A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro

The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybr...

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Published inPLoS computational biology Vol. 16; no. 12; p. e1008489
Main Authors Zhang, Haiping, Yang, Yang, Li, Junxin, Wang, Min, Saravanan, Konda Mani, Wei, Jinli, Tze-Yang Ng, Justin, Tofazzal Hossain, Md, Liu, Maoxuan, Zhang, Huiling, Ren, Xiaohu, Pan, Yi, Peng, Yin, Shi, Yi, Wan, Xiaochun, Liu, Yingxia, Wei, Yanjie
Format Journal Article
LanguageEnglish
Published United States Public Library of Science 31.12.2020
Public Library of Science (PLoS)
Subjects
Acute lymphatic leukemia
Acute lymphoblastic leukemia
Adenosine
Aminopterin - analogs & derivatives
Aminopterin - chemistry
Aminopterin - pharmacology
Amoxicillin
Animals
Antibiotics
Antiviral Agents - pharmacology
Azithromycin
Azithromycin - chemistry
Azithromycin - pharmacology
Binding sites
Biology and life sciences
China
Chlorocebus aethiops
Computer Simulation
Control
Coordination numbers
Coronaviruses
COVID-19
COVID-19 - drug therapy
Deep Learning
Drug discovery
Drug Evaluation, Preclinical - methods
Drug Repositioning
Drugs
Epidemics
Free energy
Hepatitis
Hepatitis C
Hepatitis C virus
Hydrogen bonds
Inhibitors
Innovations
Leukemia
Libraries
Ligands
Liver diseases
Medicine and health sciences
Methods
Molecular Dynamics Simulation
Molecular weight
Nucleotide analogs
Nucleotides
Penicillin
Physical Sciences
Proteins
Replication
Research and Analysis Methods
RNA polymerase
RNA-Dependent RNA Polymerase - antagonists & inhibitors
RNA-Dependent RNA Polymerase - chemistry
RNA-directed RNA polymerase
SARS-CoV-2 - physiology
Severe acute respiratory syndrome
Severe acute respiratory syndrome coronavirus 2
Simulation
Technology application
Vero Cells
Viral diseases
Virus Replication - drug effects
Viruses
China
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Abstract The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC 50 values of 0.008μM and 9.453 μM, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.
AbstractList The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC50 values of 0.008μM and 9.453 μM, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.
The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC 50 values of 0.008μM and 9.453 μM, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19. Currently, a novel coronavirus called SARS-COV-2 is spreading across many parts of the world. Unfortunately, there is still a lack of effective drugs against the virus. Additionally, it usually takes much longer time to develop a new drug using traditional methods. Thus, it is now better to rely on some alternative methods to develop drugs that can treat such a disease effectively. In this paper, we have proposed a deep learning and molecular dynamics simulation based hybrid drug screening procedure for identifying potential drug candidates targeting RdRp from 1906 market available drugs. Our screening have successfully identified a FDA-approved drug called Pralatrexate that strongly inhibits the replication of 2019-nCoV in vitro with EC50 values of 0.008μM. This work demonstrated the feasibility of accurate virtual drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.
The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC 50 values of 0.008μM and 9.453 μM, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.
The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC.sub.50 values of 0.008[mu]M and 9.453 [mu]M, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.
The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC50 values of 0.008μM and 9.453 μM, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide crisis. No effective drug or vaccine is readily available. The viral RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target. A hybrid drug screening procedure was proposed and applied to identify potential drug candidates targeting RdRp from 1906 approved drugs. Among the four selected market available drug candidates, Pralatrexate and Azithromycin were confirmed to effectively inhibit SARS-CoV-2 replication in vitro with EC50 values of 0.008μM and 9.453 μM, respectively. For the first time, our study discovered that Pralatrexate is able to potently inhibit SARS-CoV-2 replication with a stronger inhibitory activity than Remdesivir within the same experimental conditions. The paper demonstrates the feasibility of fast and accurate anti-viral drug screening for inhibitors of SARS-CoV-2 and provides potential therapeutic agents against COVID-19.
[...]four drugs are considered possible interactors of RdRp and selected for further experimental validation, and Pralatrexate is identified as an effective inhibitor of replication of SARS-CoV-2 in vitro. Sofosbuvir is a nucleotide analogue inhibitor of hepatitis C virus (HCV) NS5B polymerase to treat infectious liver disease, [19] whereas Clofarabine is a purine nucleoside antimetabolite used for treating refractory acute lymphoblastic leukaemia [20]. The lowest energy conformations of protein-drug complexes for Amoxicillin, Azithromycin, Pralatrexate and Sofosbuvir showed more contacts in the interface region, as indicated by the high coordination numbers (S4A (iii) Fig), while most other compounds favor smaller coordination number (close to zero) indicating no or weak interactions (S4A (i) Fig). According to the calculated free energy difference (ΔG) values from the metadynamics simulations between the unbound state and the binding state for Amoxicillin, Azithromycin, Pralatrexate and Sofosbuvir (S2 Table), Azithromycin and Pralatrexate (-305.8 kJ/mol, -128.6 kJ/mol) show more favorable binding energy than Amoxicillin and Sofosbuvir (-67.3 kJ/mol and -89.9 kJ/mol).
[...]four drugs are considered possible interactors of RdRp and selected for further experimental validation, and Pralatrexate is identified as an effective inhibitor of replication of SARS-CoV-2 in vitro. Sofosbuvir is a nucleotide analogue inhibitor of hepatitis C virus (HCV) NS5B polymerase to treat infectious liver disease, [19] whereas Clofarabine is a purine nucleoside antimetabolite used for treating refractory acute lymphoblastic leukaemia [20]. The lowest energy conformations of protein-drug complexes for Amoxicillin, Azithromycin, Pralatrexate and Sofosbuvir showed more contacts in the interface region, as indicated by the high coordination numbers (S4A (iii) Fig), while most other compounds favor smaller coordination number (close to zero) indicating no or weak interactions (S4A (i) Fig). According to the calculated free energy difference (ΔG) values from the metadynamics simulations between the unbound state and the binding state for Amoxicillin, Azithromycin, Pralatrexate and Sofosbuvir (S2 Table), Azithromycin and Pralatrexate (-305.8 kJ/mol, -128.6 kJ/mol) show more favorable binding energy than Amoxicillin and Sofosbuvir (-67.3 kJ/mol and -89.9 kJ/mol).
Audience Academic
Author Shi, Yi
Zhang, Haiping
Liu, Yingxia
Saravanan, Konda Mani
Ren, Xiaohu
Tofazzal Hossain, Md
Liu, Maoxuan
Wei, Yanjie
Yang, Yang
Zhang, Huiling
Li, Junxin
Tze-Yang Ng, Justin
Peng, Yin
Pan, Yi
Wan, Xiaochun
Wang, Min
Wei, Jinli
AuthorAffiliation 3 Shenzhen Laboratory of Human Antibody Engineering, Institute of Biomedicine and Biotechnology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, University City of Shenzhen, Shenzhen, China
6 University of Chinese Academy of Sciences, Shijingshan District, Beijing, China
1 Center for High Performance Computing, Joint Engineering Research Center for Health Big Data Intelligent Analysis Technology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, China
2 Shenzhen Key Laboratory of Pathogen and Immunity, National Clinical Research Center for infectious disease, State Key Discipline of Infectious Disease, Shenzhen Third People's Hospital, Second Hospital Affiliated to Southern University of Science and Technology, Shenzhen, China
7 Institute of Toxicology, Shenzhen Center for Disease Control and Prevention, Shenzhen, China
4 CAS Key Laboratory of Pathogenic Microbiology and Immunology, Institute of Microbiology, Chinese Acade
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– name: 8 Department of Computer Science, Georgia State University, Atlanta, Georgia, United States of America
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/33382685$$D View this record in MEDLINE/PubMed
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Cites_doi 10.1007/s13238-013-3096-8
10.1007/s12250-017-3958-y
10.1016/j.antiviral.2020.104786
10.1038/srep17554
10.1016/j.bmcl.2008.01.007
10.1049/cp:20050764
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2020 Zhang et al. This is an open access article distributed under the terms of the Creative Commons Attribution License: http://creativecommons.org/licenses/by/4.0/ (the “License”), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
2020 Zhang et al 2020 Zhang et al
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DocumentTitleAlternate Pralatrexate and Azithromycin identified by virtual screening inhibit SARS-CoV-2 in vitro
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References A Trezza (pcbi.1008489.ref013) 2020
F Zhao (pcbi.1008489.ref053) 2020
T Williams (pcbi.1008489.ref045) 2012
L Caly (pcbi.1008489.ref003) 2020; 104787
K-T Choy (pcbi.1008489.ref004) 2020; 178
RN Kirchdoerfer (pcbi.1008489.ref008) 2019
Z Liu (pcbi.1008489.ref030) 2015
J Wang (pcbi.1008489.ref039) 2006
P Gautret (pcbi.1008489.ref017) 2020
W Humphrey (pcbi.1008489.ref047) 1996
FM Foss (pcbi.1008489.ref024) 2011
S Jaeger (pcbi.1008489.ref029) 2018
Y Kumar (pcbi.1008489.ref011) 2020
Y Ito (pcbi.1008489.ref023) 2019
K Gbinigie (pcbi.1008489.ref018) 2020
AW Sousa Da Silva (pcbi.1008489.ref038) 2012
S Ruiz-Carmona (pcbi.1008489.ref035) 2017
W Yin (pcbi.1008489.ref006) 2020
H Zhang (pcbi.1008489.ref022) 2019
F Wu (pcbi.1008489.ref001) 2020
IM Kompis (pcbi.1008489.ref025) 2005
A Laio (pcbi.1008489.ref033) 2008
GM Morris (pcbi.1008489.ref031) 2009
Y Zhou (pcbi.1008489.ref027) 2008; 18
D Van Der Spoel (pcbi.1008489.ref041) 2005
WL Jorgensen (pcbi.1008489.ref040) 1983
HK Bhatia (pcbi.1008489.ref019) 2014
F Murtagh (pcbi.1008489.ref050) 2012
S Faderl (pcbi.1008489.ref020) 2008
V Hornak (pcbi.1008489.ref037) 2003
Y Yang (pcbi.1008489.ref055) 2015
Y Zhou (pcbi.1008489.ref002) 2020
CN Cavasotto (pcbi.1008489.ref014) 2020
T Darden (pcbi.1008489.ref042) 1993
M Wang (pcbi.1008489.ref005) 2020
B Hess (pcbi.1008489.ref043) 1997
EF Pettersen (pcbi.1008489.ref046) 2004
N Saleh (pcbi.1008489.ref034) 2017
BR Brooks (pcbi.1008489.ref016) 2009
GA Tribello (pcbi.1008489.ref044) 2014
Y Yang (pcbi.1008489.ref051) 2017
Y. Zhang (pcbi.1008489.ref026) 2008
Y Yang (pcbi.1008489.ref054) 2013
WL DeLano (pcbi.1008489.ref032) 2002
C Wu (pcbi.1008489.ref009) 2020
EP Barros (pcbi.1008489.ref021) 2019
J Grein (pcbi.1008489.ref007) 2020
LJ Reed (pcbi.1008489.ref052) 1938
pcbi.1008489.ref049
pcbi.1008489.ref048
I Maffucci (pcbi.1008489.ref012) 2020
H Zhang (pcbi.1008489.ref015) 2019
B Hess (pcbi.1008489.ref036) 2008
A Roy (pcbi.1008489.ref028) 2012
Y Gao (pcbi.1008489.ref010) 2020
References_xml – year: 2008
  ident: pcbi.1008489.ref033
  article-title: Metadynamics: A method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science.
  publication-title: Reports Prog Phys
– year: 2020
  ident: pcbi.1008489.ref001
  article-title: A new coronavirus associated with human respiratory disease in China
  publication-title: Nature
– year: 2017
  ident: pcbi.1008489.ref034
  article-title: An Efficient Metadynamics-Based Protocol to Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands.
  publication-title: J Chem Inf Model
– year: 2013
  ident: pcbi.1008489.ref054
  article-title: The structural and accessory proteins M, ORF 4a, ORF 4b, and ORF 5 of Middle East respiratory syndrome coronavirus (MERS-CoV) are potent interferon antagonists.
  publication-title: Protein Cell.
  doi: 10.1007/s13238-013-3096-8
– year: 2017
  ident: pcbi.1008489.ref051
  article-title: Development of a reverse transcription quantitative polymerase chain reaction-based assay for broad coverage detection of African and Asian Zika virus lineages
  publication-title: Virol Sin
  doi: 10.1007/s12250-017-3958-y
– year: 2018
  ident: pcbi.1008489.ref029
  article-title: Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition.
  publication-title: J Chem Inf Model.
– year: 1983
  ident: pcbi.1008489.ref040
  article-title: Comparison of simple potential functions for simulating liquid water
  publication-title: J Chem Phys
– year: 2020
  ident: pcbi.1008489.ref011
  article-title: In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing
  publication-title: J Infect Public Health
– year: 2019
  ident: pcbi.1008489.ref021
  article-title: Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations.
  publication-title: J Chem Theory Comput.
– year: 2008
  ident: pcbi.1008489.ref036
  article-title: GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation.
  publication-title: J Chem.
– year: 2008
  ident: pcbi.1008489.ref020
  article-title: Clofarabine combinations as acute myeloid leukemia salvage therapy
  publication-title: Cancer
– year: 2005
  ident: pcbi.1008489.ref025
  article-title: DNA and RNA synthesis: Antifolates.
  publication-title: Chemical Reviews
– year: 2012
  ident: pcbi.1008489.ref050
  article-title: Algorithms for hierarchical clustering: An overview.
  publication-title: Wiley Interdiscip Rev Data Min Knowl Discov
– year: 2020
  ident: pcbi.1008489.ref002
  article-title: Network-based drug repurposing for novel coronavirus 2019-nCoV/SARS-CoV-2.
  publication-title: Cell Discov
– year: 2009
  ident: pcbi.1008489.ref031
  article-title: Software news and updates AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
  publication-title: J Comput Chem
– year: 2005
  ident: pcbi.1008489.ref041
  article-title: GROMACS: Fast, flexible, and free
  publication-title: Journal of Computational Chemistry
– year: 2020
  ident: pcbi.1008489.ref012
  article-title: In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins
  publication-title: J Proteome Res
– year: 2012
  ident: pcbi.1008489.ref045
  article-title: Gnuplot 4.6.
  publication-title: Softw Man
– year: 2020
  ident: pcbi.1008489.ref053
  article-title: The Time Sequences of Oral and Fecal Viral Shedding of Coronavirus Disease 2019 (COVID-19) Patients.
  publication-title: Gastroenterology
– year: 2017
  ident: pcbi.1008489.ref035
  article-title: Dynamic undocking and the quasi-bound state as tools for drug discovery.
  publication-title: Nat Chem.
– year: 2009
  ident: pcbi.1008489.ref016
  article-title: Autodock Vina.
  publication-title: J Comput Chem
– year: 2019
  ident: pcbi.1008489.ref008
  article-title: Structure of the SARS-CoV nsp12 polymerase bound to nsp7 and nsp8 co-factors.
  publication-title: Nat Commun.
– year: 2011
  ident: pcbi.1008489.ref024
  article-title: Evaluation of the pharmacokinetics, preclinical and clinical efficacy of pralatrexate for the treatment of T-cell lymphoma.
  publication-title: Expert Opinion on Drug Metabolism and Toxicology
– year: 2008
  ident: pcbi.1008489.ref026
  article-title: I-TASSER server for protein 3D structure prediction
  publication-title: BMC Bioinformatics
– volume: 178
  start-page: 104786
  year: 2020
  ident: pcbi.1008489.ref004
  article-title: Remdesivir, lopinavir, emetine, and homoharringtonine inhibit SARS-CoV-2 replication in vitro
  publication-title: Antiviral Res
  doi: 10.1016/j.antiviral.2020.104786
– year: 2019
  ident: pcbi.1008489.ref015
  article-title: IVS2vec: A tool of Inverse Virtual Screening based on word2vec and deep learning techniques.
  publication-title: Methods
– year: 2020
  ident: pcbi.1008489.ref009
  article-title: Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods
  publication-title: Acta Pharm Sin B
– year: 2015
  ident: pcbi.1008489.ref055
  article-title: Middle East respiratory syndrome coronavirus ORF4b protein inhibits type i interferon production through both cytoplasmic and nuclear targets.
  publication-title: Sci Rep.
  doi: 10.1038/srep17554
– year: 2015
  ident: pcbi.1008489.ref030
  article-title: PDB-wide collection of binding data: Current status of the PDBbind database
  publication-title: Bioinformatics
– year: 2004
  ident: pcbi.1008489.ref046
  article-title: UCSF Chimera—A visualization system for exploratory research and analysis
  publication-title: J Comput Chem
– year: 1996
  ident: pcbi.1008489.ref047
  article-title: VMD: Visual molecular dynamics
  publication-title: J Mol Graph
– year: 2020
  ident: pcbi.1008489.ref017
  article-title: Hydroxychloroquine and azithromycin as a treatment of COVID-19: results of an open-label non-randomized clinical trial
  publication-title: Int J Antimicrob Agents
– year: 1997
  ident: pcbi.1008489.ref043
  article-title: LINCS: A Linear Constraint Solver for molecular simulations
  publication-title: J Comput Chem
– year: 2002
  ident: pcbi.1008489.ref032
  article-title: Pymol: An open-source molecular graphics tool.
  publication-title: CCP4 Newsl Protein Crystallogr.
– year: 2019
  ident: pcbi.1008489.ref022
  article-title: DeepBindRG: A deep learning based method for estimating effective protein-ligand affinity.
  publication-title: PeerJ
– year: 1938
  ident: pcbi.1008489.ref052
  article-title: A simple method of estimating fifty per cent endpoints
  publication-title: Am J Epidemiol
– volume: 104787
  year: 2020
  ident: pcbi.1008489.ref003
  article-title: The FDA-approved Drug Ivermectin inhibits the replication of SARS-CoV-2 in vitro
  publication-title: Antiviral Res
– year: 2020
  ident: pcbi.1008489.ref007
  article-title: Compassionate Use of Remdesivir for Patients with Severe Covid-19
  publication-title: N Engl J Med
– year: 2020
  ident: pcbi.1008489.ref005
  article-title: Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro.
  publication-title: Cell Research
– year: 2006
  ident: pcbi.1008489.ref039
  article-title: Automatic atom type and bond type perception in molecular mechanical calculations
  publication-title: J Mol Graph Model
– year: 2020
  ident: pcbi.1008489.ref006
  article-title: Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir
  publication-title: Science (80-).
– year: 2014
  ident: pcbi.1008489.ref019
  article-title: Sofosbuvir: A novel treatment option for chronic hepatitis C infection.
  publication-title: J Pharmacol Pharmacother.
– start-page: eabb7498
  year: 2020
  ident: pcbi.1008489.ref010
  article-title: Structure of the RNA-dependent RNA polymerase from COVID-19 virus
  publication-title: Science (80-).
– year: 2019
  ident: pcbi.1008489.ref023
  article-title: Development of new agents for peripheral T-cell lymphoma
  publication-title: Expert Opinion on Biological Therapy
– year: 2020
  ident: pcbi.1008489.ref014
  article-title: In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking.
  publication-title: Mol Inform
– volume: 18
  start-page: 1413
  year: 2008
  ident: pcbi.1008489.ref027
  article-title: Novel HCV NS5B polymerase inhibitors derived from 4-(1′,1′-dioxo-1′,4′-dihydro-1′λ6-benzo [1′,2′,4′]thiadiazin-3′-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: Exploration of 7′-substitution of benzothiadiazine.
  publication-title: Bioorganic Med Chem Lett
  doi: 10.1016/j.bmcl.2008.01.007
– year: 2014
  ident: pcbi.1008489.ref044
  article-title: PLUMED 2: New feathers for an old bird
  publication-title: Comput Phys Commun
– year: 1993
  ident: pcbi.1008489.ref042
  article-title: Particle mesh Ewald: An N·log(N) method for Ewald sums in large systems.
  publication-title: J Chem Phys
– year: 2020
  ident: pcbi.1008489.ref018
  article-title: Should azithromycin be used to treat COVID-19? A rapid review.
  publication-title: BJGP Open.
– year: 2012
  ident: pcbi.1008489.ref028
  article-title: COFACTOR: An accurate comparative algorithm for structure-based protein function annotation
  publication-title: Nucleic Acids Res
– ident: pcbi.1008489.ref048
  doi: 10.1049/cp:20050764
– ident: pcbi.1008489.ref049
– year: 2020
  ident: pcbi.1008489.ref013
  article-title: An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors.
  publication-title: Sci Rep.
– year: 2003
  ident: pcbi.1008489.ref037
  article-title: Generation of accurate protein loop conformations through low-barrier molecular dynamics
  publication-title: Proteins Struct Funct Genet
– year: 2012
  ident: pcbi.1008489.ref038
  article-title: ACPYPE—AnteChamber PYthon Parser interfacE.
  publication-title: BMC Res Notes.
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Snippet The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus poses serious threats to the global public health and leads to worldwide...
[...]four drugs are considered possible interactors of RdRp and selected for further experimental validation, and Pralatrexate is identified as an effective...
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SubjectTerms Acute lymphatic leukemia
Acute lymphoblastic leukemia
Adenosine
Aminopterin - analogs & derivatives
Aminopterin - chemistry
Aminopterin - pharmacology
Amoxicillin
Animals
Antibiotics
Antiviral Agents - pharmacology
Azithromycin
Azithromycin - chemistry
Azithromycin - pharmacology
Binding sites
Biology and life sciences
China
Chlorocebus aethiops
Computer Simulation
Control
Coordination numbers
Coronaviruses
COVID-19
COVID-19 - drug therapy
Deep Learning
Drug discovery
Drug Evaluation, Preclinical - methods
Drug Repositioning
Drugs
Epidemics
Free energy
Hepatitis
Hepatitis C
Hepatitis C virus
Hydrogen bonds
Inhibitors
Innovations
Leukemia
Libraries
Ligands
Liver diseases
Medicine and health sciences
Methods
Molecular Dynamics Simulation
Molecular weight
Nucleotide analogs
Nucleotides
Penicillin
Physical Sciences
Proteins
Replication
Research and Analysis Methods
RNA polymerase
RNA-Dependent RNA Polymerase - antagonists & inhibitors
RNA-Dependent RNA Polymerase - chemistry
RNA-directed RNA polymerase
SARS-CoV-2 - physiology
Severe acute respiratory syndrome
Severe acute respiratory syndrome coronavirus 2
Simulation
Technology application
Vero Cells
Viral diseases
Virus Replication - drug effects
Viruses
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Title A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro
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http://dx.doi.org/10.1371/journal.pcbi.1008489
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