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Articles Not Curated - Structure
Last updated: 2021 Sep 7
Total hit(s): 609
S.No.
1
34404957
Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2
J Mol Struct
2022 Jan 5
2.19
1
2
34248201
Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study
J Mol Struct
2021 Dec 5
2.19
1
3
34305175
Targeting SARS-CoV-2 main protease by teicoplanin: A mechanistic insight by docking, MM/GBSA and molecular dynamics simulation
J Mol Struct
2021 Dec 15
2.19
1
4
34305174
Seq12, Seq12m, and Seq13m, peptide analogues of the spike glycoprotein shows antiviral properties against SARS-CoV-2: An in silico study through molecular docking, molecular dynamics simulation, and MM-PB/GBSA calculations
J Mol Struct
2021 Dec 15
2.19
1
5
33517789
Study on mechanism of matrine in treatment of COVID-19 combined with liver injury by network pharmacology and molecular docking technology
Drug Deliv
2021 Dec
1
6
33685335
In silico identification of novel SARS-COV-2 2'-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches
J Enzyme Inhib Med Chem
2021 Dec
1
7
34077310
Identifying the molecular targets and mechanisms of xuebijing injection for the treatment of COVID-19 via network parmacology and molecular docking
Bioengineered
2021 Dec
1
8
34121768
Comparative analysis of non structural protein 1 of SARS-CoV2 with SARS-CoV1 and MERS-CoV: An in silico study
J Mol Struct
2021 Nov 5
2.19
1
9
34031619
Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2
J Mol Struct
2021 Nov 5
2.19
1
10
34098482
Computational details of molecular structure, spectroscopic properties, topological studies and SARS-Cov-2 enzyme molecular docking simulation of substituted triazolo pyrimidine thione heterocycles
Spectrochim Acta A Mol Biomol Spectrosc
2021 Nov 15
2.99
1
11
34421325
Repurposing the inhibitors of COVID-19 key proteins through molecular docking approach
Process Biochem
2021 Nov
1
12
34287986
Identification of novel inhibitors of SARS-CoV-2 main protease (M(pro) ) from Withania sp. by molecular docking and molecular dynamics simulation
J Comput Chem
2021 Oct 5
3.28
1
13
33989977
Tuning the Computational Evaluation of Spectroscopic, ELF, LOL, NCI analysis and Molecular Docking of Novel Anti COVID-19 Molecule 4-Dimethylamino Pyridinium 3, 5-Dichlorosalicylate
Spectrochim Acta A Mol Biomol Spectrosc
2021 Oct 5
2.99
1
14
34312571
Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations
Chemometr Intell Lab Syst
2021 Oct 15
3.01
1
15
34421159
Structural deformability induced in proteins of potential interest associated with COVID-19 by binding of homologues present in ivermectin: Comparative study based in elastic networks models
J Mol Liq
2021 Oct 15
4.85
1
16
34054142
DFT, molecular docking and molecular dynamics simulation studies on some newly introduced natural products for their potential use against SARS-CoV-2
J Mol Struct
2021 Oct 15
2.19
1
17
34276059
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro
Chem Phys Lett
2021 Oct
1.92
1
18
33903778
In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis
J Mol Struct
2021 Sep 5
2.19
1
19
33903779
Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2
J Mol Struct
2021 Sep 5
2.19
1
20
33967344
Screening of cryptogamic secondary metabolites as putative inhibitors of SARS-CoV-2 main protease and ribosomal binding domain of spike glycoprotein by molecular docking and molecular dynamics approaches
J Mol Struct
2021 Sep 15
2.19
1
21
34099985
In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease
Biochem Biophys Rep
2021 Sep
1.65
1
22
34369638
Online bioinformatics teaching practice: Comparison of popular docking programs using SARS-CoV-2 spike RBD-ACE2 complex as a benchmark
Biochem Mol Biol Educ
2021 Aug 9
1.13
1
23
34370631
Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors
J Biomol Struct Dyn
2021 Aug 9
3.22
1
24
34384783
Structural basis of biased T cell receptor recognition of an immunodominant HLA-A2 epitope of the SARS-CoV-2 spike protein
J Biol Chem
2021 Aug 9
3.96
1
25
34365955
Structural bioinformatics used to predict the protein targets of remdesivir and flavones in SARS-CoV-2 infection
Med Chem
2021 Aug 6
1