Antiviral evaluation of hydroxyethylamine analogs: Inhibitors of SARS-CoV-2 main protease (3CLpro), a virtual screening and simulation approach
… During rational improvement and virtual screening of HEA-based library against 3CLpro
enzyme of SARS-CoV-2, two compounds (VII-VIII) exhibited good binding affinity. Both VII (Yield …
enzyme of SARS-CoV-2, two compounds (VII-VIII) exhibited good binding affinity. Both VII (Yield …
Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping …
… for this disease; SARS-CoV-2, SARS-CoV and MERS-CoV. … with three targets SARS-CoV-2,
SARS-CoV and MERS-CoV, in … with SARS-CoV-2, SARS-CoV and MERS-CoV targets and …
SARS-CoV and MERS-CoV, in … with SARS-CoV-2, SARS-CoV and MERS-CoV targets and …
Comprehensive virtual screening of the antiviral potentialities of marine polycyclic guanidine alkaloids against SARS-CoV-2 (COVID-19)
… SARS-corona virus-2 is an extraordinary public health emergency. The unavailability of specific
treatment against SARS-CoV-2 … against five different proteins of SARS-CoV-2, which we …
treatment against SARS-CoV-2 … against five different proteins of SARS-CoV-2, which we …
Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations
AAAA Abu-Saleh, IE Awad, A Yadav… - Physical Chemistry …, 2020 - pubs.rsc.org
… SARS-CoV-2 that has crucial biological functions in the virus. We performed a ligand-based
virtual screening followed by a docking screening … bioactive inhibitors of SARS-CoV-2 Mpro …
virtual screening followed by a docking screening … bioactive inhibitors of SARS-CoV-2 Mpro …
Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease
… due to Coronavirus disease (COVID-19) caused by SARS-CoV-… In this study, we conducted
a virtual screening of natural … 1611 natural compounds for virtual screening. The model …
a virtual screening of natural … 1611 natural compounds for virtual screening. The model …
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2
… and discussion: We performed 5 virtual screening against 5 grids generated. A total of 42
compounds were identified after virtual screening. These drugs were further assessed for their …
compounds were identified after virtual screening. These drugs were further assessed for their …
Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations
DC Patel, KR Hausman, M Arba, A Tran… - Computers in Biology …, 2022 - Elsevier
… The outbreak of a new coronavirus (SARS-CoV-2) was first … virtual screening workflow,
the recently-solved X-ray complex structure, 6W6Y, with a substrate-mimics was used to screen …
the recently-solved X-ray complex structure, 6W6Y, with a substrate-mimics was used to screen …
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 MPRO
G Jiménez-Avalos, AP Vargas-Ruiz… - Scientific reports, 2021 - nature.com
… Here, we report a virtual screening study where dorsilurin E, … reported for an inactive SARS-CoV
main protease mutant. The … screening campaigns against SARS-CoV-2 main protease. …
main protease mutant. The … screening campaigns against SARS-CoV-2 main protease. …
[HTML][HTML] QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular …
RD Jawarkar, RL Bakal, MEA Zaki, S Al-Hussain… - Arabian Journal of …, 2022 - Elsevier
… HCoV SARS … virtual screening (QSAR-VS), molecular docking (MD) then molecular dynamic
simulation (MDS) analysis and MMGBSA calculations. The QSAR-based virtual screening …
simulation (MDS) analysis and MMGBSA calculations. The QSAR-based virtual screening …
Discovery of SARS-CoV-2 Nsp14 and Nsp16 methyltransferase inhibitors by high-throughput virtual screening
R Bobrovs, I Kanepe, N Narvaiss, L Patetko, G Kalnins… - Pharmaceuticals, 2021 - mdpi.com
… The cap formation is performed by the SARS-CoV-2 mRNA … Here, we report results from
high-throughput virtual screening … both MTases resulted in 80 virtual screening hits (39 against …
high-throughput virtual screening … both MTases resulted in 80 virtual screening hits (39 against …