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dc.contributor.authorMakhlouf, Jawher
dc.contributor.authorEl Bakri, Youness
dc.contributor.authorValkonen, Arto
dc.contributor.authorSaravanan, Kandasamy
dc.contributor.authorAhmad, Sajjad
dc.contributor.authorSmirani, Wajda
dc.date.accessioned2024-02-16T11:40:46Z
dc.date.available2024-02-16T11:40:46Z
dc.date.issued2022
dc.identifier.citationMakhlouf, J., El Bakri, Y., Valkonen, A., Saravanan, K., Ahmad, S., & Smirani, W. (2022). Growth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with zinc transition metal precursor. <i>Polyhedron</i>, <i>222</i>, Article 115937. <a href="https://doi.org/10.1016/j.poly.2022.115937" target="_blank">https://doi.org/10.1016/j.poly.2022.115937</a>
dc.identifier.otherCONVID_147247553
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/93441
dc.description.abstractThe present work undertakes the study of novel thiocyanic complex, which have been obtained due to the interaction of cationic entities with the thiocyanate ligands. In fact, these latter are added to a transition metal leading to the production of novel solid-state complex that was studied and characterized by single crystal X-ray crystallography. However, (C11H18N2O)[Zn(SCN)4] crystallizes in orthorhombic system with the non-centrosymmetric space group P 212121, with the following lattice parameters: a = 8.4726(2) Å, b = 14.6043 (7) Å, c = 17.1927 (14) Å with V = 2127.3 (14) Å3 and Z = 4. Infrared spectrum was registered to revel the vibrational modes of the compound, add to the study of the optical properties using a polar solvent to carry out the UV–visible analysis. Thermogravimetric analysis techniques (TGA) and thermo-differential analysis techniques (DTA) were carried out to account for the thermal decomposition of complex. Furthermore, the antibacterial properties were determined against some bacteria. In order to gain insights into the role of weak molecular interactions in the complex that influence the self-assembly process and crystal packing, Hirshfeld surface analysis and DFT calculation were also performed. Furthermore, molecular docking and molecular dynamic simulations were performed for the compound against different antibacterial targets to identify to which target the compound show the best binding affinity. The MurF enzyme, which catalyzed the last cytoplasmic step of bacterial peptidoglycan synthesis, among the target was revealed to show better interactions with the enzyme and formed strong and stable intermolecular complex.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesPolyhedron
dc.rightsCC BY-NC-ND 4.0
dc.subject.othermetal
dc.subject.otherthiocyanate
dc.subject.othercrystal structure
dc.subject.otherantibacterial activities
dc.subject.otherDFT calculations
dc.subject.othermolecular docking
dc.subject.othermolecular dynamics simulation
dc.titleGrowth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with zinc transition metal precursor
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202402161917
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineOrgaaninen kemiafi
dc.contributor.oppiaineNanoscience Centeren
dc.contributor.oppiaineOrganic Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn0277-5387
dc.relation.volume222
dc.type.versionacceptedVersion
dc.rights.copyright© 2022 Elsevier
dc.rights.accesslevelopenAccessfi
dc.subject.ysosimulointi
dc.subject.ysomolekyylidynamiikka
dc.subject.ysosinkki (metallit)
dc.subject.ysokompleksiyhdisteet
dc.subject.ysoorganometalliyhdisteet
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysokiteet
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p4787
jyx.subject.urihttp://www.yso.fi/onto/yso/p29332
jyx.subject.urihttp://www.yso.fi/onto/yso/p15062
jyx.subject.urihttp://www.yso.fi/onto/yso/p30190
jyx.subject.urihttp://www.yso.fi/onto/yso/p28123
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p15440
dc.rights.urlhttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.relation.doi10.1016/j.poly.2022.115937
dc.type.okmA1


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