Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

2021 ◽  
Author(s):  
Mhamad Chrayteh ◽  
Ecaterina Burevschi ◽  
Donatella Loru ◽  
Therese R. Huet ◽  
Pascal Dréan ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Computational Chemistry ◽  
Complex Network ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The hydrates of the monoterpenoid fenchone (C10H16O).(H2O)n (n=1,2,3) were investigated both by computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three trihydrates have been...

Exploring the non-covalent interactions behind the formation of amine–water complexes: The case of the N-allylmethylamine monohydrate

2021 ◽  
Author(s):  
Weslley Guilherme Dias de Paiva Silva ◽  
Tamanna Poonia ◽  
Jennifer van Wijngaarden
Keyword(s):  
Quantum Chemistry ◽  
Rotational Spectroscopy ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The conformational landscape of the monohydrated complex of N-allylmethylamine (AMA–w) was investigated for the first time using rotational spectroscopy from 8–20 GHz and quantum chemistry calculations. From a total of...

9. pH Triggered Molecular Tweezers for Drug Delivery Applications

2016 ◽  
Author(s):  
Caitlin Miron
Keyword(s):  
Drug Delivery ◽  
Targeted Delivery ◽  
Chemical Potential ◽  
Cancer Drug ◽  
Molecular Tweezers ◽  
Binding Domains ◽  
Non Covalent Interactions ◽  
Molecular Tweezer ◽  
First Time ◽  
Covalent Interactions

Molecular tweezers are simple synthetic receptors that are generally composed of two binding domains connected by a spacer group. The non-covalent interactions that occur between the tweezer and its substrate are usually reversible, which facilitates the release of the bound substrate at a target site when triggered by a stimulus such as light, temperature, pH,] or change in chemical potential. In the field of cancer research, one strategy for targeting drug delivery relies on the pH drop in cancerous tissues compared to healthy tissues. We recently showed, for the first time, that it is possible to use pH to tune the binding affinity of molecular tweezers for substrates such as the cancer drug MitoxantroneTM. The molecular tweezer switches conformation from a closed (binding) state to an open (release) state upon acidification. As a result, the targeted delivery of MitoxantroneTM is achieved. This proof of concept shows that molecular tweezers are promising tools for selective drug delivery.

scholarly journals Non covalent interactions stabilizing the chiral dimer of CH2ClF: a rotational study

2019 ◽  
Vol 21 (7) ◽  
pp. 3695-3700 ◽  
Author(s):  
Laura B. Favero ◽  
Assimo Maris ◽  
Sonia Melandri ◽  
Paolo Ottaviani ◽  
Walther Caminati
Keyword(s):  
Spectral Analysis ◽  
Gas Phase ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Two C–H⋯Cl–C and one C–H⋯F–C bonds stabilize (by 5.9 kJ mol−1) the dimer of chlorofluoromethane observed by rotational spectroscopy in the gas phase. The spectral analysis is complicated by the quadrupolar effects of the two nonequivalent Cl nuclei.

scholarly journals Non-covalent interactions between sertraline stereoisomers and 2-hydroxypropyl-β-cyclodextrin: a quantum chemistry analysis

RSC Advances ◽  
2020 ◽  
Vol 10 (34) ◽  
pp. 20202-20210
Author(s):  
Joanatan-Michael Bautista-Renedo ◽  
Erick Cuevas-Yañez ◽  
Horacio Reyes-Pérez ◽  
Rubicelia Vargas ◽  
Jorge Garza ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Inclusion Compounds ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Inclusion compounds formed between sertraline stereoisomers and β-cyclodextrin, and 2-hydroxypropyl-β-cyclodextrin, were analyzed by using quantum chemistry methods.

Substituent Effects on Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry

ChemPhysChem ◽  
2011 ◽  
Vol 12 (17) ◽  
pp. 3116-3130 ◽  
Author(s):  
Rajesh K. Raju ◽  
Jacob W. G. Bloom ◽  
Yi An ◽  
Steven E. Wheeler
Keyword(s):  
Computational Chemistry ◽  
Substituent Effects ◽  
Aromatic Rings ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 4899
Author(s):  
Juncheng Lei ◽  
Silvia Alessandrini ◽  
Junhua Chen ◽  
Yang Zheng ◽  
Lorenzo Spada ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Substituent Effects ◽  
Equilibrium Structure ◽  
Proton Donor ◽  
Rotational Spectroscopy ◽  
Donor And Acceptor ◽  
Analogous Complex ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The most stable isomer of the 1:1 complex formed by 2,2,2-trifluoroacetophenone and water has been characterized by combining rotational spectroscopy in supersonic expansion and state-of-the-art quantum-chemical computations. In the observed isomer, water plays the double role of proton donor and acceptor, thus forming a seven-membered ring with 2,2,2-trifluoroacetophenone. Accurate intermolecular parameters featuring one classical O-H···O hydrogen bond and one weak C-H···O hydrogen bond have been determined by means of a semi-experimental approach for equilibrium structure. Furthermore, insights on the nature of the established non-covalent interactions have been unveiled by means of different bond analyses. The comparison with the analogous complex formed by acetophenone with water points out the remarkable role played by fluorine atoms in tuning non-covalent interactions.

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