Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Version 1 : Received: 27 November 2021 / Approved: 30 November 2021 / Online: 30 November 2021 (12:16:41 CET)
Version 2 : Received: 13 December 2021 / Approved: 15 December 2021 / Online: 15 December 2021 (10:58:46 CET)

How to cite: Todorova, N.H.; Rangelov, M.A.; Dincheva, I.N.; Badjakov, I.K.; Enchev, V.G.; Markova, N.V. Potential of Hydroxybenzoic Acids from Graptopetalum paraguayense for Inhibiting of Herpes Simplex Virus DNA Polymerase – Metabolome Profiling, Molecular Docking and Quantum-chemical Analysis. Preprints 2021, 2021110568 (doi: 10.20944/preprints202111.0568.v1). Todorova, N.H.; Rangelov, M.A.; Dincheva, I.N.; Badjakov, I.K.; Enchev, V.G.; Markova, N.V. Potential of Hydroxybenzoic Acids from Graptopetalum paraguayense for Inhibiting of Herpes Simplex Virus DNA Polymerase – Metabolome Profiling, Molecular Docking and Quantum-chemical Analysis. Preprints 2021, 2021110568 (doi: 10.20944/preprints202111.0568.v1).

Abstract

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.

Keywords

Graptopetalum paraguayense E. Walter; anti-HSV activities; hydroxybenzoic (phenolic) acids; molecular docking; DFT.

Subject

CHEMISTRY, Organic Chemistry

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our diversity statement.

Leave a public comment
Send a private comment to the author(s)
Views 0
Downloads 0
Comments 0
Metrics 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.

We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.