Visual Distribution of Information Entropy on SARS-CoV-2 Spike Protein

2021 ◽  
Vol 11 (01) ◽  
pp. 12-19
Author(s):  
可 吴
Keyword(s):  
Information Entropy ◽  
Spike Protein

scholarly journals Entropy based analysis of SARS-CoV-2 spread in India using informative subtype markers

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Piyush Mathur ◽  
Pratik Goyal ◽  
Garima Verma ◽  
Pankaj Yadav
Keyword(s):  
Geographic Distribution ◽  
Information Entropy ◽  
Temporal Dynamics ◽  
European Countries ◽  
Spike Protein ◽  
New Delhi ◽  
Genome Sequences ◽  
Rgd Motif ◽  
Global Initiative

AbstractIndia became one of the most COVID-19 affected countries with more than 4 million infected cases and 71,000 deaths by September 2020. We studied the temporal dynamics and geographic distribution of SARS-CoV-2 subtypes in India. Moreover, we analysed the RGD motif and D614G mutation in the spike protein of SARS-CoV-2. We used a previously proposed viral subtyping method based upon informative subtype markers (ISMs). The ISMs were identified on the basis of information entropy using 94,515 genome sequences of SARS-CoV-2 available publicly at the Global Initiative on Sharing All Influenza Data (GISAID). We identified 11 distinct positions in the SARS-CoV-2 genomes for defining ISMs resulting in 798 unique ISMs. The most abundant ISM in India was transferred from European countries. In contrast, the second most abundant ISM in India was found to be transferred via Australia. Moreover, the eastern regions in India were infected by the ISM most abundant in China due to geographical linkage. Our analysis confirmed higher rates of new cases in the countries abundant with S-G614 strain compared to countries with abundant S-D614 strain. In India, overall S-G614 was most prevalent compared to S-D614, except a few regions including New Delhi, Bihar, and Rajasthan.

scholarly journals Entropy Based Analysis of SARS-CoV-2 Spread in India using Informative Subtype Markers

2021 ◽  
Author(s):  
Piyush Mathur ◽  
Pratik Goyal ◽  
Garima Verma ◽  
Pankaj Yadav
Keyword(s):  
Geographic Distribution ◽  
Information Entropy ◽  
Temporal Dynamics ◽  
European Countries ◽  
Spike Protein ◽  
New Delhi ◽  
Genome Sequences ◽  
Rgd Motif ◽  
Global Initiative

Abstract India became one of the most COVID-19 affected countries with more than 4 million infected cases and 71,000 deaths by September 2020. We studied the temporal dynamics and geographic distribution of SARS-CoV-2 subtypes in India. Moreover, we analysed the RGD motif and D614G mutation in the spike protein of SARS-CoV-2. We used a previously proposed viral subtyping method based upon informative subtype markeIndirs (ISMs). The ISMs were identified on the basis of information entropy using 94,515 genome sequences of SARS-CoV-2 available publicly at the Global Initiative on Sharing All Influenza Data (GISAID). We identified 11 distinct positions in the SARS-CoV-2 genomes for defining ISMs resulting in 768 unique ISMs. The most abundant ISM in India was transferred from European countries. In contrast, the second most abundant ISM in India was found to be transferred via Australia. Moreover, the eastern regions in India were infected by the ISM most abundant in China due to geographical linkage. Our analysis confirmed higher rates of new cases in the countries abundant with S-G614 strain compared to countries with abundant S-D614 strain. In India, overall S-G614 was most prevalent compared to S-D614, except a few regions including New Delhi, Bihar, and Rajasthan.

Thermodynamics of the interaction between the spike protein of severe acute respiratory syndrome- coronavirus-2 and the receptor of human angiotensin converting enzyme 2. Effects of possible ligands

2020 ◽  
Author(s):  
Cristina Garcia-Iriepa ◽  
Cecilia Hognon ◽  
Antonio Francés-Monerris ◽  
Isabel Iriepa ◽  
Tom Miclot ◽  
...  
Keyword(s):  
Angiotensin Converting Enzyme ◽  
Molecular Mechanisms ◽  
Molecular Design ◽  
Binding Free Energy ◽  
Transmembrane Protein ◽  
Spike Protein ◽  
Converting Enzyme ◽  
Angiotensin Converting Enzyme 2 ◽  
Rational Molecular Design ◽  
Rational Evaluation

<div><p>Since the end of 2019, the coronavirus SARS-CoV-2 has caused more than 180,000 deaths all over the world, still lacking a medical treatment despite the concerns of the whole scientific community. Human Angiotensin-Converting Enzyme 2 (ACE2) was recently recognized as the transmembrane protein serving as SARS-CoV-2 entry point into cells, thus constituting the first biomolecular event leading to COVID-19 disease. Here, by means of a state-of-the-art computational approach, we propose a rational evaluation of the molecular mechanisms behind the formation of the complex and of the effects of possible ligands. Moreover, binding free energy between ACE2 and the active Receptor Binding Domain (RBD) of the SARS-CoV-2 spike protein is evaluated quantitatively, assessing the molecular mechanisms at the basis of the recognition and the ligand-induced decreased affinity. These results boost the knowledge on the molecular grounds of the SARS-CoV-2 infection and allow to suggest rationales useful for the subsequent rational molecular design to treat severe COVID-19 cases.</p></div>

Sitagliptin: a potential drug for the treatment of SARS-CoV-2?

2020 ◽  
Author(s):  
Sanaa Bardaweel
Keyword(s):  
Clinical Trials ◽  
Drug Discovery ◽  
Antimalarial Drug ◽  
Drug Repurposing ◽  
Spike Protein ◽  
Diabetic Patients ◽  
Potential Drug ◽  
Chemokine Production ◽  
Drug Discovery And Development ◽  
Sequence Identity

Recently, an outbreak of fatal coronavirus, SARS-CoV-2, has emerged from China and is rapidly spreading worldwide. As the coronavirus pandemic rages, drug discovery and development become even more challenging. Drug repurposing of the antimalarial drug chloroquine and its hydroxylated form had demonstrated apparent effectiveness in the treatment of COVID-19 associated pneumonia in clinical trials. SARS-CoV-2 spike protein shares 31.9% sequence identity with the spike protein presents in the Middle East Respiratory Syndrome Corona Virus (MERS-CoV), which infects cells through the interaction of its spike protein with the DPP4 receptor found on macrophages. Sitagliptin, a DPP4 inhibitor, that is known for its antidiabetic, immunoregulatory, anti-inflammatory, and beneficial cardiometabolic effects has been shown to reverse macrophage responses in MERS-CoV infection and reduce CXCL10 chemokine production in AIDS patients. We suggest that Sitagliptin may be beneficial alternative for the treatment of COVID-19 disease especially in diabetic patients and patients with preexisting cardiovascular conditions who are already at higher risk of COVID-19 infection.

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