scholarly journals Potential Compounds for the Inhibition of TMPRSS2

2020 ◽  
Author(s):  
Muhammad Roomi ◽  
Yaser Khan
Keyword(s):  
In Silico Analysis ◽  
Chemical Compounds ◽  
Vital Role ◽  
Large Sets ◽  
Potential Inhibitors ◽  
Key Residues ◽  
And Control ◽  
Silico Analysis ◽  
High Binding Affinity ◽  
Cell Fusions

<p>The ongoing search to contain and control the spread of COVID-19 disease focuses on discovering drugs or vaccines that can play an essential role in treating this contagious disease. This paper focuses on natural compounds that can play a vital role in the treatment of Covid-19. The study spans over the chemicals that have the potential to bind with the key residues of type II Transmembrane Protease Serine (TMPRSS2). TMPRSS2 can be termed as the catalyst that cleaves the spike glycoproteins of Sars-Cov-2, which causes the replication and spread of virus inside the human body by facilitating virus-cell fusions. Drugs like Camostat Mesylate, Aprotinin, and Rimantadine have been proposed as potential inhibitors of TMPRSS2. After screening large sets of phytochemicals and flavonoids extracted from plants, potential compounds have been tested, and a set of most effective and suitable compounds are chosen for further studies. These selected compounds are further analyzed in terms of binding with key residues as well as high binding affinity with TMPRSS2. The in silico analysis of possible chemical compounds is carried out by using docking, screening analysis, Molecular Dynamics, and Electrostatic Potential Simulations. Chemicals extracted from different plants are comparatively analyzed with drugs like Aprotinin, Camostat Mesylate, and Rimantadine.</p>

scholarly journals Potential Compounds for the Inhibition of TMPRSS2

2020 ◽  
Author(s):  
Muhammad Roomi ◽  
Yaser Khan
Keyword(s):  
In Silico Analysis ◽  
Chemical Compounds ◽  
Vital Role ◽  
Large Sets ◽  
Potential Inhibitors ◽  
Key Residues ◽  
And Control ◽  
Silico Analysis ◽  
High Binding Affinity ◽  
Cell Fusions

<p>The ongoing search to contain and control the spread of COVID-19 disease focuses on discovering drugs or vaccines that can play an essential role in treating this contagious disease. This paper focuses on natural compounds that can play a vital role in the treatment of Covid-19. The study spans over the chemicals that have the potential to bind with the key residues of type II Transmembrane Protease Serine (TMPRSS2). TMPRSS2 can be termed as the catalyst that cleaves the spike glycoproteins of Sars-Cov-2, which causes the replication and spread of virus inside the human body by facilitating virus-cell fusions. Drugs like Camostat Mesylate, Aprotinin, and Rimantadine have been proposed as potential inhibitors of TMPRSS2. After screening large sets of phytochemicals and flavonoids extracted from plants, potential compounds have been tested, and a set of most effective and suitable compounds are chosen for further studies. These selected compounds are further analyzed in terms of binding with key residues as well as high binding affinity with TMPRSS2. The in silico analysis of possible chemical compounds is carried out by using docking, screening analysis, Molecular Dynamics, and Electrostatic Potential Simulations. Chemicals extracted from different plants are comparatively analyzed with drugs like Aprotinin, Camostat Mesylate, and Rimantadine.</p>

In-Silico Analysis to Identify Potential Inhibitors Against the Protein NSP12 of SARS-CoV-2

2021 ◽  
Vol 6 (3) ◽  
pp. 48-60
Author(s):  
Hima Vyshnavi ◽  
Gayathri S. S. ◽  
Shahanas Naisam ◽  
Suvanish Kumar ◽  
Nidhin Sreekumar
Keyword(s):  
In Silico ◽  
Interaction Analysis ◽  
In Silico Analysis ◽  
Drug Efficacy ◽  
Drug Candidate ◽  
In Vivo Analysis ◽  
The Stability ◽  
Potential Inhibitors ◽  
Silico Analysis

In this pandemic condition, a drug candidate which is effective against COVID-19 is very much desired. This study initiates an in silico analysis to screen small molecules such as phytochemicals, drug metabolites, and natural metabolites against Nsp12 (a catalytic unit for RNA transcription and replication). Molecular interaction analysis of 6M71 was carried out against 2,860 ligands using Schrodinger Glide software. After docking analysis, the top 10 molecules (Glide score) were subjected to MD simulation for validating the stability. It resulted in top 10 compounds with high binding affinities with the target molecule NSP 12. Out of these, top 3 compounds including PSID_08_LIG3 (HMDB0133544), PSID_08_LIG4 (HMDB0132898), and PSID_08_LIG9 (HMDB0128199) show better Glide scores, better H-bond interaction, better MMGBSA value and stability on dynamic simulation after analysis of the results. The suggested ligands can be postulated as effective antiviral drugs against COVID-19. Further in vivo analysis is needed for validating the drug efficacy.

scholarly journals In silico analysis of SARS-CoV-2 papain-like protease potential inhibitors

RSC Advances ◽  
2021 ◽  
Vol 11 (61) ◽  
pp. 38616-38631
Author(s):  
Samia A. Elseginy ◽  
Manal M. Anwar
Keyword(s):  
Severe Acute Respiratory Syndrome ◽  
In Silico ◽  
In Silico Analysis ◽  
Potential Inhibitors ◽  
Silico Analysis

The emergent outbreak caused by severe acute respiratory syndrome coronavirus 2 continues spreading and causing huge social and economic disruption.

scholarly journals Identifying amine fragments as potential inhibitors of acetylcholinesterase and butyrylcholinesterase through in silico analysis and validation through in vitro enzyme inhibition analysis

2021 ◽  
Vol 17 (S9) ◽  
Author(s):  
Saravanan Kandasamy ◽  
Chitra Loganathan ◽  
Penislusshiyan Sakayanathan ◽  
Karthikeyan Subramani ◽  
Dinesh Kumar Marimuthu ◽  
...  
Keyword(s):  
Enzyme Inhibition ◽  
In Silico ◽  
In Silico Analysis ◽  
Potential Inhibitors ◽  
Silico Analysis ◽  
Inhibition Analysis

scholarly journals In silico analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection

2020 ◽  
pp. 1-9
Author(s):  
Palaniyandi Umadevi ◽  
Subramanian Manivannan ◽  
Abdulkabeer Muhammed Fayad ◽  
Sreekumar Shelvy
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Potential Inhibitors ◽  
Silico Analysis

scholarly journals A comprehensive examination of ACE-2 receptor and prediction of spike glycoprotein and ACE-2 interaction based on in silico analysis of ACE-2 receptor

2021 ◽  
Author(s):  
Nehir Ozdemir Ozgenturk ◽  
Emre Aktaş
Keyword(s):  
Physical Properties ◽  
Critical Role ◽  
Transmembrane Helix ◽  
In Silico Analysis ◽  
Active Role ◽  
Vital Role ◽  
Surface Glycoprotein ◽  
Bioinformatic Tools ◽  
Essential Resource ◽  
Silico Analysis

ACE-2 receptor plays a vital role not only in the SARS-CoV-induced epidemic but also in some diseases. Studies have been carried out on the interactions of ACE-2- SARS-CoV proteins. However, comprehensive research has not been conducted on ACE2 protein by using bioinformatic tools. The present study especially two places, G104 and L108 points, which are effective in protecting the structure of the ACE-2 protein, play a critical role in the biological functioning of this protein, and play an essential role in determining the chemical-physical properties of this protein, and play a crucial role for ACE-2 protein-SARS CoV surface glycoprotein, were determined. It was also found that the G104 and L108 regions were more prone to possible mutations or deletions than the other ACE-2 protein regions. Moreover, it was determined that all possible mutations or deletions in these regions affect the chemical-physical properties, biological functions, and structure of the ACE-2 protein. Having a negative GRAVY value, one transmembrane helix, a significant molecular weight, a long-estimated half-life as well as most having unstable are results of G104 and L108 points mutations or deletions. Finally, it was determined that LQQNGSSVLS, which belong to the ACE-2 protein, may play an active role in binding the spike protein of SARS-CoV. All possible docking score results were estimated. It is thought that this study will bring a different perspective to ACE-2 _SARS-CoV interaction and other diseases in which ACE-2 plays an important role and will also be an essential resource for studies on ACE-2 protein.

scholarly journals Predictive Pharmacological Activity of Galangal Rhizome (Alpinia galanga (L.) Willd.) Through in Silico Analysis as an Effort to Accelerate The Research of Indonesian Medicinal Plants

el–Hayah ◽  
2020 ◽  
Vol 7 (4) ◽  
pp. 160-166
Author(s):  
Ahmad Shobrun Jamil ◽  
Mujahidin Ahmad
Keyword(s):  
Biological Activity ◽  
In Silico ◽  
In Silico Analysis ◽  
Chemical Compounds ◽  
Scientific Data ◽  
Raw Material ◽  
Cellular Mechanisms ◽  
Alpinia Galanga ◽  
Plant Chemical ◽  
Silico Analysis

Indonesia has high biodiversity, especially plant species. There are many benefits that can be Obtained from various plants that grow in Indonesia, one of which is as a health supplement or medicinal raw material. Fast researches are important in the use of these plants so that bio-based products can be widely accepted. One of the important fast methods in analysing the benefits of plant chemical compounds is the in-silico prediction utilizing metadata spread over various pages providing scientific data about plants, their chemical compound content and biological activity. This study was focused on predictively observing the biological activity of the compounds in the rhizome of Alpinia galanga. The research method is by analysing metadata from various sources. Data on the content of chemical compounds can be accessed through the page https://phytochem.nal.usda.gov/, classification of metabolite compounds contained in plants using http://classyfire.wishartlab.com/, prediction of absorption, distribution, metabolism and excretion (ADME) uses http://www.swissadme.ch/, to determine the relationship between plant compounds and body proteins, http://www.swisstargetprediction.ch/ and prediction of cellular mechanisms seen through https://string-db.org. Based on in silico analysis by utilizing some of the above software, it can be seen that the rhizome of the Alpinia galangal plant has 80 active compounds, 47 have high bioavailability and 9 compounds with tight cell proteins. Based on in silico exploration, it is also known that A. galangal has potential as an antioxidant, antimicrobial, anti-cancer and various other pharmacological activities

Sign in / Sign up

Export Citation Format

Share Document