Research Article
In-Silico analysis and molecular docking studies of phytoconstituents of Justicia adhatoda as potential inhibitors of SARS-CoV2 target proteins
@INPROCEEDINGS{10.4108/eai.7-12-2021.2314614, author={Abhinayaa Ananth Suryanarayana and Soundarya Shankar and Jeevitha Priya Manoharan and Vidyalakshmi Subramanian}, title={In-Silico analysis and molecular docking studies of phytoconstituents of Justicia adhatoda as potential inhibitors of SARS-CoV2 target proteins}, proceedings={Proceedings of the First International Conference on Combinatorial and Optimization, ICCAP 2021, December 7-8 2021, Chennai, India}, publisher={EAI}, proceedings_a={ICCAP}, year={2021}, month={12}, keywords={sars-cov 2 justicia adhatoda phytocompounds molecular docking admet anti-covid drug}, doi={10.4108/eai.7-12-2021.2314614} }- Abhinayaa Ananth Suryanarayana
Soundarya Shankar
Jeevitha Priya Manoharan
Vidyalakshmi Subramanian
Year: 2021
In-Silico analysis and molecular docking studies of phytoconstituents of Justicia adhatoda as potential inhibitors of SARS-CoV2 target proteins
ICCAP
EAI
DOI: 10.4108/eai.7-12-2021.2314614
Abstract
The outbreak of COVID 19, a pandemic disease spread by the novel Coronavirus-SARS- CoV-2 infection, there is an emerging necessity to identify potential and effective therapeutic drug candidates. Many researchers have focused on exploiting the antiviral properties of phytocompounds from traditionally used medicinal plants. Computational prediction of drug candidates has shown prospects in the identification of therapeutic targets of SARS-CoV-2. Our current study explores the possibility of identifying potential anti-COVID candidates from the phytocompounds of Justicia adhatoda by virtual screening. Molecular docking analysis of these lead compounds were performed at the binding pockets of 10 viral proteins. The compounds were analyzed for their ADMET properties, drug-likeness, and bioactivity to examine their druggability. Our findings indicate that 51.5% of phytocompounds from Justicia adhatoda are druggable against COVID-19. It was also found that the phytocompounds xanthoxylol, podophyllotoxin, quercetin, chinensinaphthol methyl ether, and apigenin could act as potential lead molecules against multiple target proteins of SARS- CoV-2..