scholarly journals Revisiting the Case of an Intramolecular Hydrogen Bond Network Forming Four- and Five-Membered Rings ind-Glucose

ACS Omega ◽  
2018 ◽  
Vol 3 (8) ◽  
pp. 10250-10254 ◽  
Author(s):  
Francisco A. Martins ◽  
Matheus P. Freitas
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Intramolecular Hydrogen

Theoretical aspects of the enhancement of metal binding affinity by intramolecular hydrogen bonding and modulating pKavalues

2017 ◽  
Vol 41 (24) ◽  
pp. 15110-15119 ◽  
Author(s):  
Ahmad Motahari ◽  
Alireza Fattahi
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Binding Affinity ◽  
Metal Binding ◽  
Intramolecular Hydrogen Bonding ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
The Stability ◽  
Intramolecular Hydrogen

The stability balance shows that the hydrogen bond network and modulation of pKavalues can enhance the metal binding affinity.

Effect of the intramolecular hydrogen bond in the active metabolite analogs of leflunomide for blocking the Plasmodium falciparum dihydroorotate dehydrogenase enzyme: QTAIM, NBO, and docking study

2020 ◽  
Vol 16 ◽  
Author(s):  
Reihaneh Heidarian ◽  
Mansoureh Zahedi-Tabrizi
Keyword(s):  
Hydrogen Bond ◽  
Plasmodium Falciparum ◽  
Molecular Orbital ◽  
Intramolecular Hydrogen Bond ◽  
Active Metabolite ◽  
Chemical Hardness ◽  
Dihydroorotate Dehydrogenase ◽  
Molecular Orbital Analysis ◽  
Intramolecular Hydrogen ◽  
Orbital Analysis

: Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme. In this investigation, the strength of intramolecular hydrogen bond (IHB) in five analogs of TFM (ATFM) has been analyzed employing density functional theory (DFT) using B3LYP/6-311++G (d, p) level and molecular orbital analysis in the gas phase and water solution. A detailed electronic structure study has been performed using the quantum theory of atoms in molecules (QTAIM) and the hydrogen bond energies (EHB) of stable conformer obtained in the range of 76-97 kJ/mol, as a medium hydrogen bond. The effect of substitution on the IHB nature has been studied by natural bond orbital analysis (NBO). 1H NMR calculations show an upward trend in the proton chemical shift of the enolic proton in the chelated ring (14.5 to 15.7ppm) by increasing the IHB strength. All the calculations confirmed the strongest IHB in 5-F-ATFM and the weakest IHB in 2-F-ATFM. Molecular orbital analysis, including the HOMO-LUMO gap and chemical hardness, was performed to compare the reactivity of inhibitors. Finally, molecular docking analysis was carried out to identify the potency of inhibition of these compounds against PfDHODH enzyme.

Halides of Macrocyclic Silver(II) Complexes: Crystal Structures with Hydrogen Bond Network and Reaction Kinetics of the Decomposition

2021 ◽  
pp. 120431
Author(s):  
Akinori Honda ◽  
Shunta Kakihara ◽  
Shuhei Ichimura ◽  
Kazuaki Tomono ◽  
Mina Matsushita ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Reaction Kinetics ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Kinetics Of

scholarly journals Hydrogen‐Bond Network Determines the Early Photoisomerization of Cph1 and AnPixJ Phytochromes

2021 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Teng-Shuo Zhang ◽  
Qiu Fang ◽  
Wei-Hai Fang ◽  
Leticia González ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Bond Network
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