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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<author><name sortKey="Uddin, Mohammad Nasir" sort="Uddin, Mohammad Nasir" uniqKey="Uddin M" first="Mohammad Nasir" last="Uddin">Mohammad Nasir Uddin</name>
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<author><name sortKey="Shumi, Wahhida" sort="Shumi, Wahhida" uniqKey="Shumi W" first="Wahhida" last="Shumi">Wahhida Shumi</name>
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<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>
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<author><name sortKey="Rahman, Sheikh Mahbubur" sort="Rahman, Sheikh Mahbubur" uniqKey="Rahman S" first="Sheikh Mahbubur" last="Rahman">Sheikh Mahbubur Rahman</name>
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<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>
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<author><name sortKey="Amin, Md Shaharier" sort="Amin, Md Shaharier" uniqKey="Amin M" first="Md Shaharier" last="Amin">Md Shaharier Amin</name>
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<author><name sortKey="Rahman, Md Saifur" sort="Rahman, Md Saifur" uniqKey="Rahman M" first="Md Saifur" last="Rahman">Md Saifur Rahman</name>
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<author><name sortKey="Khandaker, Sonia" sort="Khandaker, Sonia" uniqKey="Khandaker S" first="Sonia" last="Khandaker">Sonia Khandaker</name>
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<author><name sortKey="Shumi, Wahhida" sort="Shumi, Wahhida" uniqKey="Shumi W" first="Wahhida" last="Shumi">Wahhida Shumi</name>
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<author><name sortKey="Rahman, Md Atiar" sort="Rahman, Md Atiar" uniqKey="Rahman M" first="Md Atiar" last="Rahman">Md Atiar Rahman</name>
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<author><name sortKey="Rahman, Sheikh Mahbubur" sort="Rahman, Sheikh Mahbubur" uniqKey="Rahman S" first="Sheikh Mahbubur" last="Rahman">Sheikh Mahbubur Rahman</name>
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<series><title level="j">Applied organometallic chemistry</title>
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<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>
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<pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">33173252</PMID>
<DateRevised><Year>2020</Year>
<Month>11</Month>
<Day>13</Day>
</DateRevised>
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<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>
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<ISSNLinking>0268-2605</ISSNLinking>
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<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>
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<CoiStatement>The authors declare that they have no conflict of interest.</CoiStatement>
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