A Molecular Docking Approach to Evaluate the Pharmacological Properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-(3-hydroxyphenyl)vinyl)-5-(thiophen-2-yl)1H-1,2,3-triazole-4-carbohydrazide Treatment Candidate for Use against COVID-19

Year 2022, , 27 - 31, 30.12.2022

Mohamed Alamin Mohammed Ahmed

https://doi.org/10.51539/biotech.1110858

Abstract

In recent years, the new coronavirus known as COVID-19 has recently caused a pandemic that has caused serious health problems. Currently, the virus is spreading rapidly all over the world , and finding potential antiviral drugs that can inhibit virus proteins is crucial. Recently, CoVID-19 crystal structure elucidated such as major protease Mpro (PDB: 6LU7), SARS-CoV- main peptidase (2GTB), human ACE2 (PDB: 1O86), human coronavirus papain-like proteases (PDB: 4OW0) SARS-Coronavirus NSP12 protein (PDB: 6NUR), COVID-19 main protease (PDB:6lu7) . These proteins are important for replication of virus , so they are potential targets for CoVID-19 drugs.
In this study, we used the molecular docking models to study the binding interactions between anodyne called 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-(3-hydroxyphenyl)vinyl)-5-(thiophen-2-yl)-1H-1,2,3-triazole-4-carbohydrazide(Zinc ID 000002613203) using MOE 2015.10.
It has been observed Obtained results by molecular docking showed that a stronger bond and high affinity with 4OW0 -8.1949, 6lu7 -7.7925, 1O86-7.5757, -6.7832 -7.4101, 2GTB -7.2510 kcal/mol)
Based on the binding energy score, these compound are suitable for testing against Coronavirus and could be considered potential inhibitors COVID-19 infection.)

Keywords

Anti-viral effects, Molecular docking, MOE, COVID-19

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