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Abstract

IN-SILICO STUDY ON SOME VIRAL NEURAMINIDASE INHIBITORS (NAIS)

Yahya Abduh Salim Mohamed*

ABSTRACT

The drug of first choice in treatment of epidemic disease specially - todays that is COVID19 is Emergency, so this study concerned on study the interaction of some antiviral, antimalarial and antibiotics with neuraminidase enzyme that is responsible on viral reproduction by budding from the host cell and spreading viral disease. A simulation study was done in this research using molecular operating environment (MOE) software for mimic the biological activity of the studied drugs and viral neuraminidase enzyme and computational analysis was done. Quantitative structure activity relationship QSAR study for the interaction of the studied ligands with the mentioned enzyme was carried out, evaluated and validated. QSAR revealed the most effective factors in the interaction of the enzyme and the studied drugs that include the molecular descriptors; topological polar surface area TPSA and number of H- bond acceptor atoms (a-acc). The QSAR was Evaluated and validated using MOE. This study showed the probability of using the studied drugs as Anti- COVID19 remedies.

Keywords: Anti-COVID19, chloroquine, hydroxychloroquine, zanamivir, viral neuraminidase inhibitors.


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