;

Auto Summaries - Molecular Interactions
Last updated: 2022 Jan 4
Total hit(s): 946
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
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
3
34866797
Molecularly imprinted polymer based electrochemical sensor for quantitative detection of SARS-CoV-2 spike protein
An electrochemical sensor based on a molecularly imprinted polymer synthetic receptor for the quantitative detection of SARS-CoV-2 spike protein subunit S1. The sensor displays a satisfactory performance with a reaction time of 15min and is capable of detecting ncovS1 both in phosphate buffered saline and patient's nasopharyngeal samples with LOD values of 15 fM and 64 fM.
Sens Actuators B Chem
2022 Feb 15
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
34539223
Visual naked-eye detection of SARS-CoV-2 RNA based on covalent organic framework capsules
The ongoing outbreak of coronavirus disease 2019 (COVID-19) has highlighted that new diagnosis technologies are crucial for controlling the spread of the disease. We have designed a novel strategy to fabricate covalent organic framework (COF) capsules, which can be utilized to establish a new colorimetric assay for naked-eye detection of SARS-CoV-2 RNA.
Chem Eng J
2022 Feb 1
N/A
2
6
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
7
34935057
Host cell entry mediators implicated in the cellular tropism of SARS‑CoV‑2, the pathophysiology of COVID‑19 and the identification of microRNAs that can modulate the expression of these mediators (Review)
The pathophysiology of coronavirus disease2019 (COVID19) is mainly dependent on the underlying mechanisms that mediate the entry of severe acute respiratory syndrome coronav virus2(SARSCoV2) into the host cells. Recent studies have indicated a higher order of complexity of the mechanisms of infectivity, given that there is a widerepertoire of possible cell entry mediators that appear to colocalise in a cell and tissuespecific manner. An insilico analysis revealed 160 candidate miRNAs with potential strong binding capacity in the aforementioned genes.
Int J Mol Med
2022 Feb
2.95
1
8
34909068
Computational screening and biochemical analysis of Pistacia integerrima and Pandanus odorifer plants to find effective inhibitors against Receptor-Binding domain (RBD) of the spike protein of SARS-Cov-2
The mortality rate from COVID-19 remains high due to the fourth or fifth wave and the delta variant of the coronavirus. An effective mechanistic investigation in treating this disease is urgently needed. Three phytochemicals, 28-demethyl-beta-amyrone, 24-Noroleana-3,12-diene, and stigmasterol, displayed binding free energy values of-8.3, -7.5 Kcal/mol, respectively, in complexes with the spike protein of SARS-CoV-2.
Arab J Chem
2022 Feb
1
9
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
10
34722158
MicroRNAs based regulation of cytokine regulating immune expressed genes and their transcription factors in COVID-19
Coronavirus disease 2019 is characterized by the elevation of a broad spectrum of inflammatory mediators associated with poor disease outcomes. We aimed at an in-silico analysis of regulatory microRNA and their transcription factors for these inflammatory genes that may help to devise potential therapeutic strategies in the future.
Meta Gene
2022 Feb
0.88
1
11
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
12
34901782
SARS-CoV-2 nucleocapsid protein binds host mRNAs and attenuates stress granules to impair host stress response
N protein rewires the G3BP1 mRNA-binding profile and suppresses the physiological stress response of host cells, which may explain the imbalanced immune response observed in SARS-CoV-2 infected patients. We found that N binds directly to host mRNAs in cells, with a preference for 3' UTRs, and modulates target mRNA stability.
iScience
2022 Jan 21
4.447
1
13
34898691
Molecularly imprinted polypyrrole based sensor for the detection of SARS-CoV-2 spike glycoprotein
Study describes the application of a polypyrrole-based sensor for the determination of SARS-CoV-2-S spike glycoprotein. The study was dedicated to the development of an electrochemical determination method. A sensor based on polymer layers was evaluated by pulsed amperometric detection.
Electrochim Acta
2022 Jan 20
1
14
34725537
Monolithic, 3D-printed lab-on-disc platform for multiplexed molecular detection of SARS-CoV-2
Multiplexed detection of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) rather than detection targeting a single gene is crucial. Monolithic, 3D-printed, lab-on-disc platform provides simple, rapid, disposable, sensitive, reliable, and multiplexed molecular detection.
Sens Actuators B Chem
2022 Jan 15
1
15
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
16
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
17
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
18
34571481
Aptamer-based electrochemical biosensor for rapid detection of SARS-CoV-2: Nanoscale electrode-aptamer-SARS-CoV-2 imaging by photo-induced force microscopy
Two standard screening methods to confirm the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are polymerase chain reaction (PCR), through the RNA of the virus, and serology by detecting antibodies produced as a response to the viral infection. The aptasensor relies on an aptamer targeting the receptor-binding domain (RBD) in the spike protein (S-protein) of the SARS-coV-1.
Biosens Bioelectron
2022 Jan 1
9.52
2
19
34635231
SARS-CoV-2 detection with aptamer-functionalized gold nanoparticles
A rapid detection test for SARS-CoV-2 is urgently required to monitor virus spread and containment. Here, we describe a test that uses nanoprobes, which are gold nanoparticles functionalized with an aptamer specific to the spike membrane protein of SARS - it detects 3540 genome copies/μl of inactivated SARS V-2. The time-varying light absorbance is examined at 540 nm to determine the critical coagulant concentration required to agglomerates the nanoprobs, which depends on the protein concentration.
Talanta
2022 Jan 1
2
20
34915409
E484K and N501Y SARS-CoV 2 spike mutants Increase ACE2 recognition but reduce affinity for neutralizing antibody
SARS-CoV2 mutants have a key mutation N501Y. E484K mutant has higher affinity due to improved - stacking and -cation interactions with ACE2. The insights obtained from the study are crucial to interpret the increased transmissibility and reduced neutralization efficacy of rapidly emerging VOCs.
Int Immunopharmacol
2022 Jan
3.38
1
21
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
22
34901799
Immunogenicity of an inactivated SARS-CoV-2 vaccine in people living with HIV-1: a non-randomized cohort study
Inactivated COVID-19 vaccines are safe and effective in the general population with intact immunity. However, their safety and immunogenicity have not been demonstrated in people living with HIV (PLWH) 42 HIV-1 infected individuals who were stable on combination antiretroviral therapy(cART) and 28 healthy individuals were enrolled in this open-label two-arm non-randomized study at Hubei Provincial Center for Disease Control and Prevention, China.
EClinicalMedicine
2022 Jan
6.68
1
23
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
24
34906770
Interaction of SARS-CoV-2 with cardiomyocytes: Insight into the underlying molecular mechanisms of cardiac injury and pharmacotherapy
SARS-CoV-2 causes respiratory illness with a spectrum of systemic complications. However, the mechanism for cardiac infection and cardiomyocyte injury in COVID-19 patients remains unclear. The currently adopted pharmacotherapy in severe subjects exhibited side effects on the heart, often manifested by electrical abnormalities.
Biomed Pharmacother
2021 Dec 9
3.83
1
25
34896578
An automated chemiluminescent immunoassay (CLIA) detects SARS-CoV-2 Neutralizing antibody levels in COVID-19 patients and vaccinees
A specific and sensitive automated chemiluminescent immunoassay (CLIA) was developed. This method can be used for SARS-COV-2 diagnosis, treatment and vaccine evaluation. The effectiveness, protectiveness and durability of vaccine can be evaluated effectively by mathmatical models.
Int J Infect Dis
2021 Dec 9
3.42
1