Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)

M Abdul-Hammed, IO Adedotun, VA Falade… - VirusDisease, 2021 - Springer
… A recent outbreak of a new strain of Coronavirus (SARS-CoV-… old drugs with the known
profile in tackling this pandemic. A … of previously known antibiotics against SARS-CoV-2 main …

ADMET profile and virtual screening of plant and microbial natural metabolites as SARS-CoV-2 S1 glycoprotein receptor binding domain and main protease inhibitors

S Padhi, M Masi, R Chourasia, Y Rajashekar… - European journal of …, 2021 - Elsevier
… , distribution and excretion parameters (ADME) and safety indices. … significance in treating
the SARS-CoV-2 infected patients. … could be explored as potential SARS-CoV-2 inhibitors, and …

Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular …

D Dey, R Hossain, P Biswas, P Paul, MA Islam… - Molecular …, 2023 - Springer
SARS-CoV-2 is the foremost culprit of the novel coronavirus disease 2019 (nCoV-19 and/or …
However, SARS-CoV-2 also known as novel coronavirus 2019 or nCoV-19belongs to the …

Synthesis, molecular docking, and in silico ADME/Tox profiling studies of new 1-aryl-5-(3-azidopropyl) indol-4-ones: Potential inhibitors of SARS CoV-2 main protease

FX Domínguez-Villa, NA Durán-Iturbide… - Bioorganic …, 2021 - Elsevier
… compounds with potential as inhibitors of the SARS CoV-2 3CLpro. These compounds were
… with protease 3CLpro of SARS CoV-2 as well as in silico ADME/Tox profilings to propose a …

… from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling

A Belhassan, S Chtita, H Zaki, M Alaqarbeh… - Journal of molecular …, 2022 - Elsevier
… caused by SARS-COV-2 virus of the coronavirus Family. The … active site of SARS-CoV-2
main protease was carried out. … The ADMET prediction was used in this study to calculate the …

… analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling

K Kapusta, S Kar, JT Collins, LM Franklin… - Journal of …, 2021 - Taylor & Francis
Admet properties To compare the ADMET profile of the selected 15 ligands from the …
The complete ADMET results for 15 ligands can be found in supplementary information. The …

EpiMed Coronabank Chemical Collection: Compound selection, ADMET analysis, and utilisation in the context of potential SARS-CoV-2 antivirals

E Pitsillou, RC Beh, JJ Liang, TS Tang, X Zhou… - Journal of Molecular …, 2023 - Elsevier
… and transcription of SARS-CoV-2, the host immune response, and complications associated
with COVID-19. We utilised the database to explore the ADMET profile of the compounds …

… of semi-synthesized compounds as potential inhibitors for SARS-CoV-2 papain-like protease: Pharmacophoric features, molecular docking, ADMET, toxicity and DFT …

MS Alesawy, EB Elkaeed, AA Alsfouk, AM Metwaly… - Molecules, 2021 - mdpi.com
… 2) that have the essential features of SARS-CoV-2 PLPIs was downloaded from the Eximed
… the Lipinski rule of five, ADMET, and toxicity profiling. The most promising derivatives were …

Virtual screening, ADMET profiling, PASS prediction, and bioactivity studies of potential inhibitory roles of alkaloids, phytosterols, and flavonoids against COVID-19 …

M Abdul-Hammed, IO Adedotun, M Olajide… - Natural Product …, 2022 - Taylor & Francis
… roles of alkaloids, phytosterols, and flavonoids against SARS-CoV-2 main protease (M pro
) through virtual screening, drug-likeness analysis, PASS prediction and ADMET profiling. …

In search of SARS CoV-2 replication inhibitors: virtual screening, molecular dynamics simulations and ADMET analysis

PR Nagar, ND Gajjar, TM Dhameliya - Journal of Molecular Structure, 2021 - Elsevier
ADMET assay and stability of their complexes using molecular dynamics (MD) simulations in
search of effective SARS CoV… in search of potent inhibitors of SARS CoV-2, herein we have …