Phytoconstituents of Artemisia Annua as potential inhibitors of SARS CoV2 main protease: an in silico study
Eraj Irfan, Erum Dilshad, Faisal Ahmad, Fahad Nasser Almajhdi, Tajamul Hussain, Gholamreza Abdi, Yasir Waheed
BMC Infectious Diseases, doi:10.1186/s12879-024-09387-w
Background In November 2019, the world faced a pandemic called SARS-CoV-2, which became a major threat to humans and continues to be. To overcome this, many plants were explored to find a cure. Methods Therefore, this research was planned to screen out the active constituents from Artemisia annua that can work against the viral main protease Mpro as this non-structural protein is responsible for the cleavage of replicating enzymes of the virus. Twenty-five biocompounds belonging to different classes namely alpha-pinene, beta-pinene, carvone, myrtenol, quinic acid, caffeic acid, quercetin, rutin, apigenin, chrysoplenetin, arteannunin b, artemisinin, scopoletin, scoparone, artemisinic acid, deoxyartemisnin, artemetin, casticin, sitogluside, beta-sitosterol, dihydroartemisinin, scopolin, artemether, artemotil, artesunate were selected. Virtual screening of these ligands was carried out against drug target Mpro by CB dock.
Results Quercetin, rutin, casticin, chrysoplenetin, apigenin, artemetin, artesunate, sopolin and sito-gluside were found as hit compounds. Further, ADMET screening was conducted which represented Chrysoplenetin as a lead compound. Azithromycin was used as a standard drug. The interactions were studied by PyMol and visualized in LigPlot. Furthermore, the RMSD graph shows fluctuations at various points at the start of simulation in Top1 (Azithromycin) complex system due to structural changes in the helix-coil-helix and beta-turn-beta changes at specific points resulting in increased RMSD with a time frame of 50 ns. But this change remains stable after the extension of simulation time intervals till 100 ns. On other side, the Top2 complex system remains highly stable throughout the time scale. No such structural dynamics were observed bu the ligand attached to the active site residues binds strongly.
Conclusion This study facilitates researchers to develop and discover more effective and specific therapeutic agents against SARS-CoV-2 and other viral infections. Finally, chrysoplenetin was identified as a more potent drug candidate to act against the viral main protease, which in the future can be helpful.
Supplementary Information The online version contains supplementary material available at https:// doi. org/ 10. 1186/ s12879-024-09387-w. Supplementary Materials 1: Table S1 . Applicability of Lipinski rule. Table S2 Selected ligands with structural information. Table S3 Absorption properties of the ligands and standard drug. Table S4 Distribution properties of the ligands and standard drug. Table S5 Lipinski's Rule Comparison.
Authors' contributions Eraj Irfan: Concept, methodology, formal analysis, data curation, manuscript writing, final approval. Erum Dilshad: Concept, methodology, formal analysis, data curation, manuscript editing, Supervision, final approval. Faisal Ahmad: methodology, formal analysis, data curation, manuscript writing, manuscript editing, final approval. Fahad N Almajhdi: methodology, formal analysis, data curation, manuscript editing, Supervision, resources, final approval. Tajamul Hussain: methodology, formal analysis, data curation, manuscript editing, resources, final approval. Gholamreza Abdi: methodology, formal analysis, data curation, manuscript editing, resources, final approval. Yasir Waheed: Concept, methodology, formal analysis, data curation, manuscript editing, Supervision, resources, final approval.
Declarations Ethics approval and consent to participate It's a computational work, ethical approval not required.
Consent for publication Not applicable.
Competing interests The authors declare no competing interests.
..
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' <jats:p>Quercetin, rutin, casticin, chrysoplenetin, apigenin, artemetin, '
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