Electron density analysis of the ionized states of Watson-Crick GC base pair: A novel approach to investigate the cause of altered base pairing

Ayub, Md Ashraf; Ojha, Animesh Kumar; Srivastava, Sunil Kumar; Singh, Pranveer

doi:10.1016/j.comptc.2023.114309

Computational and Theoretical Chemistry

2023

DOI: 10.1016/j.comptc.2023.114309

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Electron density analysis of the ionized states of Watson-Crick GC base pair: A novel approach to investigate the cause of altered base pairing

Md Ashraf Ayub,

Animesh Kumar Ojha,

Sunil Kumar Srivastava

et al.

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2024

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Cited by 2 publications

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Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group

Nguyen,

Tan,

Leong

et al. 2024

Angewandte Chemie

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Small‐molecule receptors are increasingly employed to probe various functional groups for (bio)chemical analysis. However, differentiation of polyfunctional analogs sharing multiple functional groups remains challenging for conventional mono‐ and bidentate receptors because their insufficient number of binding sites limits interactions with the least reactive yet property‐determining functional group. Herein, we introduce 6‐thioguanine (TG) as a supramolecular receptor for unique tridentate receptor‐analyte complexation,achieving ≥ 95% identification accuracy among 16 polyfunctional analogs across three scenarios: glycerol derivatives, disubstituted propanes, and vicinal diols. Crucially, we demonstrate distinct spectral changes induced by the tridentate interaction between TG’s three anchoring points and all the analyte’s functional groups, even the least reactive ones. Notably, H‐bond networks formed in the TG‐analyte complexes demonstrate additive effect in binding strength originating from good bond linearity, cooperativity, and resonance, thus strengthens complexation events and amplifies the differences in spectral changes induced among analytes. It also enhances spectral consistency by selectively form a sole configuration that is stronger than the respective analyte‐analyte interaction. Finally, we achieve 95.4% accuracy for multiplex identification of a mixture consisting of multiple polyfunctional analogs. We envisage that extension to other multidentate non‐covalent interactions enables the development of interference‐free small molecule‐based sensors for various (bio)chemical analysis applications.

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Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group

Nguyen,

Tan,

Leong

et al. 2024

Angewandte Chemie

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show abstract

Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group

Nguyen,

Tan,

Leong

et al. 2024

Angew Chem Int Ed

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Electron density analysis of the ionized states of Watson-Crick GC base pair: A novel approach to investigate the cause of altered base pairing

Cited by 2 publications

References 51 publications

Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group

Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group

Harnessing Cooperative Multivalency in Thioguanine for Surface‐Enhanced Raman Scattering (SERS)‐Based Differentiation of Polyfunctional Analytes Differing by a Single Functional Group

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