Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)

Upreti, Shobha; Prusty, Jyoti Sankar; Pandey, Satish Chandra; Kumar, Awanish; Samant, Mukesh

doi:10.1007/s11030-020-10159-2

Cited by 24 publications

(9 citation statements)

References 34 publications

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“…The topmost binding energy of all the 16 compounds falls between the ranges of − 13.3 kcal/mol to − 6.2 kcal/mol (Table 1 ). A commercial inhibitor of ACE 2, chloroquine phosphate, shows binding energy of − 6.8 kcal/mol with ACE2 [ 29 ]. Taking this data as a reference, we have selected those compounds with binding energy less than − 6.8 kcal/mol with receptor to be considered as better representatives than chloroquine phosphate to inhibit receptor protein.…”

Section: Resultsmentioning

confidence: 99%

Identification of Cyanobacteria-Based Natural Inhibitors Against SARS-CoV-2 Druggable Target ACE2 Using Molecular Docking Study, ADME and Toxicity Analysis

et al. 2022

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In 2019–2020, the novel “severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)” had emerged as the biggest challenge for humanity, causing “coronavirus disease 19 (COVID-19)”. Scientists around the world have been putting continuous efforts to unfold potential inhibitors of SARS-CoV-2. We have performed computational studies that help us to identify cyanobacterial photoprotective compounds as potential inhibitors against SARS-CoV-2 druggable target human angiotensin-converting enzyme (ACE2), which plays a vital role in the attachment and entry of the virus into the cell. Blocking the receptor-binding domain of ACE2 can prevent the access of the virus into the compartment. A molecular docking study was performed between photoprotective compounds mycosporine-like amino acids, scytonemins and ACE2 protein using AutoDock tools. Among sixteen molecularly docked metabolites, seven compounds were selected with binding energy < 6.8 kcal/mol. Afterwards, drug-likeness and toxicity of the top candidate were predicted using Swiss ADME and Pro Tox-II online servers. All top hits show desirable drug-likeness properties, but toxicity pattern analysis discloses the toxic effect of scytonemin and its derivatives, resulting in the elimination from the screening pipeline. Further molecular interaction study of the rest two ligands, mycosporine–glycine–valine and shinorine with ACE2 was performed using PyMol, Biovia Discovery studio and LigPlot+. Lastly biological activity of both the ligands was predicted by using the PASS online server. Combining the docking score and other studied properties, we believe that mycosporine–glycine–valine and shinorine have potential to be potent inhibitors of ACE2 and can be explored further to use against COVID-19.

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Section: Resultsmentioning

confidence: 99%

Identification of Cyanobacteria-Based Natural Inhibitors Against SARS-CoV-2 Druggable Target ACE2 Using Molecular Docking Study, ADME and Toxicity Analysis

et al. 2022

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“…In another molecular docking study conducted by Upreti et al [ 73 ], chloroquine phosphate, a commercial ACE2 inhibitor, exhibited well-established hydrogen bonds with amino acid residues Glu 406, Asp 367, Asp 269, and Phe 274. Peptides LIVTQ and LVYPFP also interacted with the amino acid residue Glu 406 through hydrogen bonds and salt bridge interactions ( Table 1 ; Figure 5 and Figure 6 ).…”

Section: Resultsmentioning

confidence: 99%

“…In this crystal structure, the interaction between the SARS-CoV-2 S protein and cell receptor ACE2 is mediated by a defined receptor-binding domain (RBD; Figure 7 a) [ 121 ]. The binding site cleft of ACE2 ( Figure 7 b) and details of the active site residues ( Figure 7 c) have been previously characterized [ 69 , 70 , 71 , 72 , 73 ] and were used in this work to guide the docking procedure.…”

Section: Methodsmentioning

confidence: 99%

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Whey-Derived Peptides at the Heart of the COVID-19 Pandemic

Chamata

Jackson

Watson

et al. 2021

IJMS

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The renin–angiotensin system (RAS) is a key regulator of blood pressure and hypertension. Angiotensin-converting enzyme 2 (ACE2) and angiotensin-converting enzyme I (ACE) are two main components of the RAS that play a major role in blood pressure homeostasis. The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) uses ACE2 as a receptor to enter cells. Despite some controversies, numerous studies have reported a significant association between the use of ACE inhibitors and reduced risk of COVID-19. In our previous studies, we produced and identified peptide sequences present in whey hydrolysates exhibiting high ACE inhibitory activity. Therefore, the aim of this work is to obtain an improved understanding of the function of these natural peptides as RAS inhibitors and investigate their potential therapeutic role in the COVID-19 pandemic. The molecular interactions between peptides IPP, LIVTQ, IIAE, LVYPFP, and human ACE2 were assessed by employing a molecular docking approach. The results show that natural whey-derived peptides have a dual inhibitory action against both ACE and ACE2. This dual activity distinguishes these ACE inhibitory peptides from synthetic drugs, such as Captopril and Lisinopril which were not shown to inhibit ACE2 activity, and may represent a potential strategy in the treatment of COVID-19.

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“…Emerging prebiotics, such as the phenolic compounds can act as antioxidants, direct enzyme inhibitors and may block the virus-cells interaction (115) . The luteoxanthin and violaxanthin from Urtica dioica (116) , rutin (117) , and neochlorogenic acid from Lianhuaqingwen (an herb product of traditional Chinese medicine) (118) , can be potent ligands/inhibitors of ACE2 to prevent SARS-CoV-2/ACE2 binding. However, this ACE2 inhibitory function by phenolic compounds needs to be .…”

Section: The Role Of Prebiotics In the Immune System And Respiratory Infectionsmentioning

confidence: 99%

Probiotics and prebiotics: potential prevention and therapeutic target for nutritional management of COVID-19?

et al. 2021

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Scientists are working to identify prevention/treatment methods and clinical outcomes of Coronavirus Disease 2019 (COVID-19). Nutritional status and diet have a major impact on the COVID-19 health-disease process, mainly due to the bidirectional interaction between gut-lung axis. Individuals with inadequate nutritional status have a pre-existing imbalance in the gut microbiota and immunity as seen in obesity, diabetes, hypertension, or other chronic diseases. Communication between the gut microbiota and lungs or other organs and systems may trigger worse clinical outcomes in viral respiratory infections. Thus, this review addresses new insights into the use of probiotics and prebiotics as a preventive nutritional strategy in managing respiratory infections such as COVID-19 and highlighting their anti-inflammatory effects against the main signs and symptoms associated with COVID-19. The search for studies was performed through Pubmed, Cochrane Library, Scopus, and Web of Science databases; relevant clinical articles were included. Significant randomized clinical trials suggest that specific probiotics and/or prebiotics reduce diarrhoea, abdominal pain, vomiting, headache, cough, sore throat, fever, and viral infection complications such as acute respiratory distress syndrome. These beneficial effects are linked with modulation of the microbiota, products of microbial metabolism with antiviral activity, and immune regulatory properties of specific probiotics and prebiotics through of Treg cell production and function. There is a need to conduct clinical and pre-clinical trials to assess the effect of consuming these components together with the current therapies in COVID-19.

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Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)

Cited by 24 publications

References 34 publications

Identification of Cyanobacteria-Based Natural Inhibitors Against SARS-CoV-2 Druggable Target ACE2 Using Molecular Docking Study, ADME and Toxicity Analysis

Identification of Cyanobacteria-Based Natural Inhibitors Against SARS-CoV-2 Druggable Target ACE2 Using Molecular Docking Study, ADME and Toxicity Analysis

Whey-Derived Peptides at the Heart of the COVID-19 Pandemic

Probiotics and prebiotics: potential prevention and therapeutic target for nutritional management of COVID-19?

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