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: 2D, Two Dimensional; 3D, Three dimensional; ADME/T; ADME/T, Absorption Distribution Metabolism and Extraction Toxicity; BP, Biological process; Docking; GC-MS, Gas Chromatography-mass spectrography; GO, Gene Ontology; LC, Lantana camara; MD, Molecular Dynamic; MF, Molecular Function; Molecular Dynamic; Network analysis; PDB, Protein Data Bank; RMSD, Root mean square deviations; RMSF, Root means square fluctuation; SAR, Specific Absorption Rate; SARs-CoV; SPC, Simple point charge; SSE, Secondary structure elements; VS, Virtual Screening.
© 2022 The Authors. Published by Elsevier Ltd.