In-Silico Study of Beta-Sesquiphellandrene as an Inhibitory Natural Compound of Spike Protein in SARS-CoV2

EasyChair Preprint no. 7188

Abstract

The purpose of this research is to determine the bioactivity of the ginger compound Beta-Sesquiphellandrene as a spike protein inhibitory compound in SARS-CoV2. This research was carried out using molecular docking and the PyRx 0.8 application. The chemical structure of the Beta-Sesquiphellandrene compound used is Beta-sesquiphellandrene ((3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene). The spike protein, which was used as the target protein, was obtained from the RSCB-PDB server under the PDB ID 2GHW. When compared to control compounds, the results showed that the Beta-Sesquiphellandrene compound has less potential as a spike protein inhibitory in SARS-Cov-2 (remdesivir). The value of binding affinity Beta-sesquiphellandrene with spike protein was -5.5, while the value of binding affinity Beta-sesquiphellandrene with control compound was -7.3. The AdmetSAR analysis of the Beta-sesquiphellandrene compound revealed that it was not hepatotoxic, whereas the control compound was. The results of the Swissadme analysis of the Beta-sesquiphellandrene compound revealed that Beta-sesquiphellandrene complied with Lipinski's rule, whereas the control compound did not.

Keyphrases: Beta-Sesquiphellandrene, molecular docking, Remdesivir, SARS-CoV2, Spike protein

@Booklet{EasyChair:7188,
  author = {Evitasari and Andi Ariyandy and Sulfahri},
  title = {In-Silico Study of Beta-Sesquiphellandrene as an Inhibitory Natural Compound of Spike Protein in SARS-CoV2},
  howpublished = {EasyChair Preprint no. 7188},

  year = {EasyChair, 2021}}