint

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Emergence of severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) infection has given rise to COVID-19 pandemic, that is wreaking havoc worldwide. Therefore, there is an urgent need to find out novel drugs to combat SARS-CoV-2 infection. In this backdrop, the present study was aimed to assess potent bioactive compounds from different fungi as potential inhibitors of SARS-CoV-2 main protease (Mpro) using an in-silico analysis. Nearly 118 bioactive compounds were extracted from Dictyophora indusiata, Geassstrum triplex and Cyathus stercoreus and identified using HR LC/MS analysis. Of which, only bergenin (D. indusiata), quercitrin (G. triplex) and dihydroartemisinin (C. stercoreus) were selected based on their medicinal uses, binding score and active site covered. The 6LU7, a protein crystallographic structure of SARS-CoV-2 Mpro, was docked with bergenin, quercitrin and dihydroartemisinin using Autodock 4.2 and the binding energies obtained were -7.86, -10.29 and -7.20 kcal/mol, respectively. Bergenin, quercitrin and dihydroartemisinin formed hydrogen bond, electrostatic interactions and hydrophobic interactions with foremost active site amino acids THR190, GLU166, GLN189, GLY143, HIS163, HIS164, CYS145 and PHE140. Present investigation suggests that these three drugs may be used as alternative inhibitors against SARS-CoV-2 Mpro. However, further research is necessary to assess in vitro potential of these drugs. To the best of our knowledge, present investigation reported these three bioactive compounds of fungal origin for the first time.

show abstract

Section: Determination Of Active Sitesmentioning

confidence: 99%

Discovery of Fungal Metabolites Bergenin, Quercitrin and Dihydroartemisinin as Potential Inhibitors Against Main Protease of SARS-CoV-2

Patel

Vanzara²,

Patel³

et al. 2020

Preprint

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Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants

Iheagwam

Rotimi

2020

Scientifica

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The COVID-19 pandemic, which started in Wuhan, China, has spread rapidly over the world with no known antiviral therapy or vaccine. Interestingly, traditional Chinese medicine helped in flattening the pandemic curve in China. In this study, molecules from African medicinal plants were analysed as potential candidates against multiple SARS-CoV-2 therapeutic targets. Sixty-five molecules from the ZINC database subset (AfroDb Natural Products) were virtually screened with some reported repurposed therapeutics against six SARS-CoV-2 and two human targets. Molecular docking, druglikeness, absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the best hits were further simulated. Of the 65 compounds, only three, namely, 3-galloylcatechin, proanthocyanidin B1, and luteolin 7-galactoside found in almond (Terminalia catappa), grape (Vitis vinifera), and common verbena (Verbena officinalis), were able to bind to all eight targets better than the reported repurposed drugs. The findings suggest these molecules may play a role as therapeutic leads in tackling this pandemic due to their multitarget activity.

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<strong>Computational Screening for Potential Drug Candidates Against SARS-CoV-2 Main Protease</strong>

Cited by 2 publications

References 48 publications

Discovery of Fungal Metabolites Bergenin, Quercitrin and Dihydroartemisinin as Potential Inhibitors Against Main Protease of SARS-CoV-2

Discovery of Fungal Metabolites Bergenin, Quercitrin and Dihydroartemisinin as Potential Inhibitors Against Main Protease of SARS-CoV-2

Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants

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