In silico screening of natural compounds to inhibit interaction of human ACE2 receptor and spike protein of SARS-CoV-2 for the prevention of COVID-19

Author(s):  
Priyanka Sharma ◽  
Tanuja Joshi ◽  
Tushar Joshi ◽  
Shalini Mathpal ◽  
Priyanka Maiti ◽  
...  
2020 ◽  
Vol 6 (3) ◽  
pp. 149-153
Author(s):  
Rajdeep Ghosh ◽  
◽  
Satadru Palbag ◽  
Debasish Ghosh ◽  
◽  
...  

The entire human population is under treat of SARS-Cov-2 virus causing life threatening complicacies. Three proteins namely papain-like protease (PLpro), 3C-like protease (3CLpro) and spike protein isolated from the virus have been targeted for formulating the antiviral medicament. Ayurvedic medicinal plants with established antiviral efficacy are great choice to design immediate treatment strategies in this trying time. Here, 9 active molecules from ayurvedic medicinal plant resources were selected, out of which only 6 have screened through ADME analysis and molecular docking was performed with the three viral proteins to understand their antiviral performances in in silico model. Outcome of this study will surely open up a floodgate of thousand new possibilities in exploiting the existing natural herbs in COVID 19 treatments.


2020 ◽  
Author(s):  
Reda Ben Mrid ◽  
Najat Bouchmaa ◽  
Imad Kabach ◽  
Mansour Sobeh ◽  
Abdelmajid Zyad ◽  
...  

Abstract In the present study, we investigated natural compounds contained in Moroccan medicinal plants and that might be used as natural inhibitors of the novel coronavirus, SARS-CoV-2, that causes coronavirus disease 2019 (COVID-19). We first performed a literature search for natural inhibitors of SARS or MERS coronaviruses. We then selected natural compounds that have been biologically tested and confirmed to possess anti-coronavirus activity. Subsequently, we used a molecular docking to determine whether the selected molecules could interact with the virus proteins. The compounds selected from virtual screening were then subjected to an in-silico analysis of absorption, distribution, metabolism and excretion (ADME) properties to select only natural compounds that could be orally bioavailable. Thereafter, a second search has been launched to select Moroccan medicinal plants that contain at least 3 molecules from those natural compounds. As results, among 41 natural inhibitors of SARS or MERS coronaviruses, only 13 have been successfully passed the ADME filtering. These molecules, showed abilities to interact with the novel coronavirus as it was predicted. Using these molecules and based on the data extracted from literature, 29 Moroccan medicinal plants have been found to contain at least 3 of these coronavirus inhibitors. Therefore, the medicinal plants selected in this study might contain direct anti-SARS-CoV-2 compounds.


2021 ◽  
Vol 11 (6) ◽  
pp. 14173-14184

Type 2 diabetes mellitus (T2DM) is characterized by insulin resistance, and it is hitherto incurable. Among different therapeutic modalities, glucose co-transporter (SGLT) inhibitors have gained prominence. In the current study, we have screened natural compounds as potential SGLT inhibitor and compared with conventional gliflozin drugs. We have selected human SGLT 1 and 2 sequences modeled by homology modeling using SWISS-MODEL server, stability analysis was performed in silico. We used CDOCKER to dock the selected gliflozin drugs and natural compounds with SGLT 1 and 2. We further checked adsorption, distribution, metabolism, excretion, and toxicity using ADMETSAR tools and identified Sophoraflavonone G as a potential natural compound with good binding energy and drug-like characteristics. The molecular dynamic simulation revealed sophoraflavonone G binds with SGLT2 and forms a stable complex.


2019 ◽  
Author(s):  
Veeren Chauhan ◽  
Mohamed M Elsutohy ◽  
C Patrick McClure ◽  
Will Irving ◽  
Neil Roddis ◽  
...  

<p>Enteroviruses are a ubiquitous mammalian pathogen that can produce mild to life-threatening disease. Bearing this in mind, we have developed a rapid, accurate and economical point-of-care biosensor that can detect a nucleic acid sequences conserved amongst 96% of all known enteroviruses. The biosensor harnesses the physicochemical properties of gold nanoparticles and aptamers to provide colourimetric, spectroscopic and lateral flow-based identification of an exclusive enteroviral RNA sequence (23 bases), which was identified through in silico screening. Aptamers were designed to demonstrate specific complementarity towards the target enteroviral RNA to produce aggregated gold-aptamer nanoconstructs. Conserved target enteroviral nucleic acid sequence (≥ 1x10<sup>-7</sup> M, ≥1.4×10<sup>-14</sup> g/mL), initiates gold-aptamer-nanoconstructs disaggregation and a signal transduction mechanism, producing a colourimetric and spectroscopic blueshift (544 nm (purple) > 524 nm (red)). Furthermore, lateral-flow-assays that utilise gold-aptamer-nanoconstructs were unaffected by contaminating human genomic DNA, demonstrated rapid detection of conserved target enteroviral nucleic acid sequence (< 60 s) and could be interpreted with a bespoke software and hardware electronic interface. We anticipate our methodology will translate in-silico screening of nucleic acid databases to a tangible enteroviral desktop detector, which could be readily translated to related organisms. This will pave-the-way forward in the clinical evaluation of disease and complement existing strategies at overcoming antimicrobial resistance.</p>


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