scholarly journals Potential of Hydroxybenzoic Acids From Graptopetalum paraguayense for Inhibiting of Herpes Simplex Virus DNA Polymerase – Metabolome Profiling, Molecular Docking and Quantum-chemical Analysis

2021 ◽  
Author(s):  
Nadezhda Hristova Todorova ◽  
Miroslav Angelov Rangelov ◽  
Ivayla Nedyalkova Dincheva ◽  
Ilian Kostadinov Badjakov ◽  
Venelin Georgiev Enchev ◽  
...  
Keyword(s):  
Amino Acids ◽  
Molecular Docking ◽  
Phenolic Compounds ◽  
Chemical Analysis ◽  
Dna Polymerase ◽  
Virus Replication ◽  
Phenolic Acids ◽  
Quantum Chemical ◽  
Quantum Chemical Analysis ◽  
Hydroxybenzoic Acids

According to our previous investigation the total methanol extract from Graptopetalum paraguayense E. Walther demonstrates a significant inhibitory effect on HSV-1. To clarify what causes this inhibitory activity on HSV-1, a metabolic profile of the plant was performed. Three main fractions: non-polar substances, polar metabolites and phenolic compounds were obtained and GC-MS analysis was carried out. Since it is well known that phenolic compounds show a significant anti-herpes effect and that viral DNA polymerase (DNApol) appears to play a key role in HSV virus replication, we present a docking and quantum-chemical analysis of the binding of these compounds to viral DNApol amino acids. Fourteen different phenolic acids found by GS/MS analyses, were used in molecular docking simulations. According to the interaction energies of all fourteen ligands in the DNApol pockets based on docking results, DFT calculations were performed on the five optimally interacting with the receptor acids. It was found that hydroxybenzoic acids from phenolic fraction of Graptopetalum paraguayense E. Walther show a good binding affinity to the amino acids from the active site of the HSV DNApol, but significantly lower than that of acyclovir. The mode of action on virus replication of acyclovir (by DNApol) is different from that of the plant phenolic acids one, probably.

scholarly journals Potential of Hydroxybenzoic Acids from Graptopetalum paraguayense for Inhibiting of Herpes Simplex Virus DNA Polymerase – Metabolome Profiling, Molecular Docking and Quantum-chemical Analysis

2021 ◽  
Author(s):  
Nadezhda Hristova Todorova ◽  
Miroslav Angelov Rangelov ◽  
Ivayla Nedyalkova Dincheva ◽  
Ilian Kostadinov Badjakov ◽  
Venelin Georgiev Enchev ◽  
...  
Keyword(s):  
Amino Acids ◽  
Molecular Docking ◽  
Phenolic Compounds ◽  
Chemical Analysis ◽  
Dna Polymerase ◽  
Virus Replication ◽  
Phenolic Acids ◽  
Quantum Chemical ◽  
Quantum Chemical Analysis ◽  
Hydroxybenzoic Acids

According to our previous investigation the total methanol extract from Graptopetalum paraguayense E. Walther demonstrates a significant inhibitory effect on HSV-1. To clarify what causes this inhibitory activity on HSV-1, a metabolic profile of the plant was performed. Three main fractions: non-polar substances, polar metabolites and phenolic compounds were obtained and GC-MS analysis was carried out. Since it is well known that phenolic compounds show a significant anti-herpes effect and that viral DNA polymerase (DNApol) appears to play a key role in HSV virus replication, we present a docking and quantum-chemical analysis of the binding of these compounds to viral DNApol amino acids. Fourteen different phenolic acids found by GS/MS analyses, were used in molecular docking simulations. According to the interaction energies of all fourteen ligands in the DNApol pockets based on docking results, DFT calculations were performed on the five optimally interacting with the receptor acids. It was found that hydroxybenzoic acids from phenolic fraction of Graptopetalum paraguayense E. Walther show a good binding affinity to the amino acids from the active site of the HSV DNApol, but significantly lower than that of acyclovir. The mode of action on virus replication of acyclovir (by DNApol) is different from that of the plant phenolic acids one, probably.

Quantum-Chemical Analysis of Thermodynamics of Two-Dimensional Cluster Formation of α-Amino Acids at the Air/Water Interface

2009 ◽  
Vol 113 (52) ◽  
pp. 16557-16567 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Fomina ◽  
E. A. Belyaeva ◽  
E. V. Aksenenko ◽  
D. Vollhardt ◽  
...  
Keyword(s):  
Amino Acids ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Cluster Formation ◽  
Water Interface ◽  
Two Dimensional ◽  
Quantum Chemical Analysis ◽  
Air Water Interface

Quantum-Chemical Analysis of Thermodynamics of Two-Dimensional Cluster Formation of Racemic α-Amino Acids at the Air/Water Interface

2011 ◽  
Vol 115 (10) ◽  
pp. 2264-2281 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Fomina ◽  
E. A. Belyaeva ◽  
E. V. Aksenenko ◽  
V. B. Fainerman ◽  
...  
Keyword(s):  
Amino Acids ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Cluster Formation ◽  
Water Interface ◽  
Two Dimensional ◽  
Quantum Chemical Analysis ◽  
Air Water Interface

scholarly journals Impact of Foliar Application of Amino Acids on Total Phenols, Phenolic Acids Content of Different Mints Varieties under the Field Condition

Plants ◽  
2021 ◽  
Vol 10 (3) ◽  
pp. 599
Author(s):  
Živilė Tarasevičienė ◽  
Aloyzas Velička ◽  
Aurelija Paulauskienė
Keyword(s):  
Amino Acids ◽  
Phenolic Compounds ◽  
Phenolic Acids ◽  
Foliar Application ◽  
Mentha Piperita ◽  
Total Phenolic ◽  
Total Phenol Content ◽  
Individual Response ◽  
Total Phenols ◽  
Wide Range

Phenolic compounds have a number of benefits to human health and can be used as preventive compounds for the development of some chronic diseases. Mentha plants are not only a good source of essential oils, but also contain significant levels of wide range of phenolic compounds. The aim of this research was to investigate the possibility to increase phenols content in Mentha plants under the foliar application with L-phenylalanine, L-tryptophan, L-tyrosine at two concentrations (100 mg L−1 and 200 mg L−1) and to create preconditions for using this plant for even more diverse purposes. Quantitative and qualitative analyses of phenols in mints were performed by HPLC method. Foliar application of amino acids increased the total phenol content from 1.22 to 3.51 times depending on the treatment and mint variety. The most pronounced foliar application to total phenols content was tryptophane especially in Mentha piperita “Swiss”. Mentha piperita “Swiss” was affected most by foliar application and the amount of total phenolic acids depending on the treatment ranged from 159.25 to 664.03 mg 100 g−1 (DW), respectively, non-sprayed and sprayed with tryptophane 100 mg L−1. Our results suggest that the biophenol content varies according to such factors as foliar application and variety, and every single mint variety has individual response to different applications of amino acids.

Sign in / Sign up

Export Citation Format

Share Document