Calix[4]pyrrole based scrupulous probe for track on of tryptophan: Host-guest interaction, in silico modeling and molecular docking insights

0550741 - ÚFCH JH 2023 RIV NL eng J - Journal Article
Desai, A. L. - Bhatt, K. - Modi, K. M. - Patel, N. P. - Panchal, M. - Kongor, A. - Patel, C. N. - Liška, Alan
Calix[4]pyrrole based scrupulous probe for track on of tryptophan: Host-guest interaction, in silico modeling and molecular docking insights.
Chemical Physics. Roč. 554, FEB 2022 (2022), č. článku 111426. ISSN 0301-0104. E-ISSN 1873-4421
Grant - others:GA MŠk(CZ) LM2015042
Institutional support: RVO:61388955
Keywords : Amino acid binding * calix[4]pyrrole * Colorimetric signalling * DFT calculations * Selectivity
OECD category: Physical chemistry
Impact factor: 2.3, year: 2022
Method of publishing: Limited access

Interaction of a novel calix[4]pyrrole bearing carboxylic acid functionality (ABCP) has been investigated towards amino acids in methanol. The ABCP-Tryptophan complex produces a blue shift in absorption spectra based on charge transfer mediated recognition. Additionally, the density functional theory calculations could substantiate possible mechanism for the 1:1 binding of Tryptophan with ABCP theoretically. Moreover, other parameters such as stability, softness, hardness and chemical potential have been calculated to know about the binding behaviour of ABCP as host and Tryptophan as guest. The Natural Bond Orbital and TDDFT calculation facilitates to understand the proper binding mechanism in reference to experimental results.
Permanent Link: http://hdl.handle.net/11104/0326046