Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach.
Identifieur interne : 000849 ( PubMed/Corpus ); précédent : 000848; suivant : 000850Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach.
Auteurs : Md Mostafijur Rahman ; Md Bayejid Hosen ; M Zakir Hossain Howlader ; Yearul KabirSource :
- Current computer-aided drug design [ 1875-6697 ] ; 2019.
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Protease Inhibitors.
- methods : Drug Evaluation, Preclinical.
- chemical , pharmacology : Protease Inhibitors.
- chemical , toxicity : Protease Inhibitors.
- Biological Availability, Computer Simulation, Drug Design, Molecular Docking Simulation, Solubility, Structure-Activity Relationship.
Abstract
3C-like protease also called the main protease is an essential enzyme for the completion of the life cycle of Middle East Respiratory Syndrome Coronavirus. In our study we predicted compounds which are capable of inhibiting 3C-like protease, and thus inhibit the lifecycle of Middle East Respiratory Syndrome Coronavirus using in silico methods.
DOI: 10.2174/1573409914666180629151906
PubMed: 29956635
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pubmed:29956635Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach.</title><author><name sortKey="Rahman, Md Mostafijur" sort="Rahman, Md Mostafijur" uniqKey="Rahman M" first="Md Mostafijur" last="Rahman">Md Mostafijur Rahman</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Hosen, Md Bayejid" sort="Hosen, Md Bayejid" uniqKey="Hosen M" first="Md Bayejid" last="Hosen">Md Bayejid Hosen</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Howlader, M Zakir Hossain" sort="Howlader, M Zakir Hossain" uniqKey="Howlader M" first="M Zakir Hossain" last="Howlader">M Zakir Hossain Howlader</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Kabir, Yearul" sort="Kabir, Yearul" uniqKey="Kabir Y" first="Yearul" last="Kabir">Yearul Kabir</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2019">2019</date><idno type="RBID">pubmed:29956635</idno><idno type="pmid">29956635</idno><idno type="doi">10.2174/1573409914666180629151906</idno><idno type="wicri:Area/PubMed/Corpus">000849</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000849</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach.</title><author><name sortKey="Rahman, Md Mostafijur" sort="Rahman, Md Mostafijur" uniqKey="Rahman M" first="Md Mostafijur" last="Rahman">Md Mostafijur Rahman</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Hosen, Md Bayejid" sort="Hosen, Md Bayejid" uniqKey="Hosen M" first="Md Bayejid" last="Hosen">Md Bayejid Hosen</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Howlader, M Zakir Hossain" sort="Howlader, M Zakir Hossain" uniqKey="Howlader M" first="M Zakir Hossain" last="Howlader">M Zakir Hossain Howlader</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Kabir, Yearul" sort="Kabir, Yearul" uniqKey="Kabir Y" first="Yearul" last="Kabir">Yearul Kabir</name><affiliation><nlm:affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</nlm:affiliation></affiliation></author></analytic><series><title level="j">Current computer-aided drug design</title><idno type="eISSN">1875-6697</idno><imprint><date when="2019" type="published">2019</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Biological Availability</term><term>Computer Simulation</term><term>Drug Design</term><term>Drug Evaluation, Preclinical (methods)</term><term>Molecular Docking Simulation</term><term>Protease Inhibitors (chemistry)</term><term>Protease Inhibitors (pharmacology)</term><term>Protease Inhibitors (toxicity)</term><term>Solubility</term><term>Structure-Activity Relationship</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Protease Inhibitors</term></keywords><keywords scheme="MESH" qualifier="methods" xml:lang="en"><term>Drug Evaluation, Preclinical</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Protease Inhibitors</term></keywords><keywords scheme="MESH" type="chemical" qualifier="toxicity" xml:lang="en"><term>Protease Inhibitors</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Biological Availability</term><term>Computer Simulation</term><term>Drug Design</term><term>Molecular Docking Simulation</term><term>Solubility</term><term>Structure-Activity Relationship</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">3C-like protease also called the main protease is an essential enzyme for the completion of the life cycle of Middle East Respiratory Syndrome Coronavirus. In our study we predicted compounds which are capable of inhibiting 3C-like protease, and thus inhibit the lifecycle of Middle East Respiratory Syndrome Coronavirus using in silico methods.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">29956635</PMID><DateCompleted><Year>2019</Year><Month>04</Month><Day>08</Day></DateCompleted><DateRevised><Year>2019</Year><Month>04</Month><Day>08</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1875-6697</ISSN><JournalIssue CitedMedium="Internet"><Volume>15</Volume><Issue>1</Issue><PubDate><Year>2019</Year></PubDate></JournalIssue><Title>Current computer-aided drug design</Title><ISOAbbreviation>Curr Comput Aided Drug Des</ISOAbbreviation></Journal><ArticleTitle>Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach.</ArticleTitle><Pagination><MedlinePgn>82-88</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.2174/1573409914666180629151906</ELocationID><Abstract><AbstractText Label="BACKGROUND" NlmCategory="BACKGROUND">3C-like protease also called the main protease is an essential enzyme for the completion of the life cycle of Middle East Respiratory Syndrome Coronavirus. In our study we predicted compounds which are capable of inhibiting 3C-like protease, and thus inhibit the lifecycle of Middle East Respiratory Syndrome Coronavirus using in silico methods.</AbstractText><AbstractText Label="METHODS" NlmCategory="METHODS">Lead like compounds and drug molecules which are capable of inhibiting 3C-like protease was identified by structure-based virtual screening and ligand-based virtual screening method. Further, the compounds were validated through absorption, distribution, metabolism and excretion filtering.</AbstractText><AbstractText Label="RESULTS" NlmCategory="RESULTS">Based on binding energy, ADME properties, and toxicology analysis, we finally selected 3 compounds from structure-based virtual screening (ZINC ID: 75121653, 41131653, and 67266079) having binding energy -7.12, -7.1 and -7.08 Kcal/mol, respectively and 5 compounds from ligandbased virtual screening (ZINC ID: 05576502, 47654332, 04829153, 86434515 and 25626324) having binding energy -49.8, -54.9, -65.6, -61.1 and -66.7 Kcal/mol respectively. All these compounds have good ADME profile and reduced toxicity. Among eight compounds, one is soluble in water and remaining 7 compounds are highly soluble in water. All compounds have bioavailability 0.55 on the scale of 0 to 1. Among the 5 compounds from structure-based virtual screening, 2 compounds showed leadlikeness. All the compounds showed no inhibition of cytochrome P450 enzymes, no blood-brain barrier permeability and no toxic structure in medicinal chemistry profile. All the compounds are not a substrate of P-glycoprotein.</AbstractText><AbstractText Label="CONCLUSION" NlmCategory="CONCLUSIONS">Our predicted compounds may be capable of inhibiting 3C-like protease but need some further validation in wet lab.</AbstractText><CopyrightInformation>Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Rahman</LastName><ForeName>Md Mostafijur</ForeName><Initials>MM</Initials><AffiliationInfo><Affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Hosen</LastName><ForeName>Md Bayejid</ForeName><Initials>MB</Initials><AffiliationInfo><Affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Howlader</LastName><ForeName>M Zakir Hossain</ForeName><Initials>MZH</Initials><AffiliationInfo><Affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Kabir</LastName><ForeName>Yearul</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United Arab Emirates</Country><MedlineTA>Curr Comput Aided Drug Des</MedlineTA><NlmUniqueID>101265750</NlmUniqueID><ISSNLinking>1573-4099</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D011480">Protease Inhibitors</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName UI="D001682" MajorTopicYN="N">Biological Availability</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D003198" MajorTopicYN="Y">Computer Simulation</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D015195" MajorTopicYN="Y">Drug Design</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D004353" MajorTopicYN="N">Drug Evaluation, Preclinical</DescriptorName><QualifierName UI="Q000379" MajorTopicYN="Y">methods</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D062105" MajorTopicYN="N">Molecular Docking Simulation</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D011480" MajorTopicYN="N">Protease Inhibitors</DescriptorName><QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName><QualifierName UI="Q000494" MajorTopicYN="Y">pharmacology</QualifierName><QualifierName UI="Q000633" MajorTopicYN="N">toxicity</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D012995" MajorTopicYN="N">Solubility</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D013329" MajorTopicYN="N">Structure-Activity Relationship</DescriptorName></MeshHeading></MeshHeadingList><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">3C-like protease</Keyword><Keyword MajorTopicYN="N">ADME</Keyword><Keyword MajorTopicYN="N">MERS-CoV</Keyword><Keyword MajorTopicYN="N">ligand-based virtual screening</Keyword><Keyword MajorTopicYN="N">molecular
docking</Keyword><Keyword MajorTopicYN="N">structure-based virtual screening.</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2017</Year><Month>11</Month><Day>11</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2018</Year><Month>06</Month><Day>04</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2018</Year><Month>06</Month><Day>20</Day></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2018</Year><Month>6</Month><Day>30</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2019</Year><Month>4</Month><Day>9</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2018</Year><Month>6</Month><Day>30</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">29956635</ArticleId><ArticleId IdType="pii">CAD-EPUB-91393</ArticleId><ArticleId IdType="doi">10.2174/1573409914666180629151906</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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