In silico and in vitro identification of pan-coronaviral main protease inhibitors from a large natural product library

N Shahhamzehei, S Abdelfatah, T Efferth - Pharmaceuticals, 2022 - mdpi.com
… The main protease (M pro or … proteases. In this study, we explored potential natural pan-coronavirus
drugs using in vitro and in silico approaches and three coronavirus main proteases

In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular …

A Belhassan, S Chtita, H Zaki, M Alaqarbeh… - Journal of molecular …, 2022 - Elsevier
… -CoV-2 targets in the main protease (Mpro) which is … main protease was carried out to predict
the mode of binding between these molecules and their potential target (SARS-CoV-2 main

[HTML][HTML] In silico structure-based discovery of a SARS-CoV-2 main protease inhibitor

L Wen, K Tang, KKH Chik, CCY Chan… - … Journal of Biological …, 2021 - ncbi.nlm.nih.gov
… The main protease (M pro) of SARS-CoV-2 is an attractive antiviral target because of its
essential role in the cleavage of the viral polypeptide. In this study, we performed an in silico

In silico detection of inhibitor potential of Passiflora compounds against SARS-Cov-2 (Covid-19) main protease by using molecular docking and dynamic analyses

S Yalçın, S Yalçınkaya, F Ercan - Journal of Molecular Structure, 2021 - Elsevier
… was noted that the sequence of the main protease is closely related to other … main protease
is a suitable target for identifying potential drug substances. We also used the main protease

An in-silico evaluation of COVID-19 main protease with clinically approved drugs

W Tachoua, M Kabrine, M Mushtaq, Z Ul-Haq - Journal of molecular …, 2020 - Elsevier
… docking studies on the main virus protease M pro with eight … detected after SwissDock
analysis because the complex of M pro with its inhibitor N3 was obtained in theoretical (in silico

In silico identification of clinically approved medicines against the main protease of SARS-CoV-2, causative agent of covid-19

E Mamidala, R Davella, S Gurrapu… - arXiv preprint arXiv …, 2020 - arxiv.org
… In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome
coronavirus envelope protein ion channel. Journal of Biomolecular Structure and Dynamics. …

In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2

D Prasanth, M Murahari, V Chandramohan… - Journal of …, 2021 - Taylor & Francis
… against COVID-19 main protease enzyme and to understand the in silico molecular basis of
its … of Cinnamon are very likely against the main protease enzyme of COVID-19. Further MD …

In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2's Main Protease

T Huynh, H Wang, B Luan - The Journal of Physical Chemistry …, 2020 - ACS Publications
… In summary, we have used in silico methods, including docking and MD simulation, to …
throughput of the Mpro protease assay,we expect that these in silico results and predictions could …

In silico drug repurposing for SARS-CoV-2 main proteinase and spike proteins

I Maffucci, A Contini - Journal of Proteome Research, 2020 - ACS Publications
… for coronaviruses treatments is the main proteinase M pro , also … Moreover, human proteases
with the same specificity have … On the other side, inhibiting the viral proteases, as done with …

In silico Screening of Natural Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike RBD: Targets for COVID-19

DM Teli, MB Shah, MT Chhabria - Frontiers in molecular biosciences, 2021 - frontiersin.org
… Currently, three main detection strategies are available for diagnosis of … -2 main protease
inhibitors, but we have also checked here the potential of these compounds as main protease