Potential of turmeric-derived compounds against RNA‐dependent RNA polymerase of SARS‐CoV‐2: An in-silico approach
Rahul Singh, Vijay Kumar Bhardwaj, Rituraj Purohit
Computers in Biology and Medicine, doi:10.1016/j.compbiomed.2021.104965
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References
Bhardwaj, Singh, Das, Purohit, Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs, Comput. Biol. Med,
doi:10.1016/j.compbiomed.2020.104117Bhardwaj, Singh, Sharma, Rajendran, Purohit et al., Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors, J. Biomol. Struct. Dyn,
doi:10.1080/07391102.2020.1766572Chan, Yuan, Kok, To, Chu et al., A familial cluster of pneumonia associated with the 2019 novel coronavirus indicating person-to-person transmission: a study of a family cluster, Lancet,
doi:10.1016/S0140-6736(20)30154-9Chen, Zhou, Dong, Qu, Gong et al., Epidemiological and clinical characteristics of 99 cases of 2019 novel coronavirus pneumonia in Wuhan, China: a descriptive study, Lancet,
doi:10.1016/S0140-6736(20Darden, York, Pedersen, Particle mesh Ewald: An N•log(N) method for Ewald sums in large systems, J. Chem. Phys,
doi:10.1063/1.464397Ebrahimi, Ansari, Hosseyni Moghaddam, Ebrahimi, Salehi et al., In silico investigation on the inhibitory effect of fungal secondary metabolites on RNA dependent RNA polymerase of SARS-CoV-II: A docking and molecular dynamic simulation study, Comput. Biol. Med,
doi:10.1016/J.COMPBIOMED.2021.104613Gao, Yan, Huang, Liu, Zhao et al., Structure of the RNAdependent RNA polymerase from COVID-19 virus, Science,
doi:10.1126/science.abb7498Gong, Peersen, Structural basis for active site closure by the poliovirus RNAdependent RNA polymerase, Proc. Natl. Acad. Sci. U. S. A,
doi:10.1073/pnas.1007626107Gordon, Tchesnokov, Woolner, Perry, Feng et al., Remdesivir is a direct-acting antiviral that inhibits RNA-dependent RNA polymerase from severe acute respiratory syndrome coronavirus 2 with high potency, J. Biol. Chem,
doi:10.1074/jbc.RA120.013679Hess, Bekker, Berendsen, Fraaije, LINCS: A Linear Constraint Solver for molecular simulations, J. Comput. Chem
Holshue, Debolt, Lindquist, Lofy, Wiesman et al., First Case of 2019 Novel Coronavirus in the United States, N. Engl. J. Med,
doi:10.1056/nejmoa2001191Hosseini, Chen, Xiao, Wang, Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs, Precis, Clin. Med,
doi:10.1093/pcmedi/pbab001Koulgi, Jani, Mallikarjunachari Uppuladinne, Sonavane, Joshi, Natural plant products as potential inhibitors of RNA dependent RNA polymerase of Severe Acute Respiratory Syndrome Coronavirus-2, PLoS One,
doi:10.1371/journal.pone.0251801Kumar, Bhardwaj, Singh, Purohit, Explicit-solvent molecular dynamics simulations revealed conformational regain and aggregation inhibition of I113T SOD1 by Himalayan bioactive molecules, J. Mol. Liq,
doi:10.1016/j.molliq.2021.116798Kumari, Kumar, Lynn, G-mmpbsa -A GROMACS tool for high-throughput MM-PBSA calculations, J. Chem. Inf. Model,
doi:10.1021/ci500020mLehmann, Gulyaeva, Zevenhoven-Dobbe, Janssen, Ruben et al., Discovery of an essential nucleotidylating activity associated with a newly delineated conserved domain in the RNA polymerase-containing protein of all nidoviruses, Nucleic Acids Res,
doi:10.1093/nar/gkv838Mcdonald, RNA synthetic mechanisms employed by diverse families of RNA viruses, Wiley Interdiscip. Rev. RNA,
doi:10.1002/wrna.1164Moghadamtousi, Abdul Kadir, Hassandarvish, Tajik, Abubakar et al., A review on antibacterial, antiviral, and antifungal activity of curcumin, Biomed Res. Int,
doi:10.1155/2014/186864Mounce, Cesaro, Carrau, Vallet, Vignuzzi, Curcumin inhibits Zika and chikungunya virus infection by inhibiting cell binding, Antiviral Res,
doi:10.1016/j.antiviral.2017.03.014Parrinello, Rahman, Polymorphic transitions in single crystals: A new molecular dynamics method, J. Appl. Phys,
doi:10.1063/1.328693Rajagopal, Varakumar, Baliwada, Byran, Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach, Futur. J. Pharm. Sci,
doi:10.1186/s43094-020-00126-xShannon, Le, Selisko, Eydoux, Alvarez et al., Remdesivir and SARS-CoV-2: Structural requirements at both nsp12 RdRp and nsp14 Exonuclease active-sites, Antiviral Res,
doi:10.1016/j.antiviral.2020.104793Sharma, Bhardwaj, Singh, Rajendran, Purohit et al., An in-silico evaluation of different bioactive molecules of Tea for their inhibition potency against non structural protein-15 of SARS-CoV-2, Food Chem,
doi:10.1016/j.foodchem.2020.128933Singh, Bhardwaj, Das, Purohit, A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2, Comput. Biol. Med,
doi:10.1016/j.compbiomed.2021.104555Singh, Bhardwaj, Sharma, Kumar, Purohit, Identification of potential plant bioactive as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors, Comput. Biol. Med,
doi:10.1016/J.COMPBIOMED.2021Singh, Bhardwaj, Sharma, Purohit, Kumar, In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors, J. Tradit. Complement. Med,
doi:10.1016/j.jtcme.2021.05.005Skariyachan, Gopal, Muddebihalkar, Uttarkar, Niranjan, Structural insights on the interaction potential of natural leads against major protein targets of SARS-CoV-2: Molecular modelling, docking and dynamic simulation studies, Comput. Biol. Med,
doi:10.1016/J.COMPBIOMED.2021.104325Studio, Dassault Systemes BIOVIA
Subissi, Posthuma, Collet, Zevenhoven-Dobbe, Gorbalenya et al., One severe acute respiratory syndrome coronavirus protein complex integrates processive RNA polymerase and exonuclease activities, Proc. Natl. Acad. Sci. U. S. A,
doi:10.1073/pnas.1323705111Umashankar, Deshpande, Hegde, Singh, Chattopadhyay, Phytochemical Moieties From Indian Traditional Medicine for Targeting Dual Hotspots on SARS-CoV-2
Van Der, Spoel, Lindahl, Hess, Groenhof et al., GROMACS: Fast, flexible, and free, J. Comput. Chem,
doi:10.1002/jcc.20291Vanommeslaeghe, Hatcher, Acharya, Kundu, Zhong et al., CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields, J. Comput. Chem,
doi:10.1002/jcc.21367.JournalPre-proofWang, Cao, Zhang, Yang, Liu et al., Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro, Cell Res,
doi:10.1038/s41422-020-0282-0Yin, Mao, Luan, Shen, Shen et al., Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir, Science,
doi:10.1126/science.abc1560Zheng, Frisch, Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians, J. Chem. Theory Comput,
doi:10.1021/acs.jctc.7b00719{ 'indexed': {'date-parts': [[2023, 3, 26]], 'date-time': '2023-03-26T22:59:28Z', 'timestamp': 1679871568424},
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'article-title': 'Remdesivir is a direct-acting antiviral that inhibits RNA-dependent RNA '
'polymerase from severe acute respiratory syndrome coronavirus 2 with '
'high potency',
'volume': '295',
'author': 'Gordon',
'year': '2020',
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'doi-asserted-by': 'crossref',
'first-page': '1499',
'DOI': '10.1126/science.abc1560',
'article-title': 'Structural basis for inhibition of the RNA-dependent RNA polymerase '
'from SARS-CoV-2 by remdesivir',
'volume': '368',
'author': 'Yin',
'year': '2020',
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'doi-asserted-by': 'crossref',
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'article-title': 'One severe acute respiratory syndrome coronavirus protein complex '
'integrates processive RNA polymerase and exonuclease activities',
'volume': '111',
'author': 'Subissi',
'year': '2014',
'journal-title': 'Proc. Natl. Acad. Sci. U.S.A.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib6',
'doi-asserted-by': 'crossref',
'first-page': '351',
'DOI': '10.1002/wrna.1164',
'article-title': 'RNA synthetic mechanisms employed by diverse families of RNA viruses',
'volume': '4',
'author': 'Mcdonald',
'year': '2013',
'journal-title': 'Wiley Interdiscip. Rev. RNA.'},
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'doi-asserted-by': 'crossref',
'first-page': '8416',
'DOI': '10.1093/nar/gkv838',
'article-title': 'Discovery of an essential nucleotidylating activity associated with a '
'newly delineated conserved domain in the RNA polymerase-containing '
'protein of all nidoviruses',
'volume': '43',
'author': 'Lehmann',
'year': '2015',
'journal-title': 'Nucleic Acids Res.'},
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'doi-asserted-by': 'crossref',
'DOI': '10.1038/s41467-019-10280-3',
'article-title': 'Structure of the SARS-CoV nsp12 polymerase bound to nsp7 and nsp8 '
'co-factors',
'volume': '10',
'author': 'Kirchdoerfer',
'year': '2019',
'journal-title': 'Nat. Commun.'},
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'doi-asserted-by': 'crossref',
'first-page': '22505',
'DOI': '10.1073/pnas.1007626107',
'article-title': 'Structural basis for active site closure by the poliovirus '
'RNA-dependent RNA polymerase',
'volume': '107',
'author': 'Gong',
'year': '2010',
'journal-title': 'Proc. Natl. Acad. Sci. U.S.A.'},
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'doi-asserted-by': 'crossref',
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'volume': '178',
'author': 'Shannon',
'year': '2020',
'journal-title': 'Antivir. Res.'},
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'doi-asserted-by': 'crossref',
'first-page': '269',
'DOI': '10.1038/s41422-020-0282-0',
'article-title': 'Remdesivir and chloroquine effectively inhibit the recently emerged '
'novel coronavirus (2019-nCoV) in vitro',
'volume': '30',
'author': 'Wang',
'year': '2020',
'journal-title': 'Cell Res.'},
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'doi-asserted-by': 'crossref',
'first-page': '929',
'DOI': '10.1056/NEJMoa2001191',
'article-title': 'First case of 2019 novel coronavirus in the United States, N',
'volume': '382',
'author': 'Holshue',
'year': '2020',
'journal-title': 'Engl. J. Med.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib13',
'doi-asserted-by': 'crossref',
'DOI': '10.1155/2014/186864',
'article-title': 'A review on antibacterial, antiviral, and antifungal activity of '
'curcumin',
'volume': '2014',
'author': 'Zorofchian Moghadamtousi',
'year': '2014',
'journal-title': 'BioMed Res. Int.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib14',
'doi-asserted-by': 'crossref',
'first-page': '148',
'DOI': '10.1016/j.antiviral.2017.03.014',
'article-title': 'Curcumin inhibits Zika and chikungunya virus infection by inhibiting '
'cell binding',
'volume': '142',
'author': 'Mounce',
'year': '2017',
'journal-title': 'Antivir. Res.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib15',
'doi-asserted-by': 'crossref',
'first-page': '1069',
'DOI': '10.1080/00032719.2012.751541',
'article-title': 'Biochemical composition of curcuma longa L. Accessions',
'volume': '46',
'author': 'Niranjan',
'year': '2013',
'journal-title': 'Anal. Lett.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib16',
'doi-asserted-by': 'crossref',
'first-page': '20091',
'DOI': '10.3390/molecules191220091',
'article-title': 'The chemistry of curcumin: from extraction to therapeutic agent',
'volume': '19',
'author': 'Priyadarsini',
'year': '2014',
'journal-title': 'Molecules'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib17',
'doi-asserted-by': 'crossref',
'first-page': '6424',
'DOI': '10.1021/acs.jctc.7b00719',
'article-title': 'Efficient geometry minimization and transition structure optimization '
'using interpolated potential energy surfaces and iteratively updated '
'hessians',
'volume': '13',
'author': 'Zheng',
'year': '2017',
'journal-title': 'J. Chem. Theor. Comput.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib18',
'first-page': '98',
'article-title': 'Dassault systemes BIOVIA, discovery studio modelling environment, '
'release 4.5',
'author': 'Studio',
'year': '2015',
'journal-title': 'Accelrys Softw. Inc.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib19',
'first-page': '671',
'article-title': 'CHARMM general force field: a force field for drug-like molecules '
'compatible with the CHARMM all-atom additive biological force fields',
'volume': '31',
'author': 'Vanommeslaeghe',
'year': '2010',
'journal-title': 'J. Comput. Chem.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib20',
'doi-asserted-by': 'crossref',
'first-page': '1701',
'DOI': '10.1002/jcc.20291',
'article-title': 'GROMACS: fast, flexible, and free',
'volume': '26',
'author': 'Van Der Spoel',
'year': '2005',
'journal-title': 'J. Comput. Chem.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib21',
'doi-asserted-by': 'crossref',
'first-page': '7182',
'DOI': '10.1063/1.328693',
'article-title': 'Polymorphic transitions in single crystals: a new molecular dynamics '
'method',
'volume': '52',
'author': 'Parrinello',
'year': '1981',
'journal-title': 'J. Appl. Phys.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib22',
'doi-asserted-by': 'crossref',
'first-page': '1463',
'DOI': '10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H',
'article-title': 'LINCS: a linear constraint solver for molecular simulations',
'volume': '18',
'author': 'Hess',
'year': '1997',
'journal-title': 'J. Comput. Chem.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib23',
'doi-asserted-by': 'crossref',
'first-page': '10089',
'DOI': '10.1063/1.464397',
'article-title': 'Particle mesh Ewald: an N·log(N) method for Ewald sums in large systems',
'volume': '98',
'author': 'Darden',
'year': '1993',
'journal-title': 'J. Chem. Phys.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib24',
'doi-asserted-by': 'crossref',
'first-page': '1951',
'DOI': '10.1021/ci500020m',
'article-title': 'G-mmpbsa -A GROMACS tool for high-throughput MM-PBSA calculations',
'volume': '54',
'author': 'Kumari',
'year': '2014',
'journal-title': 'J. Chem. Inf. Model.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib25',
'doi-asserted-by': 'crossref',
'first-page': '1068',
'DOI': '10.3389/fphar.2021.675287',
'article-title': 'Curcumin as a potential treatment for COVID-19',
'volume': '12',
'author': 'Rattis',
'year': '2021',
'journal-title': 'Front. Pharmacol.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib26',
'doi-asserted-by': 'crossref',
'first-page': '1',
'DOI': '10.1186/s43094-020-00126-x',
'article-title': 'Activity of phytochemical constituents of Curcuma longa (turmeric) and '
'Andrographis paniculata against coronavirus (COVID-19): an in silico '
'approach',
'volume': '6',
'author': 'Rajagopal',
'year': '2020',
'journal-title': 'Futur. J. Pharm. Sci.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib27',
'doi-asserted-by': 'crossref',
'DOI': '10.3389/fmed.2021.672629',
'article-title': 'Phytochemical moieties from Indian traditional medicine for targeting '
'dual hotspots on SARS-CoV-2 spike protein: an integrative in-silico '
'approach',
'volume': '8',
'author': 'Umashankar',
'year': '2021',
'journal-title': 'Front. Med.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib28',
'doi-asserted-by': 'crossref',
'DOI': '10.1016/j.compbiomed.2021.104631',
'article-title': 'Identification of potential plant bioactive as SARS-CoV-2 Spike protein '
'and human ACE2 fusion inhibitors',
'volume': '136',
'author': 'Singh',
'year': '2021',
'journal-title': 'Comput. Biol. Med.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib29',
'doi-asserted-by': 'crossref',
'first-page': '154',
'DOI': '10.1038/s41586-020-2368-8',
'article-title': 'Structure of replicating SARS-CoV-2 polymerase',
'volume': '584',
'author': 'Hillen',
'year': '2020',
'journal-title': 'Nature'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib30',
'doi-asserted-by': 'crossref',
'first-page': '779',
'DOI': '10.1126/science.abb7498',
'article-title': 'Structure of the RNA-dependent RNA polymerase from COVID-19 virus',
'volume': '368',
'author': 'Gao',
'year': '2020',
'journal-title': 'Science'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib31',
'doi-asserted-by': 'crossref',
'first-page': '645',
'DOI': '10.3389/fmed.2021.684020',
'article-title': 'Bioactive molecules of Tea as potential inhibitors for RNA-dependent '
'RNA polymerase of SARS-CoV-2',
'volume': '8',
'author': 'Bhardwaj',
'year': '2021',
'journal-title': 'Front. Med.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib32',
'doi-asserted-by': 'crossref',
'article-title': 'Explicit-solvent molecular dynamics simulations revealed conformational '
'regain and aggregation inhibition of I113T SOD1 by Himalayan bioactive '
'molecules',
'author': 'Kumar',
'year': '2021',
'journal-title': 'J. Mol. Liq.',
'DOI': '10.1016/j.molliq.2021.116798'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib33',
'doi-asserted-by': 'crossref',
'DOI': '10.1016/j.compbiomed.2020.104117',
'article-title': 'Evaluation of acridinedione analogs as potential SARS-CoV-2 main '
'protease inhibitors and their comparison with repurposed anti-viral '
'drugs',
'volume': '128',
'author': 'Bhardwaj',
'year': '2021',
'journal-title': 'Comput. Biol. Med.'},
{ 'key': '10.1016/j.compbiomed.2021.104965_bib34',
'article-title': 'A computational approach for rational discovery of inhibitors for '
'non-structural protein 1 of SARS-CoV-2, Comput',
'author': 'Singh',
'year': '2021',
'journal-title': 'Biol. Med.'},
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'promising SARS-CoV-2 drugs, Precis',
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'docking and dynamic simulation studies',
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'author': 'Skariyachan',
'year': '2021',
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