Crystal growth, morphological, mechanical, spectroscopic studies, optical properties, molecular docking, ADME/T, Hirshfeld surfaces analysis and theoretical calculations of hybrid organic-inorganic phosphate compound

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dc.contributor.authorRafik, Abdellatif
dc.contributor.authorTuzun, Burak
dc.contributor.authorZouihri, Hafid
dc.contributor.authorEL Ammari, Lahcen
dc.contributor.authorSafi, Zaki S.
dc.contributor.authorWazzan, Nuha A.
dc.contributor.authorGuedira, Taoufiq
dc.date.accessioned2024-10-26T18:11:19Z
dc.date.available2024-10-26T18:11:19Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractMolecular organic-inorganic single crystals of 4-carboxyanilinium dihydrogenphosphate [4-CADP] have been grown by the slow evaporation technique. The crystal structure was re-investigated by single-crystal X ray diffraction (SCXRD) analysis without signifiant differences from the previous study. 3D Hirshfeld surface and 2D fingerprint plot studies were performed to understand the intermolecular interactions of the 4-CADP crystal in graphical representation. Functional groups identification was studied with FT-IR spectroscopy. High trans-parency and a wide band gap of 5.44 eV were observed with UV-Vis spectroscopy. Geometrical structure of the 4-CADP compound was performed using the Density Function Theory (DFT) method at the B3LYP/3-21G and PBEPBE/3-21G levels of theory, along with the HF/3-21G basis set. The equilibrium geometry, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and molecular electrostatic potential map (MEP) were also calculated and presented. MEP a visual representation of the chemically active sites and comparative reactivity of atoms. Results revealed O-HMIDLINE HORIZONTAL ELLIPSISO and N-HMIDLINE HORIZONTAL ELLIPSISO contacts have the largest impact the Hirshfeld surface. The mechanical properties of the 4-CADP crystal were studied experimentally Vicker's microhardness technique, which revealed that the grown crystal belonged to the softer category. 4-CADP crystal void estimation reveals the mechanical strength and porosity of the material.Last, it was tried to compare the biological activities of the studied hybrid molecule against enzymes: the crystal structure of acetylcholinesterase (AChE) (PDB ID: 4M0E), the crystal structure of butyrylcholinesterase (BChE) (PDB ID: 5NN0), crystal structure of alpha-galactosidase (alpha-Gly) (PDB ID: 1T0O), crystal structure of human carbonic anhydrase I (hCA I) (PDB ID: 2CAB), and the crystal structure of human carbonic anhydrase II (hCA II) (PDB ID: 5AML). Afterwards, ADME/T analysis was performed to predict the effects of molecules on human metabolism.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cum-huriyet University (CUBAP) [RGD-020]
dc.description.sponsorshipAuthors would like to thank the University IbnTofail, Kenitra, Morocco, for financial support. The authors also would like to thank CAC-Cadi Ayyad University for the help with MEB-EDAX.acknowledges King AbdulazizUniversity's HighPerformance Computing Center (Aziz Supercomputer) (http://hpc.kau.edu.sa) for supporting the group with the computational work and The numerical calculations reported in this paper were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) . This work was supported by the Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) under the project number RGD-020.r paper were fully/partially performed at TUBITAK ULAKBIM, High Per-formance and Grid Computing Center (TRUBA resources) . This work was supported by the Scientific Research Project Fund of Sivas Cum-huriyet University (CUBAP) under the project number RGD-020.
dc.identifier.doi10.1016/j.inoche.2023.111828
dc.identifier.issn1387-7003
dc.identifier.issn1879-0259
dc.identifier.scopus2-s2.0-85179932195
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.inoche.2023.111828
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30615
dc.identifier.volume160
dc.identifier.wosWOS:001138060900001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofInorganic Chemistry Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectHybrid organic-inorganic
dc.subjectCrystal structure
dc.subjectHirshfeld surface analysis
dc.subjectDFT calculations
dc.subjectMolecular docking
dc.titleCrystal growth, morphological, mechanical, spectroscopic studies, optical properties, molecular docking, ADME/T, Hirshfeld surfaces analysis and theoretical calculations of hybrid organic-inorganic phosphate compound
dc.typeArticle

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