Structure
Total hit(s): 507
S.No.
1
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
2
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
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
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
14
33949279
Antivirals virtual screening to SARS-CoV-2 non-structural proteins
J Biomol Struct Dyn
2021 May 5
3.22
15
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
16
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
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
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
22
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
23
33970560
An Androsterone-H(2) @C(60) hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS-Cov-2
Chempluschem
2021 May 10
24
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
25
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