Computational screening and identifying binding interaction of anti-viral and anti-malarial drugs: Toward the potential cure for SARS-CoV-2
AbstractSince the emergence of 2019 novel coronavirus (also known as SARS-CoV-2) to date, effective treatment for the patients was reported to be some anti-viral for flu and HIV-1 or anti-malaria drugs. To understand the finer details of the molecular interactions and complexation between these proteinase inhibitors and the COVID-19, virus sequence analysis in comparison to SARS coronavirus and molecular docking were carried out. Results showedfavourable binding for the current treatment of drugs and 7 additional possible effective drugs, DB06290 (Simeprevir, Hepatitis C drug), DB09183 (Dasabuvir, Hepatitis C drug), DB01232 (Saquinavir, HIV-1 drug), DB00254 (Doxycycline, Malaria drug), DB01117 (Atovaquone, Malaria drug), DB04835(Maraviroc, HIV-1 drug), DB08930 (Dolutegravir, Hepatitis C drug) with good binding affinities towards COVID-19 in the range of -8.7 to -8.0 kcal/mol. Analysis of the interaction residues of the docked complex was mapped in a 2D diagram to explain the interaction with the proteinase binding pocket. Repurposed drugs from our recommendation may help battle the new coronavirus and subject for additional examination.
Author(s) shall retain the copyright of their work and grant the Journal/Publisher right for the first publication with the work simultaneously licensed under:
Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0). This license allows for the copying, distribution and transmission of the work, provided the correct attribution of the original creator is stated. Adaptation and remixing are also permitted.
This broad license intends to facilitate free access to, as well as the unrestricted reuse of, original works of all types for non-commercial purposes.
The author(s) permits HH Publisher to publish this article that has not been submitted elsewhere.