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_aNikka Feb A. Adlaon.
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_aIn-silico screening and molecular docking study of selected flavonoids as a potential inhibitor against SARS-COV-2 3CLPRO /
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_cNikka Feb A. Adlaon.
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_cJune 2022.46
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_a101 pp.
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_aThesis: (Bachelor of Science in Chemistry) - Pamantasan ng Lungsod ng Maynila, 2022.
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_aABSTRACT: The recent Covid-19 pandemic was caused by SARS-CoV-2, which impacted the entire world. In comparison to other enzymes, the major protease, 3CLpro (MPro), is a very desirable therapeutic target due to its capacity to cleave polyprotein. This study presents a molecular docking analysis of twenty-one representative flavonoids from each subclass against the 3CLpro, as well as the prediction of drug-likeness and ADMET characteristics. According to the docking analysis, each compound binds strongly to the amino acid residues present in the active site, including the catalytic dyad His41-Cys145 and Glu166. With the exception of Rutin and Epigallocatechin gallate, the drug-likeness prediction indicated agreement with Lipinski's criterion. In-silico ADMET property prediction further demonstrates that these representative flavonoids possed favourable solubility, adsorption, penetration, non-toxic, and non-carcinogenic properties comparable to the native ligand and FDA-approved drugs such as Remdesivir and Molnupiravir. The results of this investigation can be used to further optimize the representative flavonoids, as they have the potential to become effective inhibitors of SARS-CoV-2 3CLpro and exhibit the requisite ADMET characteristics to be considered therapeutic candidates.
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