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Molecular Docking Study to Identify the Best among the Approved Anti-Viral Drugs

Journal: International Journal of Science and Research (IJSR) (Vol.9, No. 4)

Publication Date:

Authors : ; ; ; ;

Page : 714-718

Keywords : COVID-19; Anti virals; Hydroxychloroquine; Binding Energy; Molecular Docking;

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Background: The mortality rate was increasing day by day and as of march 2020 the reported deaths are 21, 031. In a novel and life threatening condition when there is no medicine or vaccine available a drug repurposing technique can be used. Currently, there are few antivirals available for COVID-19 and many of the potent drugs of antivirals, repurposed drugs are under urgent investigation. Aims: To identify the potential of some approved antiviral drugs for COVID-19 using molecular docking based virtual screening. Methods: The binding energy of various anti viral drugs are determined from xray crystallaographic data using autodock vina, binding energy for the anti viral drugs that have potential against COVID 19. Results: Hydroxychloroquine, the reference drug was predicted to have a binding energy of (-5.7 Kcal/mol). in contrast 10 Anti viral drugs exhibited dock score greater than (-5.7 kcal/mol). Famiciclovir exhibited high binding energy of (-8.5kcal/mol) followed by ritonavir with the binding energy of (8.4 kcal/mol). Conclusion: This confirms the reports that some of approved antiviral drugs have potential for treatment of COVID-19. As per the study Famiciclovir and Ritonavir were identified as the effective drugs for COVID-19 therapy based on molecular docking of clinically approved anti-viral drugs in comparison with Hydroxychloroquine which can be useful to interpret the results and for selection of candidate drugs in ongoing clinical trials against COVID-19.

Last modified: 2021-06-28 17:03:45