Abstract:
:There has been growing interest in the research of flavonoids due to their potential antiviral activities. Recently, some natural flavonoids have shown potential inhibitory activity against zika virus NS3-NS2B protease. In order to accelerate the drug discovery efforts using flavonoids, a Monte Carlo simulation-based QSAR method has been applied to find out the structural requirements for the inhibitory activity. The best QSAR model was obtained using SMILES descriptors and HSG descriptors with 1EC connectivity with the following statistical parameters: R 2 = 0.9569 and Q 2 = 0.9050 for the test set. The best model was further utilised for the prediction of inhibitory activity of some other natural flavonoids. Four flavonoids (amentoflavone, fisetin, isorhamnetin and theaflavin-3-gallate) have shown higher predicted inhibitory activity and further validated by performing docking analysis. This study may help in understanding and performing natural flavonoids-based drug discovery against zika virus.
journal_name
Nat Prod Resjournal_title
Natural product researchauthors
Bhargava S,Patel T,Gaikwad R,Patil UK,Gayen Sdoi
10.1080/14786419.2017.1413574subject
Has Abstractpub_date
2019-03-01 00:00:00pages
851-857issue
6eissn
1478-6419issn
1478-6427journal_volume
33pub_type
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