A theoretical elucidation of coordination properties of histidine and lysine to Mn2+

Khodabandeh, Mohammad Hassan; Reisi, Hamid; Zare, Kazem; Zahedi, Mansour

doi:10.1016/j.ijms.2011.12.019

Cited by 10 publications

(2 citation statements)

References 95 publications

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“…A combined quantum mechanical/molecular mechanics (QM/MM) approach [19] to enzymology and M z+ -protein/HA binding allowed structural elucidation [20][21][22][23][24][25][26][27][28]. Transition-M z+ binding was studied by using density-functional theory (DFT) [29][30][31][32][33]. An HA:Ca/Cu 2+ -complexation QM/MM was performed [34].…”

Section: ) Consisting Of Repeating Units Of Disaccharide D-glucuronicmentioning

confidence: 99%

Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle

Torrens

Castellano

2015

ADMET DMPK

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Section: ) Consisting Of Repeating Units Of Disaccharide D-glucuronicmentioning

confidence: 99%

Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle

Torrens

Castellano

2015

ADMET DMPK

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“…The gas‐phase complexes serve as models for studying inherent ion‐ligand interactions without complications arising from solvent molecules typically found in a biological environment, and stepwise hydration of the complexes allows one to systematically investigate solvent‐mediated structural evolution of the gas‐phase species. Complexes of a metal ion and a common amino acid represent the model system, and their structures and dissociation reactions have been studied [1–14] extensively through experiments and computations. In these complexes, the bond between the ion and the ligand is formed through the interaction of the metal with carboxyl, amino, or aromatic groups [5,6,10,13], and the observed isomeric variations depend on factors such as the conformations of the amino acid, interaction between the ion and the amino acid side chain, and the hydrogen affinity of the metal ion.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory computational study of [M∙Pro‐H]⁺ (M = Pb, Ba, or Pt) complexes in the gas phase

Shin

2020

Int J of Quantum Chemistry

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We performed M06‐L and X3LYP density functional theory calculations to characterize gas‐phase structures of [Pb·Pro‐H]+, [Ba·Pro‐H]+, and [Pt·Pro‐H]+ complex isomers. Two distinct isomeric structure types, namely the A‐ and H‐type are investigated for each complex for multiplicities of 1, 3, and 5; the lowest‐energy isomers of [Pb·Pro‐H]+ and [Ba·Pro‐H]+ are singlet A‐types, whereas the lowest‐energy isomer of [Pt·Pro‐H]+ is a singlet H‐type. Vibrational bands of each isomer are assigned based on harmonic frequency analysis over the 800–4000 cm−1 range, and signature modes predicted in the spectral region below 3200 cm−1 are suggested for comparison with vibrational spectroscopy results so that isomer assignments can be made. Our study provides a more direct approach for structure elucidations of the [M·Pro‐H]+ complexes than a previous study, which reports Boltzmann population analysis based on systematic calculations to predict the most abundant isomer of the [Pb·Pro‐H]+ complex.

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Interaction Modes and Absolute Affinities of α‐Amino Acids for Mn²⁺: A Comprehensive Picture

Khodabandeh¹,

Reisi²,

Davari³

et al. 2013

ChemPhysChem

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Manganese is involved as a cofactor in the activation of numerous enzymes as well as the oxygen-evolving complex of photosystem II. Full understanding of the role played by the Mn(2+) ion requires detailed knowledge of the interaction modes and energies of manganese with its various environments, a knowledge that is far from complete. To bring detailed insight into the local interactions of Mn in metallopeptides and proteins, theoretical studies employing first-principles quantum mechanical calculations are carried out on [Mn-amino acid](2+) complexes involving all 20 natural α-amino acids (AAs). Detailed investigation of [Mn-serine](2+), [Mn-cysteine](2+), [Mn-phenylalanine](2+), [Mn-tyrosine](2+), and [Mn-tryptophan](2+) indicates that with an electron-rich side chain, the most stable species involves interaction of Mn(2+) with carbonyl oxygen, amino nitrogen, and an electron-rich section of the side chain of the AA in its canonical form. This is in sharp contrast with aliphatic side chains for which a salt bridge is formed. For aromatic AAs, complexation to manganese leads to partial oxidation as well as aromaticity reduction. Despite multisite binding, AAs do not generate strong enough ligand fields to switch the metal to a low- or even intermediate-spin ground state. The affinities of Mn(2+) for all AAs are reported at the B3LYP and CCSD(T) levels of theory, thereby providing the first complete series of affinities for a divalent metal ion. The trends are compared with those of other cations for which affinities of all AAs have been previously obtained.

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A theoretical elucidation of coordination properties of histidine and lysine to Mn2+

Cited by 10 publications

References 95 publications

Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle

Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle

Density functional theory computational study of [M∙Pro‐H]⁺ (M = Pb, Ba, or Pt) complexes in the gas phase

Interaction Modes and Absolute Affinities of α‐Amino Acids for Mn²⁺: A Comprehensive Picture

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A theoretical elucidation of coordination properties of histidine and lysine to Mn2+

Cited by 10 publications

References 95 publications

Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle

Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle

Density functional theory computational study of [M∙Pro‐H]+ (M = Pb, Ba, or Pt) complexes in the gas phase

Interaction Modes and Absolute Affinities of α‐Amino Acids for Mn2+: A Comprehensive Picture

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Density functional theory computational study of [M∙Pro‐H]⁺ (M = Pb, Ba, or Pt) complexes in the gas phase

Interaction Modes and Absolute Affinities of α‐Amino Acids for Mn²⁺: A Comprehensive Picture