This approach in Docking, ADME/Toxicityand network analysis, molecular dynamic studies on novel 2,4-Ditertbutyl-phenolresulted in the detection of potential drug.
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Many molecules approved are natural product or derived from this.
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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.
Graphical Abstract
Keywords
ADME/T
Network analysis
Docking
Molecular Dynamic
SARs-CoV
Abbreviations
ADME/T
Absorption Distribution Metabolism and Extraction Toxicity