scholarly journals Rosmarinic Acid Exhibits Anticancer Effects via MARK4 Inhibition

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Saleha Anwar ◽  
Anas Shamsi ◽  
Mohd Shahbaaz ◽  
Aarfa Queen ◽  
Parvez Khan ◽  
...  
Keyword(s):  
Rosmarinic Acid ◽  
Drug Target ◽  
Entropy Change ◽  
Simulation Studies ◽  
Early Step ◽  
Anticancer Effects ◽  
Different Types ◽  
Critical Residues ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Abstract Microtubule affinity regulating kinase (MARK4) is a potential drug target for different types of cancer as it controls the early step of cell division. In this study, we have screened a series of natural compounds and finally identified rosmarinic acid (RA) as a potential inhibitor of MARK4. Molecular docking and 500 ns all-atom simulation studies suggested that RA binds to the active site pocket of MARK4, forming enough number of non-covalent interactions with critical residues and MARK4-RA complex is stable throughout the simulation trajectory. RA shows an excellent binding affinity to the MARK4 with a binding constant (K) of 107 M−1. Furthermore, RA significantly inhibits MARK4 activity (IC50 = 6.204 µM). The evaluation of enthalpy change (∆H) and entropy change (∆S) suggested that the MARK4-RA complex formation is driven by hydrogen bonding and thus complexation process is seemingly specific. The consequence of MARK4 inhibition by RA was further evaluated by cell-based tau-phosphorylation studies, which suggested that RA inhibited the phosphorylation of tau. The treatment of cancer cells with RA significantly controls cell growth and subsequently induces apoptosis. Our study provides a rationale for the therapeutic evaluation of RA and RA-based inhibitors in MARK4 associated cancers and other diseases.

Covalent and non-covalent interactions of cyanidin-3-O-glucoside with milk proteins revealed modifications in protein conformational structures, digestibility, and allergenic characteristics

2021 ◽  
Author(s):  
Qiaozhi Zhang ◽  
Zhouzhou Cheng ◽  
Ruyan Chen ◽  
Yanbo Wang ◽  
Song Miao ◽  
...  
Keyword(s):  
Milk Proteins ◽  
Different Types ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Currently, there is a need to explore the consequences of different types of protein-anthocyanin complexations, as well as possible changes in the nutrition and allergenicity of formed complexes. Here, we...

scholarly journals Columnar Aggregates of Azobenzene Stars: Exploring Intermolecular Interactions, Structure, and Stability in Atomistic Simulations

Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7598
Author(s):  
Markus Koch ◽  
Marina Saphiannikova ◽  
Olga Guskova
Keyword(s):  
Hydrogen Bonds ◽  
Md Simulations ◽  
Binding Energies ◽  
Atomistic Simulations ◽  
Π Interactions ◽  
Different Types ◽  
Non Covalent Interactions ◽  
Experimental Works ◽  
Supramolecular Aggregates ◽  
Covalent Interactions

We present a simulation study of supramolecular aggregates formed by three-arm azobenzene (Azo) stars with a benzene-1,3,5-tricarboxamide (BTA) core in water. Previous experimental works by other research groups demonstrate that such Azo stars assemble into needle-like structures with light-responsive properties. Disregarding the response to light, we intend to characterize the equilibrium state of this system on the molecular scale. In particular, we aim to develop a thorough understanding of the binding mechanism between the molecules and analyze the structural properties of columnar stacks of Azo stars. Our study employs fully atomistic molecular dynamics (MD) simulations to model pre-assembled aggregates with various sizes and arrangements in water. In our detailed approach, we decompose the binding energies of the aggregates into the contributions due to the different types of non-covalent interactions and the contributions of the functional groups in the Azo stars. Initially, we investigate the origin and strength of the non-covalent interactions within a stacked dimer. Based on these findings, three arrangements of longer columnar stacks are prepared and equilibrated. We confirm that the binding energies of the stacks are mainly composed of π–π interactions between the conjugated parts of the molecules and hydrogen bonds formed between the stacked BTA cores. Our study quantifies the strength of these interactions and shows that the π–π interactions, especially between the Azo moieties, dominate the binding energies. We clarify that hydrogen bonds, which are predominant in BTA stacks, have only secondary energetic contributions in stacks of Azo stars but remain necessary stabilizers. Both types of interactions, π–π stacking and H-bonds, are required to maintain the columnar arrangement of the aggregates.

Evaluation of the interactions between rosmarinic acid and bovine milk casein

RSC Advances ◽  
2015 ◽  
Vol 5 (107) ◽  
pp. 88529-88538 ◽  
Author(s):  
Vincenza Ferraro ◽  
Ana Raquel Madureira ◽  
Pedro Fonte ◽  
Bruno Sarmento ◽  
Ana M. Gomes ◽  
...  
Keyword(s):  
Rosmarinic Acid ◽  
Bovine Milk ◽  
Non Covalent Interactions ◽  
Milk Casein ◽  
Covalent Interactions

Non-covalent interactions occur between rosmarinic acid and caseins.

scholarly journals Non-covalent interactions in electrochemical reactions and implications in clean energy applications

2018 ◽  
Vol 20 (23) ◽  
pp. 15680-15686 ◽  
Author(s):  
Botao Huang ◽  
Sokseiha Muy ◽  
Shuting Feng ◽  
Yu Katayama ◽  
Yi-Chun Lu ◽  
...  
Keyword(s):  
Clean Energy ◽  
Entropy Change ◽  
Solvation Shell ◽  
Electrochemical Reactions ◽  
Control Reaction ◽  
Energy Applications ◽  
Electrochemical Conversion ◽  
Redox Kinetics ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Tuning redox solvation shell disordering was suggested to control reaction entropy change and redox kinetics in thermal electrochemical conversion.

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY

2017 ◽  
Author(s):  
Cristobal Perez ◽  
Melanie Schnell ◽  
Peter Schreiner ◽  
Norbert Mitzel ◽  
Yury Vishnevskiy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Vapour Pressure Isotope Effect on Evaporation from Pure Organic Phases - a PIMD Approach

2020 ◽  
Author(s):  
Luis Vasquez ◽  
Agnieszka Dybala-Defratyka
Keyword(s):  
Path Integral ◽  
Vapour Pressure ◽  
Density Functional ◽  
Isotope Effects ◽  
Tight Binding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Special Importance ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p></p><p>Very often in order to understand physical and chemical processes taking place among several phases fractionation of naturally abundant isotopes is monitored. Its measurement can be accompanied by theoretical determination to provide a more insightful interpretation of observed phenomena. Predictions are challenging due to the complexity of the effects involved in fractionation such as solvent effects and non-covalent interactions governing the behavior of the system which results in the necessity of using large models of those systems. This is sometimes a bottleneck and limits the theoretical description to only a few methods.<br> In this work vapour pressure isotope effects on evaporation from various organic solvents (ethanol, bromobenzene, dibromomethane, and trichloromethane) in the pure phase are estimated by combining force field or self-consistent charge density-functional tight-binding (SCC-DFTB) atomistic simulations with path integral principle. Furthermore, the recently developed Suzuki-Chin path integral is tested. In general, isotope effects are predicted qualitatively for most of the cases, however, the distinction between position-specific isotope effects observed for ethanol was only reproduced by SCC-DFTB, which indicates the importance of using non-harmonic bond approximations.<br> Energy decomposition analysis performed using the symmetry-adapted perturbation theory (SAPT) revealed sometimes quite substantial differences in interaction energy depending on whether the studied system was treated classically or quantum mechanically. Those observed differences might be the source of different magnitudes of isotope effects predicted using these two different levels of theory which is of special importance for the systems governed by non-covalent interactions.</p><br><p></p>

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