In silico Study of Antiviral Activity of Polyphenol Compounds from Ocimum basilicum by Molecular Docking, ADMET, and Drug-Likeness Analysis.

Dikdik Kurnia Salsabila Aqila PutriSefren Geiner TumilaarAchmad ZainuddinHendra Dian Adhita DharsonoMeiny Faudah Amin

Published in: Advances and applications in bioinformatics and chemistry : AABC (2023)

Based on the data obtained, Apigenin-7-glucuronide and dihydrokaempferol-3-glucoside are compounds that have more potential to have an antiviral effect on the main protease enzyme than aesculetin. Based on pharmacokinetic parameters and drug-likeness, three compounds can be used as lead compounds for further research.

Keyphrases

molecular docking
molecular dynamics simulations
risk assessment
big data
machine learning
adverse drug
climate change
drug induced