CovidChloroV1, Main, Curation, bibRecord, 001525

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations.

Identifieur interne : 001525 ( Main/Curation ); précédent : 001524; suivant : 001526

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations.

Auteurs : Mohamed Hagar [Arabie saoudite, Égypte] ; Hoda A. Ahmed [Égypte] ; Ghadah Aljohani [Arabie saoudite] ; Omaima A. Alhaddad [Arabie saoudite]

Source :

International journal of molecular sciences [ 1422-0067 ] ; 2020.

RBID : pubmed:32486229

Descripteurs français

English descriptors

KwdEn :
- Amides (chemistry), Amides (pharmacology), Amodiaquine (chemistry), Amodiaquine (pharmacology), Antiviral Agents (chemistry), Antiviral Agents (pharmacology), Binding Sites (MeSH), Coronavirus 3C Proteases (MeSH), Cysteine Endopeptidases (chemistry), Cysteine Endopeptidases (metabolism), Molecular Docking Simulation (MeSH), Protease Inhibitors (chemistry), Protease Inhibitors (pharmacology), Protein Binding (MeSH), Pyrazines (chemistry), Pyrazines (pharmacology), Ribavirin (chemistry), Ribavirin (pharmacology), Viral Nonstructural Proteins (chemistry), Viral Nonstructural Proteins (metabolism).
MESH :
- chemical , chemistry : Amides, Amodiaquine, Antiviral Agents, Cysteine Endopeptidases, Protease Inhibitors, Pyrazines, Ribavirin, Viral Nonstructural Proteins.
- chemical , metabolism : Cysteine Endopeptidases, Viral Nonstructural Proteins.
- chemical , pharmacology : Amides, Amodiaquine, Antiviral Agents, Protease Inhibitors, Pyrazines, Ribavirin.
- Binding Sites, Coronavirus 3C Proteases, Molecular Docking Simulation, Protein Binding.

Abstract

The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease M^pro, because of its essential role in processing the polyproteins that are translated from the viral RNA. In this study, the bioactivity of some selected heterocyclic drugs named Favipiravir (1), Amodiaquine (2), 2'-Fluoro-2'-deoxycytidine (3), and Ribavirin (4) was evaluated as inhibitors and nucleotide analogues for COVID-19 using computational modeling strategies. The density functional theory (DFT) calculations were performed to estimate the thermal parameters, dipole moment, polarizability, and molecular electrostatic potential of the present drugs; additionally, Mulliken atomic charges of the drugs as well as the chemical reactivity descriptors were investigated. The nominated drugs were docked on SARS-CoV-2 main protease (PDB: 6LU7) to evaluate the binding affinity of these drugs. Besides, the computations data of DFT the docking simulation studies was predicted that the Amodiaquine (2) has the least binding energy (-7.77 Kcal/mol) and might serve as a good inhibitor to SARS-CoV-2 comparable with the approved medicines, hydroxychloroquine, and remdesivir which have binding affinity -6.06 and -4.96 Kcal/mol, respectively. The high binding affinity of 2 was attributed to the presence of three hydrogen bonds along with different hydrophobic interactions between the drug and the critical amino acids residues of the receptor. Finally, the estimated molecular electrostatic potential results by DFT were used to illustrate the molecular docking findings. The DFT calculations showed that drug 2 has the highest of lying HOMO, electrophilicity index, basicity, and dipole moment. All these parameters could share with different extent to significantly affect the binding affinity of these drugs with the active protein sites.

DOI: 10.3390/ijms21113922
PubMed: 32486229
PubMed Central: PMC7312990

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Le document en format XML

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<term>Antiviral Agents (chemistry)</term>
<term>Antiviral Agents (pharmacology)</term>
<term>Binding Sites (MeSH)</term>
<term>Coronavirus 3C Proteases (MeSH)</term>
<term>Cysteine Endopeptidases (chemistry)</term>
<term>Cysteine Endopeptidases (metabolism)</term>
<term>Molecular Docking Simulation (MeSH)</term>
<term>Protease Inhibitors (chemistry)</term>
<term>Protease Inhibitors (pharmacology)</term>
<term>Protein Binding (MeSH)</term>
<term>Pyrazines (chemistry)</term>
<term>Pyrazines (pharmacology)</term>
<term>Ribavirin (chemistry)</term>
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<term>Antiviraux (composition chimique)</term>
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<term>Inhibiteurs de protéases (composition chimique)</term>
<term>Inhibiteurs de protéases (pharmacologie)</term>
<term>Liaison aux protéines (MeSH)</term>
<term>Protéines virales non structurales (composition chimique)</term>
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<term>Pyrazines (composition chimique)</term>
<term>Pyrazines (pharmacologie)</term>
<term>Ribavirine (composition chimique)</term>
<term>Ribavirine (pharmacologie)</term>
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<term>Inhibiteurs de protéases</term>
<term>Protéines virales non structurales</term>
<term>Pyrazines</term>
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<term>Protéines virales non structurales</term>
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<term>Amodiaquine</term>
<term>Antiviraux</term>
<term>Inhibiteurs de protéases</term>
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<term>Coronavirus 3C Proteases</term>
<term>Molecular Docking Simulation</term>
<term>Protein Binding</term>
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<front><div type="abstract" xml:lang="en">The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease M<sup>pro</sup>
, because of its essential role in processing the polyproteins that are translated from the viral RNA. In this study, the bioactivity of some selected heterocyclic drugs named Favipiravir (<b>1</b>
), Amodiaquine (<b>2</b>
), 2'-Fluoro-2'-deoxycytidine (<b>3</b>
), and Ribavirin (<b>4</b>
) was evaluated as inhibitors and nucleotide analogues for COVID-19 using computational modeling strategies. The density functional theory (DFT) calculations were performed to estimate the thermal parameters, dipole moment, polarizability, and molecular electrostatic potential of the present drugs; additionally, Mulliken atomic charges of the drugs as well as the chemical reactivity descriptors were investigated. The nominated drugs were docked on SARS-CoV-2 main protease (PDB: 6LU7) to evaluate the binding affinity of these drugs. Besides, the computations data of DFT the docking simulation studies was predicted that the Amodiaquine (<b>2</b>
) has the least binding energy (-7.77 Kcal/mol) and might serve as a good inhibitor to SARS-CoV-2 comparable with the approved medicines, hydroxychloroquine, and remdesivir which have binding affinity -6.06 and -4.96 Kcal/mol, respectively. The high binding affinity of <b>2</b>
 was attributed to the presence of three hydrogen bonds along with different hydrophobic interactions between the drug and the critical amino acids residues of the receptor. Finally, the estimated molecular electrostatic potential results by DFT were used to illustrate the molecular docking findings. The DFT calculations showed that drug <b>2</b>
 has the highest of lying HOMO, electrophilicity index, basicity, and dipole moment. All these parameters could share with different extent to significantly affect the binding affinity of these drugs with the active protein sites.</div>
</front>
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<ArticleTitle>Investigation of Some Antiviral <i>N</i>
-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations.</ArticleTitle>
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<Abstract><AbstractText>The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease M<sup>pro</sup>
, because of its essential role in processing the polyproteins that are translated from the viral RNA. In this study, the bioactivity of some selected heterocyclic drugs named Favipiravir (<b>1</b>
), Amodiaquine (<b>2</b>
), 2'-Fluoro-2'-deoxycytidine (<b>3</b>
), and Ribavirin (<b>4</b>
) was evaluated as inhibitors and nucleotide analogues for COVID-19 using computational modeling strategies. The density functional theory (DFT) calculations were performed to estimate the thermal parameters, dipole moment, polarizability, and molecular electrostatic potential of the present drugs; additionally, Mulliken atomic charges of the drugs as well as the chemical reactivity descriptors were investigated. The nominated drugs were docked on SARS-CoV-2 main protease (PDB: 6LU7) to evaluate the binding affinity of these drugs. Besides, the computations data of DFT the docking simulation studies was predicted that the Amodiaquine (<b>2</b>
) has the least binding energy (-7.77 Kcal/mol) and might serve as a good inhibitor to SARS-CoV-2 comparable with the approved medicines, hydroxychloroquine, and remdesivir which have binding affinity -6.06 and -4.96 Kcal/mol, respectively. The high binding affinity of <b>2</b>
 was attributed to the presence of three hydrogen bonds along with different hydrophobic interactions between the drug and the critical amino acids residues of the receptor. Finally, the estimated molecular electrostatic potential results by DFT were used to illustrate the molecular docking findings. The DFT calculations showed that drug <b>2</b>
 has the highest of lying HOMO, electrophilicity index, basicity, and dipole moment. All these parameters could share with different extent to significantly affect the binding affinity of these drugs with the active protein sites.</AbstractText>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Hagar</LastName>
<ForeName>Mohamed</ForeName>
<Initials>M</Initials>
<AffiliationInfo><Affiliation>Chemistry Department, College of Sciences, Yanbu, Taibah University, Yanbu 30799, Saudi Arabia.</Affiliation>
</AffiliationInfo>
<AffiliationInfo><Affiliation>Chemistry Department, Faculty of Science, Alexandria University, Alexandria 21321, Egypt.</Affiliation>
</AffiliationInfo>
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<Author ValidYN="Y"><LastName>Ahmed</LastName>
<ForeName>Hoda A</ForeName>
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<AffiliationInfo><Affiliation>Department of Chemistry, Faculty of Science, Cairo University, Cairo 12613, Egypt.</Affiliation>
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<ForeName>Ghadah</ForeName>
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<AffiliationInfo><Affiliation>Chemistry Department, College of Sciences, Al-Madina Al-Munawarah, Taibah University, Al-Madina 30002, Saudi Arabia.</Affiliation>
</AffiliationInfo>
</Author>
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<Initials>OA</Initials>
<AffiliationInfo><Affiliation>Chemistry Department, College of Sciences, Al-Madina Al-Munawarah, Taibah University, Al-Madina 30002, Saudi Arabia.</Affiliation>
</AffiliationInfo>
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<ArticleIdList><ArticleId IdType="pubmed">32486229</ArticleId>
<ArticleId IdType="pii">ijms21113922</ArticleId>
<ArticleId IdType="doi">10.3390/ijms21113922</ArticleId>
<ArticleId IdType="pmc">PMC7312990</ArticleId>
</ArticleIdList>
<ReferenceList><Reference><Citation>Nature. 2020 Mar;579(7798):270-273</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32015507</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Cell Res. 2020 Mar;30(3):269-271</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32020029</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Cell Discov. 2020 Mar 18;6:16</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32194981</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Int J Infect Dis. 2020 Apr;93:284-286</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32145466</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Clin Infect Dis. 2020 Mar 09;:</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32150618</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Cell Discov. 2020 Mar 16;6:14</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32194980</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Trends Mol Med. 2016 Nov;22(11):919-921</Citation>
<ArticleIdList><ArticleId IdType="pubmed">27692879</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Interdiscip Sci. 2018 Sep;10(3):525-537</Citation>
<ArticleIdList><ArticleId IdType="pubmed">27696206</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Biochim Biophys Acta. 1985 Mar 20;824(3):233-42</Citation>
<ArticleIdList><ArticleId IdType="pubmed">2982405</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Lancet. 1996 Nov 2;348(9036):1196-201</Citation>
<ArticleIdList><ArticleId IdType="pubmed">8898036</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Eur J Med Chem. 2017 Jan 5;125:975-991</Citation>
<ArticleIdList><ArticleId IdType="pubmed">27816890</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Antiviral Res. 2020 Feb;174:104697</Citation>
<ArticleIdList><ArticleId IdType="pubmed">31863793</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>N Engl J Med. 2020 Feb 20;382(8):727-733</Citation>
<ArticleIdList><ArticleId IdType="pubmed">31978945</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Semin Liver Dis. 1999;19 Suppl 1:17-24</Citation>
<ArticleIdList><ArticleId IdType="pubmed">10349689</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>ACS Cent Sci. 2020 Mar 25;6(3):315-331</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32226821</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Curr Top Med Chem. 2016;16(28):3303-3364</Citation>
<ArticleIdList><ArticleId IdType="pubmed">27150364</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Int J Antimicrob Agents. 2020 May;55(5):105938</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32171740</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Am J Chin Med. 2020;48(3):737-762</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32164424</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>J Pharm Sci. 2019 Jan;108(1):21-25</Citation>
<ArticleIdList><ArticleId IdType="pubmed">30385284</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>J Comput Chem. 2009 Dec;30(16):2785-91</Citation>
<ArticleIdList><ArticleId IdType="pubmed">19399780</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>EXCLI J. 2020 Mar 17;19:400-409</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32210741</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Antiviral Res. 2013 Nov;100(2):446-54</Citation>
<ArticleIdList><ArticleId IdType="pubmed">24084488</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 25;137:306-20</Citation>
<ArticleIdList><ArticleId IdType="pubmed">25228039</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Molecules. 2018 Aug 10;23(8):</Citation>
<ArticleIdList><ArticleId IdType="pubmed">30103417</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Nature. 2016 Mar 17;531(7594):381-5</Citation>
<ArticleIdList><ArticleId IdType="pubmed">26934220</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Nat Commun. 2020 Jan 10;11(1):222</Citation>
<ArticleIdList><ArticleId IdType="pubmed">31924756</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>J Biomol Struct Dyn. 2019 Dec 19;:1-14</Citation>
<ArticleIdList><ArticleId IdType="pubmed">31809642</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>J Mol Graph Model. 2020 Jul;98:107611</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32276176</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Methods Mol Biol. 2019;1878:243-261</Citation>
<ArticleIdList><ArticleId IdType="pubmed">30378081</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Cell Mol Immunol. 2020 May;17(5):555-557</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32235915</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Brief Bioinform. 2017 Jul 1;18(4):682-697</Citation>
<ArticleIdList><ArticleId IdType="pubmed">27296652</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Indian J Ophthalmol. 2020 May;68(5):693-702</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32317431</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>N Engl J Med. 2015 May 14;372(20):1877-9</Citation>
<ArticleIdList><ArticleId IdType="pubmed">25970049</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>Dalton Trans. 2013 Mar 14;42(10):3269-84</Citation>
<ArticleIdList><ArticleId IdType="pubmed">23223752</ArticleId>
</ArticleIdList>
</Reference>
<Reference><Citation>J Med Virol. 2020 May;92(5):479-490</Citation>
<ArticleIdList><ArticleId IdType="pubmed">32052466</ArticleId>
</ArticleIdList>
</Reference>
</ReferenceList>
</PubmedData>
</pubmed>
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Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations.

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations.

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