| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational evaluation of FDA medicines’ ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome
|
Chandrasekaran, Jaikanth
|
|
|
33 |
5 |
p. 1391-1407
|
artikel
|
| 2 |
Aldo Domenicano (1938–2022) — dedicated structural chemist, charter member of Structural Chemistry
|
Hargittai, Istvan
|
|
|
33 |
5 |
p. 1833-1834
|
artikel
|
| 3 |
Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction
|
Umar, Abd. Kakhar
|
|
|
33 |
5 |
p. 1445-1465
|
artikel
|
| 4 |
Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
|
Roy, Kunal
|
|
|
33 |
5 |
p. 1389-1390
|
artikel
|
| 5 |
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CLPro) of SARS-CoV-2: in silico study
|
Mathpal, Shalini
|
|
|
33 |
5 |
p. 1815-1831
|
artikel
|
| 6 |
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics
|
Mohammed, Ahmed O.
|
|
|
33 |
5 |
p. 1553-1567
|
artikel
|
| 7 |
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches
|
Lam, Thua-Phong
|
|
|
33 |
5 |
p. 1707-1725
|
artikel
|
| 8 |
Fragment-based inhibitor design for SARS-CoV2 main protease
|
Andola, Priyanka
|
|
|
33 |
5 |
p. 1467-1487
|
artikel
|
| 9 |
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease
|
Feng, Yufei
|
|
|
33 |
5 |
p. 1503-1515
|
artikel
|
| 10 |
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study
|
Manandhar, Suman
|
|
|
33 |
5 |
p. 1529-1541
|
artikel
|
| 11 |
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing
|
Mishra, Anamika
|
|
|
33 |
5 |
p. 1789-1797
|
artikel
|
| 12 |
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations
|
Varughese, Jibin K.
|
|
|
33 |
5 |
p. 1489-1502
|
artikel
|
| 13 |
Identification, virtual screening and molecular dynamic analysis of novel TMPRSS2 inhibitors from natural compound database as potential entry-blocking agents in SARS-CoV-2 therapy
|
Manandhar, Suman
|
|
|
33 |
5 |
p. 1609-1617
|
artikel
|
| 14 |
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19
|
Mujwar, Somdutt
|
|
|
33 |
5 |
p. 1517-1528
|
artikel
|
| 15 |
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions
|
Hasan, Aso Hameed
|
|
|
33 |
5 |
p. 1645-1665
|
artikel
|
| 16 |
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment
|
Chtita, Samir
|
|
|
33 |
5 |
p. 1799-1813
|
artikel
|
| 17 |
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations
|
Rashdan, Huda R. M.
|
|
|
33 |
5 |
p. 1727-1739
|
artikel
|
| 18 |
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease
|
Gogoi, Neelutpal
|
|
|
33 |
5 |
p. 1409-1422
|
artikel
|
| 19 |
Molecular dynamic simulation suggests stronger interaction of Omicron-spike with ACE2 than wild but weaker than Delta SARS-CoV-2 can be blocked by engineered S1-RBD fraction
|
Santra, Dipannita
|
|
|
33 |
5 |
p. 1755-1769
|
artikel
|
| 20 |
Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular orbital calculations
|
Shaji, Divya
|
|
|
33 |
5 |
p. 1771-1788
|
artikel
|
| 21 |
On the quest of small molecules that can mimic Psalmotoxin-1, the most powerful peptidic modulator of the acid sensing channel ASIC1a
|
Pietra, Francesco
|
|
|
33 |
5 |
p. 1543-1551
|
artikel
|
| 22 |
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study
|
Prajapati, Jignesh
|
|
|
33 |
5 |
p. 1619-1643
|
artikel
|
| 23 |
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies
|
Puthanveedu, Vinduja
|
|
|
33 |
5 |
p. 1423-1443
|
artikel
|
| 24 |
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach
|
Daoui, Ossama
|
|
|
33 |
5 |
p. 1667-1690
|
artikel
|
| 25 |
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection
|
De, Priyanka
|
|
|
33 |
5 |
p. 1741-1753
|
artikel
|
| 26 |
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2
|
Niranjan, Vidya
|
|
|
33 |
5 |
p. 1585-1608
|
artikel
|
| 27 |
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors
|
Costa, Adriana Santos
|
|
|
33 |
5 |
p. 1691-1706
|
artikel
|
| 28 |
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study
|
Alam, Aftab
|
|
|
33 |
5 |
p. 1569-1583
|
artikel
|
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