SARS-CoV-2 Mpro inhibitors: identification of anti-SARS-CoV-2 Mpro compounds from FDA approved drugs
Shiv Bharadwaj,Esam I. Azhar,Mohammad Amjad Kamal,Leena H. Bajrai,Amit Dubey,Kanupriya Jha,Umesh Yadava,Sang Gu Kang,Vivek Dhar Dwivedi +8 more
TLDR
Comparison molecular simulation and interaction profiling of the screened drugs with SARS-CoV-2 Mpro revealed R428, Teniposide, and Setileuton with stronger stability and affinity than other drugs and N3 inhibitor; and hence, these drugs are advocated for further validation using in vitro enzyme inhibition and in vivo studies against Sars-Cov-2 infection.Abstract:
Recent outbreak of COVID-19 pandemic caused by severe acute respiratory syndrome-Coronavirus-2 (SARS-CoV-2) has raised serious global concern for public health. The viral main 3-chymotrypsin-like c...read more
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Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms.
Mark Tristan J. Quimque,Mark Tristan J. Quimque,Kin Israel Notarte,Rey Arturo T. Fernandez,Mark Andrew O. Mendoza,Rhenz Alfred D Liman,Justin Allen K. Lim,Luis Agustin E. Pilapil,Jehiel Karsten H. Ong,Adriel M. Pastrana,Abbas Khan,Dong-Qing Wei,Allan Patrick G. Macabeo +12 more
TL;DR: Nine antiviral secondary metabolites from fungi were docked onto five SARS-CoV2 enzymes involved in viral attachment, replication, post-translational modification, and host immunity evasion infection mechanisms followed by molecular dynamics simulation and in silico ADMET prediction.
Journal ArticleDOI
Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.
TL;DR: The findings suggest that Mitoxantrone, Leucovorin, Birinapant, and Dynasore represents potential inhibitors of SARS-CoV-2 Mpro.
Journal ArticleDOI
Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study.
Witor Ribeiro Ferraz,Renan Augusto Gomes,Andre Luis S Novaes,Gustavo Henrique Goulart Trossini +3 more
TL;DR: A virtual screening pipeline has identified three approved drugs as promising inhibitors of the main viral protease and suggested design insights for future studies for development of novel selective inhibitors.
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Bioinformatics and machine learning approach identifies potential drug targets and pathways in COVID-19.
TL;DR: In this paper, the authors have analyzed SARS-CoV-2 infected peripheral blood mononuclear cell (PBMC) transcriptomic data through gene coexpression analysis and identified key gene modules and hub targets involved in COVID-19.
Journal ArticleDOI
An overview of potential inhibitors targeting non-structural proteins 3 (PL pro and Mac1) and 5 (3CL pro /M pro ) of SARS-CoV-2.
Fangfang Yan,Feng Gao +1 more
TL;DR: In this paper, the authors provide comprehensive updates of nsp3 and nsp5 inhibitor development and would help advance the discovery of novel anti-viral therapeutics against SARS-CoV-2.
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