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<PubmedArticle><MedlineCitation Status="MEDLINE" Owner="NLM" IndexingMethod="Automated"><PMID Version="1">36868022</PMID><DateCompleted><Year>2023</Year><Month>04</Month><Day>04</Day></DateCompleted><DateRevised><Year>2023</Year><Month>04</Month><Day>04</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1873-3557</ISSN><JournalIssue CitedMedium="Internet"><Volume>294</Volume><PubDate><Year>2023</Year><Month>Jun</Month><Day>05</Day></PubDate></JournalIssue><Title>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</Title><ISOAbbreviation>Spectrochim Acta A Mol Biomol Spectrosc</ISOAbbreviation></Journal><ArticleTitle>Quantum chemical, spectroscopic and molecular docking studies on methyl 2-chloro-6-methyl pyridine-4-carboxylate: A potential inhibitor for irritable bowel syndrome.</ArticleTitle><Pagination><StartPage>122544</StartPage><MedlinePgn>122544</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1016/j.saa.2023.122544</ELocationID><ELocationID EIdType="pii" ValidYN="Y">S1386-1425(23)00229-9</ELocationID><Abstract><AbstractText>The methyl 2-chloro-6-methyl pyridine-4-carboxylate (MCMP) was studied using quantum chemical density functional theory (DFT) approach. The DFT/B3LYP method with cc-pVTZ basis set was employed to obtain the optimized stable structure and vibrational frequencies. The potential energy distribution (PED) calculations were used to assign the vibrational bands. The <sup>13</sup>C NMR spectrum of MCMP molecule was simulated by the Gauge-Invariant-atomic orbital (GIAO) method using DMSO solution and the corresponding chemical shift values were calculated and observed. The maximum absorption wavelength was obtained using TD-DFT method and were compared with the experimental values. The bioactive nature of the MCMP compound was identified using the FMO analysis. The possible sites of electrophilic and nucleophilic attack were predicted using the MEP analysis and local descriptor analysis. The pharmaceutical activity of the MCMP molecule is validated through the NBO analysis. The molecular docking analysis confirms that the MCMP molecule can be used in the drug designing for the treatment of irritable bowel syndrome (IBS).</AbstractText><CopyrightInformation>Copyright &#xa9; 2023. Published by Elsevier B.V.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Pandimeena</LastName><ForeName>G</ForeName><Initials>G</Initials><AffiliationInfo><Affiliation>P.G., Research Department of Physics, N.M.S.S.V.N. College, Madurai 625019, Tamil Nadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Mathavan</LastName><ForeName>T</ForeName><Initials>T</Initials><AffiliationInfo><Affiliation>P.G., Research Department of Physics, N.M.S.S.V.N. College, Madurai 625019, Tamil Nadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>James Jebaseelan Samuel</LastName><ForeName>E</ForeName><Initials>E</Initials><AffiliationInfo><Affiliation>Department of Physics, School of Advanced Sciences, Vellore Institute of Technology (VIT) university, Vellore, Tamilnadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Milton Franklin Benial</LastName><ForeName>A</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>P.G., Research Department of Physics, N.M.S.S.V.N. College, Madurai 625019, Tamil Nadu, India. Electronic address: miltonfranklin@yahoo.com.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2023</Year><Month>02</Month><Day>25</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>Spectrochim Acta A Mol Biomol Spectrosc</MedlineTA><NlmUniqueID>9602533</NlmUniqueID><ISSNLinking>1386-1425</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D004364">Pharmaceutical Preparations</NameOfSubstance></Chemical><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D011725">Pyridines</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName UI="D006801" MajorTopicYN="N">Humans</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D062105" MajorTopicYN="N">Molecular Docking Simulation</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D008958" MajorTopicYN="N">Models, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D008968" MajorTopicYN="N">Molecular Conformation</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D043183" MajorTopicYN="Y">Irritable Bowel Syndrome</DescriptorName><QualifierName UI="Q000188" MajorTopicYN="N">drug therapy</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D013059" MajorTopicYN="N">Spectrum Analysis, Raman</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D013816" MajorTopicYN="N">Thermodynamics</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D013056" MajorTopicYN="N">Spectrophotometry, Ultraviolet</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D017550" MajorTopicYN="N">Spectroscopy, Fourier Transform Infrared</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D004364" MajorTopicYN="N">Pharmaceutical Preparations</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D011725" MajorTopicYN="N">Pyridines</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D011789" MajorTopicYN="N">Quantum Theory</DescriptorName></MeshHeading></MeshHeadingList><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">DFT</Keyword><Keyword MajorTopicYN="N">Irritable bowel syndrome</Keyword><Keyword MajorTopicYN="N">Methyl 2-chloro-6-methyl pyridine-4-carboxylate</Keyword><Keyword MajorTopicYN="N">NMR</Keyword></KeywordList><CoiStatement>Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.</CoiStatement></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2022</Year><Month>11</Month><Day>5</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2023</Year><Month>2</Month><Day>7</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2023</Year><Month>2</Month><Day>20</Day></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2023</Year><Month>4</Month><Day>4</Day><Hour>6</Hour><Minute>42</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2023</Year><Month>3</Month><Day>4</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2023</Year><Month>3</Month><Day>3</Day><Hour>18</Hour><Minute>12</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">36868022</ArticleId><ArticleId IdType="doi">10.1016/j.saa.2023.122544</ArticleId><ArticleId IdType="pii">S1386-1425(23)00229-9</ArticleId></ArticleIdList></PubmedData></PubmedArticle></PubmedArticleSet>