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A model anti-pandemic portal for scientists & public
High priority articles (R1, Most articles most likely to be relevant):
Second priority articles (R2, Moderate portion of articles likely to be relevant):
Other articles (R3, Lesser portion of articles likely to be relevant):
Drugs in silico
Last updated: 2024 Apr 18
Total hit(s): 1145
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PMID
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1
38086763
Development of iminosugar-based glycosidase inhibitors as drug candidates for SARS-CoV-2 virus via molecular modelling and in vitro studies.
J Enzyme Inhib Med Chem
2024 Dec
8.6
1
2
38550333
Investigation of phytochemicals isolated from selected Saudi medicinal plants as natural inhibitors of SARS CoV-2 main protease: In vitro, molecular docking and simulation analysis.
Saudi Pharm J
2024 May
5.6
1
3
38592189
Prediction of deleterious non-synonymous SNPs of TMPRSS2 protein combined with Molecular Dynamics Simulations and free energy analysis to identify the potential peptide substrates against SARS-CoV-2.
J Biomol Struct Dyn
2024 Apr 9
3.22
1
4
38582181
Validated machine learning tools to distinguish immune checkpoint inhibitor, radiotherapy, COVID-19 and other infective pneumonitis.
Radiother Oncol
2024 Apr 4
4.92
1
5
38632526
The plasma proteome differentiates the multisystem inflammatory syndrome in children (MIS-C) from children with SARS-CoV-2 negative sepsis.
Mol Med
2024 Apr 17
6.9
1
6
38616188
Molecular modelling studies and in vitro enzymatic assays identified A 4-(nitrobenzyl)guanidine derivative as inhibitor of SARS-CoV-2 Mpro.
Sci Rep
2024 Apr 14
4.12
1
7
38423371
Synthesis, SARS-CoV-2 main protease inhibition, molecular docking and in silico ADME studies of furanochromene-quinoline hydrazone derivatives.
Bioorg Med Chem Lett
2024 Apr 1
4.9
1
8
38508555
Identification of potential vaccine targets for elicitation of host immune cells against SARS-CoV-2 by reverse vaccinology approach.
Int J Biol Macromol
2024 Apr
4.94
1
9
38460087
In Silico Prediction of Functional SNPs Interrupting Antioxidant Defense Genes in Relation to COVID-19 Progression.
Biochem Genet
2024 Mar 9
1
10
38456332
Identification of Potential inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations.
ChemMedChem
2024 Mar 8
5.5
1
11
38443855
Identification of biomarkers and pathways for the SARS-CoV-2 infections in obstructive sleep apnea patients based on machine learning and proteomic analysis.
BMC Pulm Med
2024 Mar 5
2.21
1
12
38553521
A new DNA aptamer which binds to SARS-CoV-2 spike protein and reduces pro-inflammatory response.
Sci Rep
2024 Mar 29
4.12
1
13
38535992
Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins.
J Am Soc Mass Spectrom
2024 Mar 27
1
14
36415456
In-silico docking platform with serine protease inhibitor (SERPIN) structures identifies host cysteine protease targets with significance for SARS-CoV-2.
bioRxiv
2024 Mar 27
- n/a -
1
15
38520147
Discovery of small molecule entry inhibitors targeting the linoleic acid binding pocket of SARS-CoV-2 spike protein.
J Biomol Struct Dyn
2024 Mar 23
3.22
1
16
38517217
Molecular docking and molecular dynamic simulation-based phytoconstituents against SARS-CoV-2 with dual inhibition of the primary protease targets.
Nat Prod Res
2024 Mar 22
3.9
1
17
38498107
Evaluating the Demand for Nucleic Acid Testing in Different Scenarios of COVID-19 Transmission: A Simulation Study.
Infect Dis Ther
2024 Mar 18
3.95
1
18
38493907
Thai traditional medicines reduce CD147 levels in lung cells: Potential therapeutic candidates for cancers, inflammations, and COVID-19.
J Ethnopharmacol
2024 Mar 15
6.8
1
19
38437183
Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations.
J Phys Chem B
2024 Mar 14
2.95
1
20
38466126
In Silico and In Vitro Screening of Some Pregnane Glycosides Isolated from Certain Caralluma Species as SARS-COV-2 Main Protease Inhibitors.
Chem Biodivers
2024 Mar 11
1
21
38467836
AI-guided pipeline for protein-protein interaction drug discovery identifies a SARS-CoV-2 inhibitor.
Mol Syst Biol
2024 Mar 11
9.58
1
22
38462979
Binding Activity Classification of Anti-SARS-CoV-2 Molecules using Deep Learning across Multiple Assays.
Balkan Med J
2024 Mar 11
1.02
1
23
38373700
AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape.
J Chem Inf Model
2024 Mar 11
4.04
1
24
38494253
SARS-CoV-2 Omicron Spike shows strong binding affinity and favourable interaction landscape with the TLR4/MD2 compared to other variants.
J Genet Eng Biotechnol
2024 Mar
4.2
1
25
38547311
The multi-dimensional challenges of controlling respiratory virus transmission in indoor spaces: Insights from the linkage of a microscopic pedestrian simulation and SARS-CoV-2 transmission model.
PLoS Comput Biol
2024 Mar
4.38
2