Gold setting the “gold standard” among transition metals as a hydrogen bond acceptor – a theoretical investigation

2017 ◽  
Vol 46 (15) ◽  
pp. 4960-4967 ◽  
Author(s):  
Ferdinand Groenewald ◽  
Helgard G. Raubenheimer ◽  
Jan Dillen ◽  
Catharine Esterhuysen
Keyword(s):  
Hydrogen Bond ◽  
Transition Metals ◽  
Theoretical Investigation ◽  
Gold Standard ◽  
Hydrogen Bond Acceptor ◽  
Hydrogen Bond Donors

MP2/aug-cc-pVTZ-pp calculations show that the Au(i) atom of dimethylaurate behaves as a hydrogen-bond acceptor to a range of hydrogen-bond donors.

scholarly journals Novel hydrophobic deep eutectic solvent for vortex-assisted liquid phase microextraction of common acaricides in fruit juice followed by HPLC-UV determination

RSC Advances ◽  
2021 ◽  
Vol 11 (48) ◽  
pp. 30102-30108
Author(s):  
Setareh Rostami-Javanroudi ◽  
Masoud Moradi ◽  
Kiomars Sharafi ◽  
Nazir Fattahi
Keyword(s):  
Hydrogen Bond ◽  
Liquid Phase ◽  
Fruit Juice ◽  
Deep Eutectic Solvent ◽  
Deep Eutectic Solvents ◽  
Straight Chain ◽  
Hydrogen Bond Acceptor ◽  
Liquid Phase Microextraction ◽  
Different Types ◽  
Hydrogen Bond Donors

In this research, several novel hydrophobic deep eutectic solvents (DESs) were prepared using methyltrioctylammonium chloride (MTOAC) as the hydrogen bond acceptor (HBA) and different types of straight chain alcohols as hydrogen bond donors (HBDs).

Finding a single-molecule receptor for citramalic acid through supramolecular chelation

2015 ◽  
Vol 93 (8) ◽  
pp. 822-825 ◽  
Author(s):  
Christer B. Aakeröy ◽  
Michelle Smith ◽  
John Desper
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Single Molecule ◽  
Conformational Flexibility ◽  
State Structure ◽  
Hydrogen Bond Acceptor ◽  
Solid State Structure ◽  
Face To Face ◽  
Hydrogen Bond Donors

We have demonstrated that the tritopic hydrogen-bond acceptor 1,3,5-(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylbenzene can act as a perfectly complementary receptor for citramalic acid. The solid-state structure of the cocrystal of the two components show that they form 1:1 pairs where each pair is held together by three near-linear O–H···N hydrogen bonds in a converging manner. The conformational flexibility of both species is apparently no hindrance to the formation of discrete dimeric “cups” wherein each species presents three hydrogen-bond donors/acceptors in a face-to-face orientation.

Organic co-crystals of 1,3-bis(4-pyridyl)azulene with a series of hydrogen-bond donors

CrystEngComm ◽  
2018 ◽  
Vol 20 (31) ◽  
pp. 4463-4484 ◽  
Author(s):  
Adrian E. Ion ◽  
Andreea Dogaru ◽  
Sergiu Shova ◽  
Augustin M. Madalan ◽  
Oluseun Akintola ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Acceptor ◽  
Two Component ◽  
Hydrogen Bond Donors

1,3-Bis(4-pyridyl)azulene has been employed as a hydrogen bond acceptor to construct two-component organic cocrystals.

Theoretical investigation on the Cu(i)-catalyzed N-carboxamidation of indoles with isocyanates to form indole-1-carboxamides: effects of solvents

2020 ◽  
Vol 44 (23) ◽  
pp. 9878-9887
Author(s):  
Binfang Yuan ◽  
Jingwei Wan ◽  
Xiaogang Guo ◽  
Yongmi Gong ◽  
Fulan Zhang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Investigation ◽  
Hydrogen Bond Acceptor ◽  
Catalyzed Reactions

The solvents act as the hydrogen-bond acceptor to facilitate intermolecular addition, and then play the proton-shuttle to assist H1+-shift. The stronger electron-donating property of solvent is favorable for the present Cu(i)-catalyzed reactions.

scholarly journals Densities and Refractive Indices of Potassium Carbonate -Based Deep Eutectic Solvents with Dual Hydrogen Bond Donors at Several Temperatures (293.15 to 343.15 K)

2017 ◽  
Author(s):  
Hosein Ghaedi ◽  
Muhammad Ayoub ◽  
Suriati Sufian ◽  
Azmi Mohd Shariff ◽  
Bhajan Lal
Keyword(s):  
Hydrogen Bond ◽  
Refractive Index ◽  
Potassium Carbonate ◽  
Deep Eutectic Solvent ◽  
Deep Eutectic Solvents ◽  
Molar Ratio ◽  
Hydrogen Bond Acceptor ◽  
Molar Ratios ◽  
Experimental Density ◽  
Hydrogen Bond Donors

Deep eutectic solvents (DESs) are known as tunable solvents. It is possible to prepare ternary deep eutectic solvent (TDES) are used for desired purpose by selecting the suitable molar ratio and components of mixture. Therefore, four DESs and two TDESs were prepared in this work. DESs and TDESs were prepared with potassium carbonate (PC) as a hydrogen bond acceptor (HBA) and three hydrogen bond donors (HBDs) such as glycerol (GL), ethylene glycol (EG) and 2-amino-2methyl-1-3-propanediol (AMPD) known as a hindered amine (HA). Binary DESs were PC-GL with molar ratios 1:10 and 1:16 and PC-EG with the same molar ratios. TDES were prepared by adding AMPD in binary DESs such as PC-GL-AMPD 1:16:1 and PC-EG-AMPD 1:10:1. The experimental density and refractive index of all DESs and TDESs were measured at the temperature of 293.15 to 343.15 K with an interval of 5 K. The effect of temperature, molar ratio and alkyl chain length on the properties was investigated. The molar volumes and isobaric thermal expansion were calculated using experimental density data. The experimental refractive index data was used to derive the specific refraction, molar refraction, free molar volume, electronic polarization, polarizability constant and internal pressure at several temperatures.

scholarly journals Identification of Novel Cathepsin B Inhibitors with Implications in Alzheimer’s Disease: Computational Refining and Biochemical Evaluation

Cells ◽  
2021 ◽  
Vol 10 (8) ◽  
pp. 1946
Author(s):  
Nitin Chitranshi ◽  
Ashutosh Kumar ◽  
Samran Sheriff ◽  
Veer Gupta ◽  
Angela Godinez ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Hydrogen Bond ◽  
Virtual Screening ◽  
Cathepsin B ◽  
Amyloid Β ◽  
Proteolytic Degradation ◽  
Hydrogen Bond Acceptor ◽  
Starting Point ◽  
The Brain

Amyloid precursor protein (APP), upon proteolytic degradation, forms aggregates of amyloid β (Aβ) and plaques in the brain, which are pathological hallmarks of Alzheimer’s disease (AD). Cathepsin B is a cysteine protease enzyme that catalyzes the proteolytic degradation of APP in the brain. Thus, cathepsin B inhibition is a crucial therapeutic aspect for the discovery of new anti-Alzheimer’s drugs. In this study, we have employed mixed-feature ligand-based virtual screening (LBVS) by integrating pharmacophore mapping, docking, and molecular dynamics to detect small, potent molecules that act as cathepsin B inhibitors. The LBVS model was generated by using hydrophobic (HY), hydrogen bond acceptor (HBA), and hydrogen bond donor (HBD) features, using a dataset of 24 known cathepsin B inhibitors of both natural and synthetic origins. A validated eight-feature pharmacophore hypothesis (Hypo III) was utilized to screen the Maybridge chemical database. The docking score, MM-PBSA, and MM-GBSA methodology was applied to prioritize the lead compounds as virtual screening hits. These compounds share a common amide scaffold, and showed important interactions with Gln23, Cys29, His110, His111, Glu122, His199, and Trp221. The identified inhibitors were further evaluated for cathepsin-B-inhibitory activity. Our study suggests that pyridine, acetamide, and benzohydrazide compounds could be used as a starting point for the development of novel therapeutics.

On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules

1998 ◽  
Vol 279 (5) ◽  
pp. 1123-1136 ◽  
Author(s):  
Ben Luisi ◽  
Modesto Orozco ◽  
Jiri Sponer ◽  
Francisco J Luque ◽  
Zippora Shakked
Keyword(s):  
Hydrogen Bond ◽  
Nitrogen Atom ◽  
Potential Role ◽  
Amino Nitrogen ◽  
Hydrogen Bond Acceptor ◽  
Amino Nitrogen Atom

6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2H,3H-2,3,4a,10a-tetraazabenzo[g]cyclopenta[cd]azulene-1,4-dione monohydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1754-o1755
Author(s):  
Neng-Fang She ◽  
Sheng-Li Hu ◽  
Hui-Zhen Guo ◽  
An-Xin Wu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Compound C ◽  
Bifurcated Hydrogen Bond

The title compound, C24H18Br2N4O2·H2O, forms a supramolecular structure via N—H...O, O—H...O and C—H...O hydrogen bonds. In the crystal structure, the water molecule serves as a bifurcated hydrogen-bond acceptor and as a hydrogen-bond donor.

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