biostudies-literatureUnknown28(1)Latosinska JNA 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 P2₁/c (tClAB and tBrAB). A number of intramolecular hydrogen bonds, C-H⋯Hal (Hal=Cl, Br, I), were foMolecules (Basel, Switzerland)147https://www.ebi.ac.uk/biostudies/studies/S-EPMC9822452biostudies-literatureSynthesis 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.PMC9822452Latosinska JNOrzeszko ALatosinska MMaurin JKfalseSynthesis 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.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 P2₁/c (tClAB and tBrAB). A number of intramolecular hydrogen bonds, C-H⋯Hal (Hal=Cl, Br, I), were fo2022-01-01T00:00:00Z2022 Dec2026-04-08T10:50:49.649Z2024-12-03T15:48:16.48ZS-EPMC98224523661534110.3390/molecules28010147