Elsevier

Energy Nexus

Volume 6, 16 June 2022, 100080
Energy Nexus

Plant‐Based Natural Bioactive Compounds 2,4‐Ditert‐Butylphenolas: A Potential Candidates Against SARS‐Cov‐2019

https://doi.org/10.1016/j.nexus.2022.100080Get rights and content
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Highlights

  • This approach in Docking, ADME/Toxicityand network analysis, molecular dynamic studies on novel 2,4-Ditertbutyl-phenolresulted in the detection of potential drug.

  • Many molecules approved are natural product or derived from this.

  • Natural products have been a successful source for screening for antiviral drug.

Abstract

The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ingredients. In our present research focuses on identifying and recognizing bioactive chemicals in Lantana camara, by evaluating their potential toward new coronaviruses and confirming the findings using molecular docking, ADMET, network analysis and dynamics investigations.. The spike protein receptor binding domain were docked with 25 identified compounds and 2,4-Ditertbutyl-phenol (-6.3kcal/mol) shows highest docking score, its interactions enhances the increase in binding and helps to identify the biological activity. The ADME/toxicity result shows that all the tested compounds can serve as inhibitors of the enzymes CYP1A2 and CYP2D6. In addition, Molecular dynamics simulations studies with reference inhibitors were carried out to test the stability. This study identifies the possible active molecules against the receptor binding domain of spike protein, which can be further exploited for the treatment of novel coronavirus 2019. The results of the toxicity risk for phytocompounds and their active derivatives showed a moderate to good drug score.

Keywords

ADME/T
Network analysis
Docking
Molecular Dynamic
SARs-CoV

Abbreviations

ADME/T
Absorption Distribution Metabolism and Extraction Toxicity
PDB
Protein Data Bank
VS
Virtual Screening
GC-MS
Gas Chromatography-mass spectrography
2D
Two Dimensional
3D
Three dimensional
SAR
Specific Absorption Rate
MD
Molecular Dynamic
RMSD
Root mean square deviations
SSE
Secondary structure elements
RMSF
Root means square fluctuation
LC
Lantana camara
GO
Gene Ontology
BP
Biological process
MF
Molecular Function
SPC
Simple point charge

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