{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["28(1)"],"submitter":["Latosinska JN"],"pubmed_abstract":["A series of new congeners, 1-[2-(1-adamantyl)ethyl]-1<i>H</i>-benzimidazole (AB) and 1-[2-(1-adamantyl)ethyl]-4,5,6,7-tetrahalogeno-1<i>H</i>-benzimidazole (Hal=Cl, Br, I; tClAB, tBrAB, tIAB), have been synthesized and studied. These novel multi-target ligands combine a benzimidazole ring known to show antitumor activity and an adamantyl moiety showing anti-influenza activity. Their crystal structures were determined by X-ray, while intermolecular interactions were studied using topological Bader's Quantum Theory of Atoms in Molecules, Hirshfeld Surfaces, CLP and PIXEL approaches. The newly synthesized compounds crystallize within two different space groups, P-1 (AB and tIAB) and P2<sub>1</sub>/c (tClAB and tBrAB). A number of intramolecular hydrogen bonds, C-H⋯Hal (Hal=Cl, Br, I), were fo"],"journal":["Molecules (Basel, Switzerland)"],"pagination":["147"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9822452"],"repository":["biostudies-literature"],"pubmed_title":["Synthesis and Crystal Structure of Adamantylated 4,5,6,7-Tetrahalogeno-1<i>H</i>-benzimidazoles Novel Multi-Target Ligands (Potential CK2, M2 and SARS-CoV-2 Inhibitors); X-ray/DFT/QTAIM/Hirshfeld Surfaces/Molecular Docking Study."],"pmcid":["PMC9822452"],"pubmed_authors":["Latosinska JN","Orzeszko A","Latosinska M","Maurin JK"],"additional_accession":[]},"is_claimable":false,"name":"Synthesis and Crystal Structure of Adamantylated 4,5,6,7-Tetrahalogeno-1<i>H</i>-benzimidazoles Novel Multi-Target Ligands (Potential CK2, M2 and SARS-CoV-2 Inhibitors); X-ray/DFT/QTAIM/Hirshfeld Surfaces/Molecular Docking Study.","description":"A series of new congeners, 1-[2-(1-adamantyl)ethyl]-1<i>H</i>-benzimidazole (AB) and 1-[2-(1-adamantyl)ethyl]-4,5,6,7-tetrahalogeno-1<i>H</i>-benzimidazole (Hal=Cl, Br, I; tClAB, tBrAB, tIAB), have been synthesized and studied. These novel multi-target ligands combine a benzimidazole ring known to show antitumor activity and an adamantyl moiety showing anti-influenza activity. Their crystal structures were determined by X-ray, while intermolecular interactions were studied using topological Bader's Quantum Theory of Atoms in Molecules, Hirshfeld Surfaces, CLP and PIXEL approaches. The newly synthesized compounds crystallize within two different space groups, P-1 (AB and tIAB) and P2<sub>1</sub>/c (tClAB and tBrAB). A number of intramolecular hydrogen bonds, C-H⋯Hal (Hal=Cl, Br, I), were fo","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Dec","modification":"2026-04-08T10:50:49.649Z","creation":"2024-12-03T15:48:16.48Z"},"accession":"S-EPMC9822452","cross_references":{"pubmed":["36615341"],"doi":["10.3390/molecules28010147"]}}