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Articles Not Curated-Structure
Total hit(s): 491
S.No.
1
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
2
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
3
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
4
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
5
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
6
33846658
Synthesis, antimicrobial activity, density functional modelling and molecular docking with COVID-19 main protease studies of benzoxazole derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole
J Mol Struct
2021 Aug 5
2.19
7
33879934
Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies
J Mol Liq
2021 Aug 1
4.85
8
33527091
Variations in Orf3a protein of SARS-CoV-2 alter its structure and function
Biochem Biophys Rep
2021 Jul
1.65
1
9
33151166
Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies
Acta Pharm
2021 Jun 1
1.42
1
10
33961167
Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC-MS/LC-MS characterization, molecular docking and molecular dynamics simulation
Mol Divers
2021 May 7
11
33956156
Crystal structure of SARS-CoV-2 nsp10 bound to nsp14-ExoN domain reveals an exoribonuclease with both structural and functional integrity
Nucleic Acids Res
2021 May 6
12
33949286
Quantum biochemistry, molecular docking, and dynamics simulation revealed synthetic peptides induced conformational changes affecting the topology of the catalytic site of SARS-CoV-2 main protease
J Biomol Struct Dyn
2021 May 5
3.22
13
33949277
Molecular docking of compounds from Clinacanthus nutans extract detected by GC-MS analysis with the SARS-CoV-2 main protease and ACE2 protein
Nat Prod Res
2021 May 5
14
33950349
Investigation of potential inhibitor properties of ethanolic propolis extracts against ACE-II receptors for COVID-19 treatment by molecular docking study
Arch Microbiol
2021 May 5
1.65
15
33949279
Antivirals virtual screening to SARS-CoV-2 non-structural proteins
J Biomol Struct Dyn
2021 May 5
3.22
16
33518801
Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19
J Mol Struct
2021 May 5
2.19
1
17
33967343
In silico detection of inhibitor potential of Passiflora compounds against SARS-Cov-2(Covid-19) main protease by using molecular docking and dynamic analyses
J Mol Struct
2021 May 4
2.19
18
33972410
2'-O methylation of RNA cap in SARS-CoV-2 captured by serial crystallography
Proc Natl Acad Sci U S A
2021 May 25
9.35
19
33716307
Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
Chem Phys Lett
2021 May 16
1.92
20
33753260
SARS-CoV-2 main protease inhibition by compounds isolated from Luffa cylindrica using molecular docking
Bioorg Med Chem Lett
2021 May 15
21
33583954
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein - Human ACE2 interface
J Mol Struct
2021 May 15
2.19
1
22
33526951
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies
J Mol Struct
2021 May 15
2.19
1
23
33970560
An Androsterone-H(2) @C(60) hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS-Cov-2
Chempluschem
2021 May 10
24
33553857
Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular docking
Comput Toxicol
2021 May
2.11
1
25
33751995
Structural insights on the interaction potential of natural leads against major protein targets of SARS-CoV-2: Molecular modelling, docking and dynamic simulation studies
Comput Biol Med
2021 May
2.93