Titanium (IV) complexes of some tetra-dentate symmetrical bis-Schiff bases of 1,6-hexanediamine: Synthesis, characterization, and in silico prediction of potential inhibitor against coronavirus (SARS-CoV-2).
Identifieur interne : 000856 ( Main/Corpus ); précédent : 000855; suivant : 000857Titanium (IV) complexes of some tetra-dentate symmetrical bis-Schiff bases of 1,6-hexanediamine: Synthesis, characterization, and in silico prediction of potential inhibitor against coronavirus (SARS-CoV-2).
Auteurs : Mohammad Nasir Uddin ; Md Shaharier Amin ; Md Saifur Rahman ; Sonia Khandaker ; Wahhida Shumi ; Md Atiar Rahman ; Sheikh Mahbubur RahmanSource :
- Applied organometallic chemistry [ 0268-2605 ] ; 2020.
Abstract
Symmetrical bis-Schiff bases (LH 2) have been synthesized by the condensation of 1,6-hexanediamine (hn) and carbonyl or dicarbonyl. One of the synthesized Schiff bases has been subjected to the molecular docking for the prediction of their potentiality against coronavirus (SARS-CoV-2). Molecular docking revealed that tested Schiff base possessed high binding affinity with the receptor protein of SARS CoV-2 compared with hydroxychloroquine (HCQ). The ADMET analysis showed that ligand is non-carcinogenic and less toxic than standard HCQ. Schiff bases acting as dibasic tetra-dentate ligands formed titanium (IV) complexes of the type [TiL(H2O)2Cl2] or [TiL(H2O)2]Cl2 being coordinated through ONNO donor atoms. Ligands and complexes were characterized by the elemental analysis and physicochemical and spectroscopic data including FTIR, 1H NMR, mass spectra, UV-Visible spectra, molar conductance, and magnetic measurement. Optimized structures obtained from quantum chemical calculations supported the formation of complexes. Antibacterial, antifungal, and anti-oxidant activity assessments have been studied for synthesized ligands and complexes.
DOI: 10.1002/aoc.6067
PubMed: 33173252
PubMed Central: PMC7645963
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Rahman</name><affiliation><nlm:affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Khandaker, Sonia" sort="Khandaker, Sonia" uniqKey="Khandaker S" first="Sonia" last="Khandaker">Sonia Khandaker</name><affiliation><nlm:affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Shumi, Wahhida" sort="Shumi, Wahhida" uniqKey="Shumi W" first="Wahhida" last="Shumi">Wahhida Shumi</name><affiliation><nlm:affiliation>Department of Microbiology University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Rahman, Md Atiar" sort="Rahman, Md Atiar" uniqKey="Rahman M" first="Md Atiar" last="Rahman">Md Atiar Rahman</name><affiliation><nlm:affiliation>Department of Biochemistry & Molecular Biology University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Rahman, Sheikh Mahbubur" sort="Rahman, Sheikh Mahbubur" uniqKey="Rahman S" first="Sheikh Mahbubur" last="Rahman">Sheikh Mahbubur Rahman</name><affiliation><nlm:affiliation>UL Laboratories Dhaka Bangladesh.</nlm:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2020">2020</date><idno type="RBID">pubmed:33173252</idno><idno type="pmid">33173252</idno><idno type="doi">10.1002/aoc.6067</idno><idno type="pmc">PMC7645963</idno><idno type="wicri:Area/Main/Corpus">000856</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Corpus" wicri:corpus="PubMed">000856</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Titanium (IV) complexes of some tetra-dentate symmetrical bis-Schiff bases of 1,6-hexanediamine: Synthesis, characterization, and in silico prediction of potential inhibitor against coronavirus (SARS-CoV-2).</title><author><name sortKey="Uddin, Mohammad Nasir" sort="Uddin, Mohammad Nasir" uniqKey="Uddin M" first="Mohammad Nasir" last="Uddin">Mohammad Nasir Uddin</name><affiliation><nlm:affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Amin, Md Shaharier" sort="Amin, Md Shaharier" uniqKey="Amin M" first="Md Shaharier" last="Amin">Md Shaharier Amin</name><affiliation><nlm:affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Rahman, Md Saifur" sort="Rahman, Md Saifur" uniqKey="Rahman M" first="Md Saifur" last="Rahman">Md Saifur Rahman</name><affiliation><nlm:affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Khandaker, Sonia" sort="Khandaker, Sonia" uniqKey="Khandaker S" first="Sonia" last="Khandaker">Sonia Khandaker</name><affiliation><nlm:affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Shumi, Wahhida" sort="Shumi, Wahhida" uniqKey="Shumi W" first="Wahhida" last="Shumi">Wahhida Shumi</name><affiliation><nlm:affiliation>Department of Microbiology University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Rahman, Md Atiar" sort="Rahman, Md Atiar" uniqKey="Rahman M" first="Md Atiar" last="Rahman">Md Atiar Rahman</name><affiliation><nlm:affiliation>Department of Biochemistry & Molecular Biology University of Chittagong Chittagong Bangladesh.</nlm:affiliation></affiliation></author><author><name sortKey="Rahman, Sheikh Mahbubur" sort="Rahman, Sheikh Mahbubur" uniqKey="Rahman S" first="Sheikh Mahbubur" last="Rahman">Sheikh Mahbubur Rahman</name><affiliation><nlm:affiliation>UL Laboratories Dhaka Bangladesh.</nlm:affiliation></affiliation></author></analytic><series><title level="j">Applied organometallic chemistry</title><idno type="ISSN">0268-2605</idno><imprint><date when="2020" type="published">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Symmetrical bis-Schiff bases (LH <sub>2</sub>) have been synthesized by the condensation of 1,6-hexanediamine (hn) and carbonyl or dicarbonyl. One of the synthesized Schiff bases has been subjected to the molecular docking for the prediction of their potentiality against coronavirus (SARS-CoV-2). Molecular docking revealed that tested Schiff base possessed high binding affinity with the receptor protein of SARS CoV-2 compared with hydroxychloroquine (HCQ). The ADMET analysis showed that ligand is non-carcinogenic and less toxic than standard HCQ. Schiff bases acting as dibasic tetra-dentate ligands formed titanium (IV) complexes of the type [TiL(H<sub>2</sub>O)<sub>2</sub>Cl<sub>2</sub>] or [TiL(H<sub>2</sub>O)<sub>2</sub>]Cl<sub>2</sub> being coordinated through ONNO donor atoms. Ligands and complexes were characterized by the elemental analysis and physicochemical and spectroscopic data including FTIR, <sup>1</sup>H NMR, mass spectra, UV-Visible spectra, molar conductance, and magnetic measurement. Optimized structures obtained from quantum chemical calculations supported the formation of complexes. Antibacterial, antifungal, and anti-oxidant activity assessments have been studied for synthesized ligands and complexes.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">33173252</PMID><DateRevised><Year>2020</Year><Month>11</Month><Day>13</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Print">0268-2605</ISSN><JournalIssue CitedMedium="Print"><PubDate><Year>2020</Year><Month>Oct</Month><Day>19</Day></PubDate></JournalIssue><Title>Applied organometallic chemistry</Title><ISOAbbreviation>Appl Organomet Chem</ISOAbbreviation></Journal><ArticleTitle>Titanium (IV) complexes of some tetra-dentate symmetrical bis-Schiff bases of 1,6-hexanediamine: Synthesis, characterization, and in silico prediction of potential inhibitor against coronavirus (SARS-CoV-2).</ArticleTitle><Pagination><MedlinePgn>e6067</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1002/aoc.6067</ELocationID><Abstract><AbstractText>Symmetrical bis-Schiff bases (LH <sub>2</sub>) have been synthesized by the condensation of 1,6-hexanediamine (hn) and carbonyl or dicarbonyl. One of the synthesized Schiff bases has been subjected to the molecular docking for the prediction of their potentiality against coronavirus (SARS-CoV-2). Molecular docking revealed that tested Schiff base possessed high binding affinity with the receptor protein of SARS CoV-2 compared with hydroxychloroquine (HCQ). The ADMET analysis showed that ligand is non-carcinogenic and less toxic than standard HCQ. Schiff bases acting as dibasic tetra-dentate ligands formed titanium (IV) complexes of the type [TiL(H<sub>2</sub>O)<sub>2</sub>Cl<sub>2</sub>] or [TiL(H<sub>2</sub>O)<sub>2</sub>]Cl<sub>2</sub> being coordinated through ONNO donor atoms. Ligands and complexes were characterized by the elemental analysis and physicochemical and spectroscopic data including FTIR, <sup>1</sup>H NMR, mass spectra, UV-Visible spectra, molar conductance, and magnetic measurement. Optimized structures obtained from quantum chemical calculations supported the formation of complexes. Antibacterial, antifungal, and anti-oxidant activity assessments have been studied for synthesized ligands and complexes.</AbstractText><CopyrightInformation>© 2020 John Wiley & Sons, Ltd.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Uddin</LastName><ForeName>Mohammad Nasir</ForeName><Initials>MN</Initials><Identifier Source="ORCID">https://orcid.org/0000-0003-1235-2081</Identifier><AffiliationInfo><Affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Amin</LastName><ForeName>Md Shaharier</ForeName><Initials>MS</Initials><Identifier Source="ORCID">https://orcid.org/0000-0001-7316-2439</Identifier><AffiliationInfo><Affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Rahman</LastName><ForeName>Md Saifur</ForeName><Initials>MS</Initials><Identifier Source="ORCID">https://orcid.org/0000-0003-1738-6950</Identifier><AffiliationInfo><Affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Khandaker</LastName><ForeName>Sonia</ForeName><Initials>S</Initials><Identifier Source="ORCID">https://orcid.org/0000-0003-4025-6230</Identifier><AffiliationInfo><Affiliation>Department of Chemistry University of Chittagong Chittagong Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Shumi</LastName><ForeName>Wahhida</ForeName><Initials>W</Initials><Identifier Source="ORCID">https://orcid.org/0000-0001-7593-6792</Identifier><AffiliationInfo><Affiliation>Department of Microbiology University of Chittagong Chittagong Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Rahman</LastName><ForeName>Md Atiar</ForeName><Initials>MA</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-4902-8923</Identifier><AffiliationInfo><Affiliation>Department of Biochemistry & Molecular Biology University of Chittagong Chittagong Bangladesh.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Rahman</LastName><ForeName>Sheikh Mahbubur</ForeName><Initials>SM</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-2230-4932</Identifier><AffiliationInfo><Affiliation>UL Laboratories Dhaka Bangladesh.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2020</Year><Month>10</Month><Day>19</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>Appl Organomet Chem</MedlineTA><NlmUniqueID>101508588</NlmUniqueID><ISSNLinking>0268-2605</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">anti‐oxidant activity</Keyword><Keyword MajorTopicYN="N">bis‐Schiff bases</Keyword><Keyword MajorTopicYN="N">coronavirus (SARS‐CoV‐2)</Keyword><Keyword MajorTopicYN="N">inhibitors</Keyword><Keyword MajorTopicYN="N">titanium (IV) complexes</Keyword></KeywordList><CoiStatement>The authors declare that they have no conflict of interest.</CoiStatement></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2020</Year><Month>07</Month><Day>18</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2020</Year><Month>09</Month><Day>29</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2020</Year><Month>09</Month><Day>30</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2020</Year><Month>11</Month><Day>11</Day><Hour>5</Hour><Minute>57</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2020</Year><Month>11</Month><Day>12</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2020</Year><Month>11</Month><Day>12</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>aheadofprint</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">33173252</ArticleId><ArticleId IdType="doi">10.1002/aoc.6067</ArticleId><ArticleId IdType="pii">AOC6067</ArticleId><ArticleId IdType="pmc">PMC7645963</ArticleId></ArticleIdList><pmc-dir>pmcsd</pmc-dir>
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