Highly Rigid, Yet Conformationally Adaptable, Bisporphyrin sp2-Cage Receptors Afford Outstanding Binding Affinities, Chelate Cooperativities, and Substrate Selectivities DOI Creative Commons
A. Priscila Gia, Alberto de Juan, Daniel Aranda

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 19, 2024

If we aim to develop efficient synthetic models of protein receptors and enzymes, must understand the relationships intra- intermolecular interactions between hosts guests how they mutually influence their conformational energy landscape so as adapt each other maximize binding energies enhance substrate selectivities. Here, introduce a novel design cofacial (ZnII)bisporphyrin cages based on dynamic imine bonding, which is synthetically simple, but at same time highly robust versatile, affording composed only sp2-hybridized C N atoms. The high structural rigidity these renders them ideal for ditopic molecules that can fit into cavity bind both metal centers, leading association constants 109 M–1 in chloroform. These strong affinities are consequence remarkable chelate cooperativities attained, with effective molarity (EM) values reaching record over 103 M. However, discovered still structure more compact version, able host slightly smaller guests. Such transition has an cost, be very different depending direction linkages cage skeleton results EM 2–3 orders magnitude lower. This interplay cooperativity adaptability leads unusual Not metalloporphyrin choose preferably particular guest, function its size, also guest select bind, now host's rigidity. cooperative selective associations lost, however, related flexible where bonds reduced.

Language: Английский

Computational biology and artificial intelligence in mRNA vaccine design for cancer immunotherapy DOI Creative Commons
Saber İmani, Xiaoyan Li,

Keyi Chen

et al.

Frontiers in Cellular and Infection Microbiology, Journal Year: 2025, Volume and Issue: 14

Published: Jan. 20, 2025

Messenger RNA (mRNA) vaccines offer an adaptable and scalable platform for cancer immunotherapy, requiring optimal design to elicit a robust targeted immune response. Recent advancements in bioinformatics artificial intelligence (AI) have significantly enhanced the design, prediction, optimization of mRNA vaccines. This paper reviews technologies that streamline vaccine development, from genomic sequencing lipid nanoparticle (LNP) formulation. We discuss how accurate predictions neoantigen structures guide sequences effectively target cells. Furthermore, we examine AI-driven approaches optimize mRNA-LNP formulations, enhancing delivery stability. These technological innovations not only improve but also enhance pharmacokinetics pharmacodynamics, offering promising avenues personalized immunotherapy.

Language: Английский

Citations

10
Controlled Assembly of [3+6] and [4+8] Porous Organic Cages for Rapid Removal of Iodide from Water DOI

Guoshi Zhang,

Jiajia Sheng, Wenjing Wang

et al.

Chinese Journal of Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 30, 2025

Comprehensive Summary Research into controlling the self‐assembly of discrete porous organic cages (POCs) with specific geometries and functions is difficult, but important for understanding their structure‐property relationship, as well behavior in supramolecular chemistry. Herein, we report two POCs based on same tetraformyl‐functionalized calix[4]resorcinarene (C4RACHO) 2,4‐diaminophenol dihydrochloride (DAP) building blocks, including a [3+6] triangular prism ( CPOC‐201‐OH ) [4+8] square CPOC‐401‐OH ), determined by single X‐ray crystallographic analysis. Both exhibit large intrinsic cavities, rich oxygen sites, high porosity Brunauer–Emmett–Teller (BET) surface areas up to 966 m 2 ·g –1 . Owing such virtues, both can effectively capture iodine aqueous media removal rate > 99% within min.

Language: Английский

Citations

0
Disulfide-Functionalized Porous Organic Cage for Efficient Adsorptive Removal of Hg(II) from Aqueous Solutions DOI
Xun Chen,

Xinting Zhang,

Miao Yang

et al.

Crystal Growth & Design, Journal Year: 2025, Volume and Issue: unknown

Published: May 22, 2025

Language: Английский

Citations

0
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures DOI Creative Commons
Tomasz K. Piskorz, Bernadette Lee, Shaoqi Zhan

et al.

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: 20(20), P. 9060 - 9071

Published: Oct. 7, 2024

Metal ions play a central, functional, and structural role in many molecular structures, from small catalysts to metal-organic frameworks (MOFs) proteins. Computational studies of these systems typically employ classical or quantum mechanical approaches combination both. Among models, only the covalent metal model reproduces both geometries charge transfer effects but requires time-consuming parameterization, especially for supramolecular containing repetitive units. To streamline this process, we introduce

Language: Английский

Citations

2
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L612– Nanocage DOI
Clorice R. Reinhardt, Melissa T. Manetsch, Wan‐Lu Li

et al.

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: July 24, 2024

Metal-organic cages form well-defined microenvironments that can enhance the catalytic proficiency of encapsulated transition metal complexes (TMCs). We introduce a screening protocol to efficiently identify TMCs are promising candidates for encapsulation in Ga

Language: Английский

Citations

1
Polymorphism and flexibility of six-porphyrin nanorings in the solid state DOI Creative Commons
Wojciech Stawski, Harry L. Anderson

Chemical Science, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

The template complex of a zinc porphyrin nanoring forms several pseudopolymorphs featuring different conformations the π-system. metal-free is even more flexible, and adopts an elliptical geometry when co-crystallized with C 60 .

Language: Английский

Citations

0
Synthesis of a Pd2L4 Hydrazone Molecular Cage Through Multiple Reaction Pathways DOI Open Access
Giovanni Montà-González, Ramón Martínez‐Máñez, Vicente Martí‐Centelles

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(22), P. 11861 - 11861

Published: Nov. 5, 2024

Molecular cages are preorganized molecules with a central cavity, typically formed through the reaction of their building blocks chemical bonds. This requires, in most cases, forming and breaking reversible bonds during cage formation pathway for error correction to drive product. In this work, we focus on both Pd-ligand hydrazone implemented structure Pd

Language: Английский

Citations

0
Requirements of Constrictive Binding and Dynamic Systems on Molecular Cages for Drug Delivery DOI Open Access
Giovanni Montà-González, Ramón Martínez‐Máñez, Vicente Martí‐Centelles

et al.

Targets, Journal Year: 2024, Volume and Issue: 2(4), P. 372 - 384

Published: Nov. 19, 2024

Molecular cages have promising host–guest properties for drug delivery applications. Specifically, guest⊂cage complexes can be used the on-command release of encapsulated guest molecules in response to specific stimuli. This research explores both dynamic and constrictive binding systems encapsulation biological environments. In systems, rapidly passes in-and-out through portals cage, enabling vitro but facing limitations vivo due dilution effects that result release. These challenges are addressed by where is trapped a “gate-closed” state within cage. these triggered “gate opening” event, which lowers guest–out energy barrier. A full achieved when gate opening reduces cage–guest affinity, making more effective controlled delivery. As result, this study shows suitable contexts.

Language: Английский

Citations

0
Enhancing the Chemical Stability of P12L24 Cage: Transformation of the Chemically Labile Imine Cage into a Robust Carbamate Cage DOI Open Access
Hochan Lee, Avinash Dhamija, Anilkumar Gunnam

et al.

Chemistry - A European Journal, Journal Year: 2024, Volume and Issue: 31(8)

Published: Nov. 12, 2024

Herein, we report enhancement in chemical stability of the imine-based porphyrinic cage P12L24 by converting it into a robust carbamate cage, c-P12L24, through two-step post-synthetic modification process. First, imine bonds were reduced to form an amine-based r-P12L24, followed carbamation using N,N'-carbonyldiimidazole (CDI) yield c-P12L24. The resulting exhibits high under acidic and basic conditions (pH 1-13) presence moisture. 1H NMR, DOSY DFT calculations revealed that reducing amine increases framework's flexibility, causing partial structural collapse, whereas formation restores rigidity. insertion 4.0 nm molecular ruler cavity zinc-metallated c-P12L24 via metal-ligand coordination further confirmed restoration size geometry original cage. This can pave way wide range potential applications for gigantic

Language: Английский

Citations

0
Highly Rigid, Yet Conformationally Adaptable, Bisporphyrin sp2-Cage Receptors Afford Outstanding Binding Affinities, Chelate Cooperativities, and Substrate Selectivities DOI Creative Commons
A. Priscila Gia, Alberto de Juan, Daniel Aranda

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 19, 2024

If we aim to develop efficient synthetic models of protein receptors and enzymes, must understand the relationships intra- intermolecular interactions between hosts guests how they mutually influence their conformational energy landscape so as adapt each other maximize binding energies enhance substrate selectivities. Here, introduce a novel design cofacial (ZnII)bisporphyrin cages based on dynamic imine bonding, which is synthetically simple, but at same time highly robust versatile, affording composed only sp2-hybridized C N atoms. The high structural rigidity these renders them ideal for ditopic molecules that can fit into cavity bind both metal centers, leading association constants 109 M–1 in chloroform. These strong affinities are consequence remarkable chelate cooperativities attained, with effective molarity (EM) values reaching record over 103 M. However, discovered still structure more compact version, able host slightly smaller guests. Such transition has an cost, be very different depending direction linkages cage skeleton results EM 2–3 orders magnitude lower. This interplay cooperativity adaptability leads unusual Not metalloporphyrin choose preferably particular guest, function its size, also guest select bind, now host's rigidity. cooperative selective associations lost, however, related flexible where bonds reduced.

Language: Английский

Citations

0