Literature DB >> 35250257

Thermodynamics of Pillararene•Guest Complexation: Blinded Dataset for the SAMPL9 Challenge.

Chun-Lin Deng1, Ming Cheng1, Peter Y Zavalij1, Lyle Isaacs1.   

Abstract

We report an investigation of the complexation between a water soluble pillararene host (WP6) and a panel of hydrophobic cationic guests (G1 - G20) by a combination of 1H NMR spectroscopy and isothermal titration calorimetry in phosphate buffered saline. We find that WP6 forms 1:1 complexes with Ka values in the 104 - 109 M-1 range driven by favorable enthalpic contributions. This thermodynamic dataset serves as blinded data for the SAMPL9 challenge.

Entities:  

Year:  2021        PMID： 35250257      PMCID： PMC8896905          DOI： 10.1039/d1nj05209h

Source DB:  PubMed          Journal:  New J Chem        ISSN： 1144-0546            Impact factor:   3.591


  52 in total

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Review 2.  Molecular recognition in chemical and biological systems.

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Journal:  New J Chem       Date:  2019-11-28       Impact factor: 3.591

5.  Pillararene Host-Guest Complexation Induced Chirality Amplification: A New Way to Detect Cryptochiral Compounds.

Authors:  Huangtianzhi Zhu; Qi Li; Zongchun Gao; Hongliang Wang; Bingbing Shi; Yitao Wu; Liqing Shangguan; Xin Hong; Feng Wang; Feihe Huang
Journal:  Angew Chem Int Ed Engl       Date:  2020-04-23       Impact factor: 15.336

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Authors:  Chen Sun; Haipeng Zhang; Shengke Li; Xiangjun Zhang; Qian Cheng; Yuanfu Ding; Lian-Hui Wang; Ruibing Wang
Journal:  ACS Appl Mater Interfaces       Date:  2018-07-23       Impact factor: 9.229

Review 8.  Drug discovery and development: Role of basic biological research.

Authors:  Richard C Mohs; Nigel H Greig
Journal:  Alzheimers Dement (N Y)       Date:  2017-11-11

Review 9.  Recent advances in supramolecular antidotes.

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  2 in total

1.  Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: I. Standard procedure.

Authors:  Xiao Liu; Lei Zheng; Chu Qin; John Z H Zhang; Zhaoxi Sun
Journal:  J Comput Aided Mol Des       Date:  2022-09-22       Impact factor: 4.179

2.  Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach.

Authors:  Piero Procacci
Journal:  J Chem Theory Comput       Date:  2022-06-01       Impact factor: 6.578
  2 in total

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