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Auto Summaries - Structure
Last updated: 2022 Jan 4
Total hit(s): 952
S.No.
1
34866721
Insights into the conformation changes of SARS-CoV-2 spike receptor-binding domain on graphene
Graphene significantly affects the secondary structure of RBD area, especially on the three key sites of binding with human ACE2, GLY476, PHE486 and ASN487. Study provides theoretical basis for the application of graphene in the protection of SARS-CoV-2.
Appl Surf Sci
2022 Mar 15
1
2
34926837
Clinical data to be used as a foundation to combat Covid-19 vaccine hesitancy
The facts, myths, and conspiracy theories centered on the Covid-19 pandemic have dominated social media accounts, local and national newspapers, as well as television programs. Strategies need to be evolved to counter vaccine hesitancy and mitigate health disparities in at-risk populations.
J Interprof Educ Pract
2022 Mar
1
3
34697506
Structure-property relationship in thioxotriaza-spiro derivative: Crystal structure and molecular docking analysis against SARS-CoV-2 main protease
Structure and non-covalent interactions in thioxotriaza-spiroderivative (DZ2) are investigated by single crystal structure anslysis and computational approaches. The binding affinity of -6.7kcal/mol is observed, attributed to hydrogen bonding and hydrophobic interactions between the ligand and amino acid residues of the receptor.
J Mol Struct
2022 Feb 15
2.19
1
4
34697505
Design and synthesis of heterocyclic azole based bioactive compounds: Molecular structures, quantum simulation, and mechanistic studies through docking as multi-target inhibitors of SARS-CoV-2 and cytotoxicity
Two heterocyclic azole compounds were well characterized by analytical and spectroscopic tools. The binding efficiency of the compounds with the molecular targets was comparable with that of remdesivir (SARS-CoV-2), chloroquine and hydroxychloroquine. SVS1, SVS2 and cisplatin were assessed for their cytotoxicity against a panel of three human cancer cells such as HepG-2 (hepatic carcinoma), T24 (bladder) and EA.hy926 (endothelial) cells using MTT assay.
J Mol Struct
2022 Feb 15
2.19
1
5
34931117
A novel ensemble fuzzy classification model in SARS-CoV-2 B-cell epitope identification for development of protein-based vaccine
B-cell epitope identification with the aid of an accurate prediction method is one of the most important steps in epitope-based vaccine development, immunodiagnostic testing, antibody production, disease diagnosis, and treatment. We hope that the developed epitope prediction method will help design effective vaccines and drugs against future outbreaks of the coronavirus family, especially SARS-CoV-2 and its possible mutations.
Appl Soft Comput
2022 Feb
6.03
1
6
34745319
ENResNet: A novel residual neural network for chest X-ray enhancement based COVID-19 detection
It is very difficult to detect the virus infected chest X-ray (CXR) image during early stages due to constant gene mutation of the virus. The suggested ENResNet achieves a classification accuracy 99.7% and 98.4% for binary classification and multi-class detection respectively in comparison with state-of-the-art methods.
Biomed Signal Process Control
2022 Feb
3.83
1
7
34909067
A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate: Docking of disordered independent molecules of a novel crystal structure, HSA/DFT/XRD and cytotoxicity
Study reports the synthesis, characterization and importance of a novel diethyl 2-(2-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate. MQOAHM was characterized by means of various spectroscopic tools ESI-MS, IR, (1)H &(13)C NMR analyses. The high binding score of the molecule was attributed to the multi-hydrogen bond and hydrophobic interactions between the ligand and the receptor's active amino acid residues.
Arab J Chem
2022 Feb
1
8
34688919
Yeast-expressed recombinant SARS-CoV-2 receptor binding domain RBD203-N1 as a COVID-19 protein vaccine candidate
SARS-CoV-2 protein subunit vaccines are currently being evaluated by multiple manufacturers to address the global vaccine equity gap, and need for low-cost, easy to scale, safe, and effective COVID-19 vaccines. In this paper, we report on the generation of the RBD203-N1 yeast expression construct, which produces a recombinant protein capable of eliciting a robust immune response and protection in mice against infections.
Protein Expr Purif
2022 Feb
1
9
34404957
Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2
Millions of people were infected and several hundred thousand died of the COVID-19 pandemic across the world. There is no clear targeted drug therapy available for the treatment of the patients. An instantly qualifying approach is needed to utilize the current drugs and isolated compounds. Promising results were obtained via complimentary analysis of molecular dynamics (MD) simulations performed for the complexes of three proteins with etoposide drug.
J Mol Struct
2022 Jan 5
2.19
2
10
34740719
Identification of genotypic variants and its proteomic mutations of Brazilian SARS-CoV-2 isolates
The second wave of COVID-19 caused by severe acute respiratory syndrome virus (SARS-CoV-2) is rapidly spreading over the world. Mechanisms behind the flee from current antivirals are still unclear due to the continuous occurrence of genetic variants. Brazil is the world's second-most affected country.
Virus Res
2022 Jan 2
2.6
1
11
34538931
Evaluating anti-coronavirus activity of some phosphoramides and their influencing inhibitory factors using molecular docking, DFT, QSAR, and NCI-RDG studies
Antiviral drugs based on phosphoramides have significant inhibitory activity against the main protease (M(pro) of the virus. Among them, compound 19 was identified as the strongest inhibitor with the -9.570 kcal/mol binding energy. Findings can be underlying the synthesis of effective and efficient drugs against COVID-19.
J Mol Struct
2022 Jan 15
2.19
1
12
34690390
A molecular dynamic study on the ability of phosphorene for designing new sensor for SARS-CoV-2 detection
The receptor-binding domain (RBD) of the SARS-CoV-2 with phosphorene and graphene nanosheets were analyzed to investigate their sensing ability against this protein. RBD has unique dynamical behavior against each nanostructure, says Iranian researchers.
J Mol Liq
2022 Jan 1
4.85
1
13
34400874
Rational engineering the DNA tetrahedrons of dual wavelength ratiometric electrochemiluminescence biosensor for high efficient detection of SARS-CoV-2 RdRp gene by using entropy-driven and bipedal DNA walker amplification strategy
A dual-wavelength ratiometric electrochemiluminescence (ECL) biosensor based on entropy-driven and bipedal DNA walker cycle amplification strategies for detection of the RNA-dependent RNA polymerase (RdRp) gene of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
Chem Eng J
2022 Jan 1
N/A
1
14
34889645
The diagnostic performance of deep-learning-based CT severity score to identify COVID-19 pneumonia
A deep-learning (DL)-based algorithm using chest computed tomography (CT) scans for the rapid diagnosis of coronavirus disease 2019 (COVID-19), as compared to the reference standard reverse-transcription polymerase chain reaction (RT-PCR) test. By quantifying the affected area of the lung parenchyma, severity score was evaluated for each lobe with the DL-based algorithm. The diagnosis was based on the total lung severity score ranging from 0 to 25.
Br J Radiol
2022 Jan 1
1.98
1
15
34863825
Emergence of unique SARS-CoV-2 ORF10 variants and their impact on protein structure and function
The SARS-CoV-2 open reading frame 10 (ORF10) protein interacts with multiple human proteins CUL2, ELOB, ELOC, MAP7D1, PPT1, RBX1, THTPA, TIMM8B, and ZYG11B expressed in lung tissue. Mutations and co-occurring mutations are expected to impact the severity of the virus and its associated consequences.
Int J Biol Macromol
2022 Jan 1
4.94
1
16
34876763
Application of CycleGAN and transfer learning techniques for automated detection of COVID-19 using X-ray images
Coronavirus (also known as COVID-19) is severely impacting the wellness and lives of many across the globe. Manual detection of this disease using radiology images is more popular, but it can be time-consuming, and prone to human errors. Automated detection of lung pathologies due to deep learning (Bowles etal.) techniques can assist with yielding accurate results for huge databases.
Pattern Recognit Lett
2022 Jan
1
17
34821373
Possibility of exosome‑based coronavirus disease 2019 vaccine (Review)
Coronavirus disease2019 (COVID19) is a global pandemic that can have a longlasting impact on public health if not properly managed. Exosomes offer a novel approach for effective COVID19 vaccine development. An engineered exosomebased vaccine displaying the four primary structural proteins of SARSCoV2 induces humoral and cell mediated immunity and triggers longlasting immunity.
Mol Med Rep
2022 Jan
1.88
1
18
34691234
CovXmlc: High performance COVID-19 detection on X-ray images using Multi-Model classification
The Coronavirus Disease 2019 (COVID-19) outbreak has a devastating impact on health and the economy globally, that's why it is critical to diagnose positive cases rapidly. Currently, the most effective test to detect COID-19 is Reverse Transcription-polymerase chain reaction (RT-PCR) which is time-consuming, expensive and sometimes not accurate. This paper has classified the X-rays images into COVID- 19 and normal by using multi-model classification process.
Biomed Signal Process Control
2022 Jan
3.83
1
19
34243904
Clinical Management of COVID-19 Patients - An Update
SARS-CoV-2 virus may cause COVID-19 disease, which causes mild-to-moderate disease in 80% of laboratory-confirmed cases. A considerable age-dependent mortality is seen among elderly and other at-risk populations but among young and healthy individuals it is < 0.5%.
Semin Nucl Med
2022 Jan
3
20
34803333
Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2
Sulabiroin-A can be used as an alternative inhibitor if a new structure of receptor SARS-CoV-2 is used. The molecular dynamics simulation showed that all the ligands are good candidates as inhibitors. There is still a good possibility that sulabiroins could be used in place of quercetin, remdesivir and other ligands.
J King Saud Univ Sci
2022 Jan
2.94
1
21
34914051
Towards Determining the Epitopes of the Structural Proteins of SARS-CoV-2
The major structural proteins of SARS-CoV-2 include spike (S), envelop (E), membrane (M), and nucleocapsid (N) The current vaccines are based on the S protein. Knowledge of B cell epitopes and MHC-I binding regions of the structural proteins is essential in the development of effective diagnostics and therapies.
Methods Mol Biol
2022
10.71
1
22
34914046
Vaccines Targeting Numerous Coronavirus Antigens, Ensuring Broader Global Population Coverage: Multi-epitope and Multi-patch Vaccines
Multi-epitope vaccine (MEV) and multi-patch vaccine (MPV) approaches to design and develop efficient and sustainably successful strategies against coronaviruses. MEV and MPV utilize highly conserved, potentially immunogenic epitopes and antigenic patches. They have the potential to target large number of coronavirus proteins or even its entire proteome.
Methods Mol Biol
2022
10.71
1
23
34946540
Molecular Docking and Dynamics Investigations for Identifying Potential Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2: Repurposing of Approved Pyrimidonic Pharmaceuticals for COVID-19 Treatment
42 pyrimidonic pharmaceuticals (PPs) inhibitory effect of 42 PPs on the 3-chymotrypsin-like protease of SARS-CoV-2. 11 drugs approved by the US Food and Drug Administration showed an excellent binding affinity to the catalytic residues of 3CL(pro) of His41 and Cys145. Citicoline and uridine triacetate showed free binding energies of -25.53 and -7.07 kcal/mol, respectively. Therefore, I recommend that they be repurposed for the fight against COVID-19, following proper experimental and clinical validation.
Molecules
2021 Dec 9
3.01
1
24
34896453
Screening of potential spike glycoprotein / ACE2 dual antagonists against COVID-19 in silico molecular docking
Traditional Chinese Medicine (TCM) plays an important and effective role in the treatment of COVID-19. The active components of TCM are potential structural basis for the discovery of antiviral drugs. Oleanolic acid, Tryptanthrin, Chrysophanol and Rhein were found to have better spike protein and ACE2 inhibitory activity.
J Virol Methods
2021 Dec 9
1.76
1
25
34877907
Determining similarities of COVID-19 - lung cancer drugs and affinity binding mode analysis by graph neural network-based GEFA method
COVID-19 is a worldwide health crisis seriously endangering the arsenal of antiviral and antibiotic drugs. It is urgent to find an effective antiviral drug against pandemic caused by Sars-Cov-2, which increases global health concerns. As it can be expensive and time-consuming to develop specific antiviral drugs, reuse of FDA-approved drugs provide an opportunity to rapidly distribute effective therapeutics.
J Biomol Struct Dyn
2021 Dec 8
3.22
1