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...

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...

scholarly journals Dynamic chiral self-recognition in aromatic dimers of styrene oxide revealed by rotational spectroscopy

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Sérgio R. Domingos ◽  
Cristóbal Pérez ◽  
Nora M. Kreienborg ◽  
Christian Merten ◽  
Melanie Schnell
Keyword(s):  
Styrene Oxide ◽  
Intermolecular Forces ◽  
Molecular Structures ◽  
Conformational Space ◽  
Rotational Spectroscopy ◽  
Self Recognition ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractChiral molecular recognition is a pivotal phenomenon in biomolecular science, governed by subtle balances of intermolecular forces that are difficult to quantify. Non-covalent interactions involving aromatic moieties are particularly important in this realm, as recurring motifs in biomolecular aggregation. In this work, we use high-resolution broadband rotational spectroscopy to probe the dynamic conformational landscape enclosing the self-pairing topologies of styrene oxide, a chiral aromatic system. We reach a definite assignment of four homochiral and two heterochiral dimers using auxiliary quantum chemistry calculations as well as structure-solving methods based on experimental isotopic information. A complete picture of the dimer conformational space is obtained, and plausible routes for conformational relaxation are derived. Molecular structures are discussed in terms of conformational flexibility, the concerted effort of weak intermolecular interactions, and their role in the expression of the molecular fit.

The axial/equatorial conformational landscape and intramolecular dispersion: new insights from the rotational spectra of monoterpenoids

2019 ◽  
Vol 21 (47) ◽  
pp. 26111-26116 ◽  
Author(s):  
Donatella Loru ◽  
Annalisa Vigorito ◽  
Andreia F. M. Santos ◽  
Jackson Tang ◽  
M. Eugenia Sanz
Keyword(s):  
Quantum Chemistry ◽  
Rotational Spectroscopy ◽  
Theoretical Methods ◽  
Rotational Spectra ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape

Using rotational spectroscopy and quantum chemistry calculations, we show that intramolecular dispersion stabilises the axial conformers of monoterpenoids, and that an accurate account of these interactions is challenging for theoretical methods.

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 Large Amplitude Torsions in Nitrotoluene Isomers Studied by Rotational Spectroscopy and Quantum Chemistry Calculations

ChemPhysChem ◽  
2020 ◽  
Vol 21 (22) ◽  
pp. 2487-2487
Author(s):  
Anthony Roucou ◽  
Manuel Goubet ◽  
Isabelle Kleiner ◽  
Sabath Bteich ◽  
Arnaud Cuisset
Keyword(s):  
Quantum Chemistry ◽  
Large Amplitude ◽  
Rotational Spectroscopy ◽  
Quantum Chemistry Calculations

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.

scholarly journals Assessing the Sequence Dependence of Pyrimidine-Pyrimidone (6-4) Photoproduct in a Duplex Double-Stranded DNA: A Challenge for Microsecond Range Simulation

2020 ◽  
Author(s):  
Natacha Gillet ◽  
Alessio Bartocci ◽  
Elise Dumont
Keyword(s):  
Dna Bending ◽  
Dna Recognition ◽  
Structural Reorganization ◽  
Sequence Dependence ◽  
Double Stranded Dna ◽  
Conformational Landscape ◽  
Non Covalent Interactions ◽  
Dynamics Simulations ◽  
Close Sequence ◽  
Covalent Interactions

Sequence dependence of the (6-4)photoproduct dynamics when embedded in six 25-bp duplexes is evaluated along extensive unbiased and enhanced (replica exchange with solute tempering, REST2) molecular dynamics simulations. The structural reorganization as the central pyrimidines become covalently tethered is traced back in terms of non-covalent interactions, DNA bending and extrusion of adenines of the opposite strands. The close sequence pattern impacts the conformational landscape around the lesion, inducing a different upstream and downstream flexibilities. Moreover, REST2 simulations allow to probe structures possibly important for damaged DNA recognition. <br>

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