Chloride ion binding property of synthetic prodigiosin mimics: DFT calculations

Name: Sermsiri Leeporikhon

Organization : Ramkhamhaeng University. Faculty of Science

Name: Korakot Navakhun

Organization : Ramkhamhaeng University. Faculty of Science

Email : n_korakot@ru.ac.th

LCSH: Density functionals

LCSH: Binding sites (Biochemistry)

LCSH: Serratia marcescens

Abstract: Prodigiosin (1), which is non-peptide, natural products that can act as chloride anion binder capable of transport across lipid bilayer membranes, its eight synthetic mimics (2-9) and their protonated forms (10-18) have been studies the chloride binding property using computational methods. The optimized structures and thermodynamic properties of these complexes have been investigated with the density functional theory (DFT) at the B3LYP/6-31G+(d,p) level of theory. The calculated results show that the amidopyrrole-based with pyridinium substituent anion receptor, 13, is the best to bind chloride ions due to its lowest change of enthalpy (ΔH0298) at -159.77 kcal.mol-1 and standard Gibbs free energy (ΔG0298) at -150.92 kcal.mol-1 comparing with those of the original, other mimics and their protonated forms

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2022

Modified: 2022-11-15

Issued: 2022-11-15

บทความ/Article

application/pdf

BibliograpyCitation : In King Mongkut's Institute of Technology Ladkrabang. Pure and Applied Chemistry International Conference (PACCON 2022) (pp.375-380). Bangkok : King Mongkut's Institute of Technology Ladkrabang

eng

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