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Recent developments in pillar[5]arene-based nanomaterials for cancer therapy.

Chem Commun (Camb)

January 2025

School of Chemistry and Chemical Engineering, Nantong University, Nantong, Jiangsu 226019, P. R. China.

Nanomaterials possess unique size characteristics, enabling them to cross tissue gaps, penetrate the blood-brain barrier and endothelial cells, and release drugs at the cellular level. Additionally, the surface of nanomaterials is readily functionalized, endowing them with good biocompatibility, low biotoxicity, and specific targeting. All these advantages render nanomaterials broad application prospects in tumor therapy.

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Identification of acetylcholinesterase inhibitors and stability analysis of THC@HP-β-CD inclusion complex: A comprehensive computational study.

Talanta

December 2024

Department of Pathology, College of Medicine, King Khalid University, Asir, 61421, Saudi Arabia; Forensic Medicine and Clinical Toxicology Department, Mansoura University, Egypt. Electronic address:

Complexing medications with cyclodextrins can enhance their solubility and stability. In this study, we investigated the host-guest complexation between Tetrahydrocurcumin (THC) and Hydroxypropyl-β-Cyclodextrin (HP-β-CD) using density functional theory (DFT) at the B3LYP-D3/TPZ level of theory in two possible orientations. To determine the reactive sites in both complexes for electrophilic and nucleophilic attacks, we calculated and interpreted the binding energy, HOMO and LUMO orbitals, global chemical reactivity descriptors, natural bond orbital (NBO) analysis, and Fukui indices.

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Chiral macrocycles have emerged as attractive media for chromatographic enantioseparation due to their excellent host-guest recognition properties. In this study, a new chiral stationary phase (CSP) based on 1,1'-binaphthyl chiral polyimine macrocycle (CPM) was reported. The CPM was synthesized by one-step aldehyde-amine condensation of (S)-2,2'-dihydroxy-[1,1'-binaphthalene]-3,3'-dicarboxaldehyde with 1,2-phenylenediamine and bonded on thiolated silica via the thiol-ene click reaction to afford the CSP.

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True Dynamics of Pillararene Host-Guest Binding.

J Chem Theory Comput

January 2025

Changping Laboratory, No. 28 Life Science Park Rd., Beijing 102206, China.

Accurate modeling of host-guest systems is challenging in modern computational chemistry. It requires intermolecular interaction patterns to be correctly described and, more importantly, the dynamic behaviors of macrocyclic hosts to be accurately modeled. Pillar[]arenes as a crucial family of macrocycles play a critical role in host-guest chemistry and biomedical applications.

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Reversible anion binding to lanthanide complexes in aqueous solution has emerged as an effective method for anion sensing. Through careful design of the organic ligand, luminescent lanthanide complexes capable of binding biologically relevant anions in a bidentate or monodentate manner can be realized. While single-crystal X-ray diffraction analyses and NMR spectroscopy have revealed the structural geometry of several host-guest complexes, the challenge remains in designing preorganized lanthanide receptors with enhanced anion selectivity for broader applications in diagnostics and bioimaging.

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