scholarly journals Understanding the role of galectin inhibitors as potential candidates for SARS-CoV-2 spike protein: in silico studies

RSC Advances ◽  
2020 ◽  
Vol 10 (50) ◽  
pp. 29873-29884 ◽  
Author(s):  
Aaftaab Sethi ◽  
Swetha Sanam ◽  
Sharon Munagalasetty ◽  
Sivaraman Jayanthi ◽  
Mallika Alvala
Keyword(s):  
In Silico ◽  
Spike Protein ◽  
In Silico Studies ◽  
Galectin 3

Galectin 3 have the potential to inhibit the SARS-CoV-2 spike protein. We validated the studies by docking, MD and MM/GBSA calculations.

scholarly journals In-silico Studies of Antimalarial-agent Artemisinin and Derivatives Portray More Potent Binding to Lys353 and Lys31-Binding Hotspots of SARS-CoV-2 Spike Protein than Hydroxychloroquine: Potential Repurposing of Artenimol for COVID-19.

2020 ◽  
Author(s):  
Moussa SEHAILIA ◽  
Smain chemat
Keyword(s):  
Clinical Trials ◽  
In Silico ◽  
Spike Protein ◽  
Antimalarial Agent ◽  
In Silico Studies ◽  
Better Than

<p>The role of hydroxychloroquine to prevent hACE2 from interacting with SARS-CoV-2 Spike protein is unveiled. Artemisinin & derived compounds entangle better than hydroxychloroquine into Lys353 and Lys31 binding hotspots of the virus Spike protein, therefore preventing infection occurs. Since these molecules are effective antivirals with excellent safety track records, their potential repurposing is recommended for clinical trials of COVID-19 patients.</p>

scholarly journals In-silico Studies of Antimalarial-agent Artemisinin and Derivatives Portray More Potent Binding to Lys353 and Lys31-Binding Hotspots of SARS-CoV-2 Spike Protein than Hydroxychloroquine: Potential Repurposing of Artenimol for COVID-19.

2020 ◽  
Author(s):  
Moussa SEHAILIA ◽  
Smain chemat
Keyword(s):  
Clinical Trials ◽  
In Silico ◽  
Spike Protein ◽  
Antimalarial Agent ◽  
In Silico Studies ◽  
Better Than

<p>The role of hydroxychloroquine to prevent hACE2 from interacting with SARS-CoV-2 Spike protein is unveiled. Artemisinin & derived compounds entangle better than hydroxychloroquine into Lys353 and Lys31 binding hotspots of the virus Spike protein, therefore preventing infection occurs. Since these molecules are effective antivirals with excellent safety track records, their potential repurposing is recommended for clinical trials of COVID-19 patients.</p>

scholarly journals Andrographis paniculata (Burm. F.) Wall. Ex Nees, Andrographolide, and Andrographolide Analogues as SARS-CoV-2 Antivirals? A Rapid Review

2021 ◽  
Vol 16 (5) ◽  
pp. 1934578X2110166
Author(s):  
Xin Yi Lim ◽  
Janice Sue Wen Chan ◽  
Terence Yew Chin Tan ◽  
Bee Ping Teh ◽  
Mohd Ridzuan Mohd Abd Razak ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
In Silico ◽  
Rna Binding ◽  
Symptomatic Relief ◽  
Andrographis Paniculata ◽  
Spike Protein ◽  
Rapid Review ◽  
In Silico Studies

Drug repurposing is commonly employed in the search for potential therapeutic agents. Andrographis paniculata, a medicinal plant commonly used for symptomatic relief of the common cold, and its phytoconstituent andrographolide, have been repeatedly identified as potential antivirals against SARS-CoV-2. In light of new evidence emerging since the onset of the COVID-19 pandemic, this rapid review was conducted to identify and evaluate the current SARS-CoV-2 antiviral evidence for A. paniculata, andrographolide, and andrographolide analogs. A systematic search and screen strategy of electronic databases and gray literature was undertaken to identify relevant primary articles. One target-based in vitro study reported the 3CLpro inhibitory activity of andrographolide as being no better than disulfiram. Another Vero cell-based study reported potential SARS-CoV-2 inhibitory activity for both andrographolide and A. paniculata extract. Eleven in silico studies predicted the binding of andrographolide and its analogs to several key antiviral targets of SARS-CoV-2 including the spike protein-ACE-2 receptor complex, spike protein, ACE-2 receptor, RdRp, 3CLpro, PLpro, and N-protein RNA-binding domain. In conclusion, in silico and in vitro studies collectively suggest multi-pathway targeting SARS-CoV-2 antiviral properties of andrographolide and its analogs, but in vivo data are needed to support these predictions.

scholarly journals Arthropod Ectoparasites Have Potential to Bind SARS-CoV-2 via ACE

Viruses ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 708
Author(s):  
Su Datt Lam ◽  
Paul Ashford ◽  
Sandra Díaz-Sánchez ◽  
Margarita Villar ◽  
Christian Gortázar ◽  
...  
Keyword(s):  
Binding Energy ◽  
In Silico ◽  
Protein Sequences ◽  
3D Models ◽  
Spike Protein ◽  
Complex Stability ◽  
Water Flea ◽  
Cat Flea ◽  
Binding Energy Calculations

Coronavirus-like organisms have been previously identified in Arthropod ectoparasites (such as ticks and unfed cat flea). Yet, the question regarding the possible role of these arthropods as SARS-CoV-2 passive/biological transmission vectors is still poorly explored. In this study, we performed in silico structural and binding energy calculations to assess the risks associated with possible ectoparasite transmission. We found sufficient similarity between ectoparasite ACE and human ACE2 protein sequences to build good quality 3D-models of the SARS-CoV-2 Spike:ACE complex to assess the impacts of ectoparasite mutations on complex stability. For several species (e.g., water flea, deer tick, body louse), our analyses showed no significant destabilisation of the SARS-CoV-2 Spike:ACE complex, suggesting these species would bind the viral Spike protein. Our structural analyses also provide structural rationale for interactions between the viral Spike and the ectoparasite ACE proteins. Although we do not have experimental evidence of infection in these ectoparasites, the predicted stability of the complex suggests this is possible, raising concerns of a possible role in passive transmission of the virus to their human hosts.

scholarly journals In Silico Studies in Probing the Role of Kinetic and Structural Effects of Different Drugs for the Reactivation of Tabun-Inhibited AChE

PLoS ONE ◽  
2013 ◽  
Vol 8 (12) ◽  
pp. e79591 ◽  
Author(s):  
Rabindranath Lo ◽  
Nellore Bhanu Chandar ◽  
Manoj K. Kesharwani ◽  
Aastha Jain ◽  
Bishwajit Ganguly
Keyword(s):  
In Silico ◽  
Structural Effects ◽  
In Silico Studies

scholarly journals Compounds of Citrus medica and Zingiber officinale for COVID-19 inhibition: in silico evidence for cues from Ayurveda

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
M. Haridas ◽  
Vijith Sasidhar ◽  
Prajeesh Nath ◽  
J. Abhithaj ◽  
A. Sabu ◽  
...  
Keyword(s):  
In Silico ◽  
Active Sites ◽  
Protein S ◽  
Zingiber Officinale ◽  
Nasal Carriage ◽  
Docking Studies ◽  
Spike Protein ◽  
Viral Shedding ◽  
In Silico Studies ◽  
Citrus Medica

Abstract Background The nasal carriage of SARS-CoV-2 has been reported as the key factor transmitting COVID-19. Interventions that can reduce viral shedding from the nasopharynx could potentially mitigate the severity of the disease and its contagiousness. Herbal formulation of Citrus medica and Zingiber officinale is recommended in an Ayurvedic text as a nasal rinse in the management of contagious fevers. These herbs are also indicated in the management of respiratory illnesses and have been attributed with activity against pathogenic organisms in other texts. Molecular docking studies of the phytocompounds of C. medica and Z. officinale were done to find out whether these compounds could inhibit the receptor binding of SARS-CoV-2 spike protein (S protein) as well as the angiotensin-converting enzyme 2 (ACE-2), as evidenced from their docking into binding/active sites. Results The proteins of SARS-CoV-2, essential for its entry into human cells and highly expressed in the goblet and ciliated cells of nasal epithelium, play a significant role in contagiousness of the virus. Docking studies indicated that the specific compounds present in C. medica and Z. officinale have significant affinity in silico to spike protein of virus and ACE-2 receptor in the host. Conclusion In silico studies suggest that the phytochemical compounds in C. medica and Z. officinale may have good potential in reducing viral load and shedding of SARS-CoV-2 in the nasal passages. Further studies are recommended to test its efficacy in humans for mitigating the transmission of COVID-19.

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