ISSN 2394-5125
 

Research Article 


QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya.

Abstract
There was a major outbreak of COVID-19 disease during December 2019 in China and later in March 2020, it was announced by World Health Organization to be a pandemic disease throughout the globe due to its infection all over the world caused by the pathogenic strain of Coronavirus. Currently, there is no known effective treatment and targeted therapeutics to cure COVID-19 disease. Hence there is an emergency need to develop a new drug against this COVID-19 disease. The main aim of the current in silico study is to identify an effective drug that can inhibit the coronavirus without any side effects. Here, we have identified two main target proteins, 6LU7 and 2AJF which are the leading cause of the disease and analyzed their structure using the PDB database. Many studies have already proven that herbal plant compounds, in general, are recognized as healthier products than synthetic drugs. Hence we have selected 247 antiviral phytochemical compounds from 122 herbal plants through a literature survey and analyzed the 2D structure of compounds using the PubChem database. Further, Virtual screening and QSAR (Quantitative Structure Activity Relationship) studies were carried out and we reported the best 4 phytochemical compounds. For the better prediction of interaction between proteins and ligands, we have performed pharmacophore mapping studies and protein dynamics studies using various bioinformatics tools. Finally, Molecular Docking was performed between the reported best compounds and the target proteins to study their interaction profile. The results exhibited the best binding energy and interaction with the active site of the two target proteins. Further in vitro studies with the above compounds would lead to the identification and discovery of novel Coronavirus inhibitor.

Key words: Coronavirus, Pharmacophore mapping, QSAR, virtual screening, Molecular Docking.


 
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How to Cite this Article
Pubmed Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya. QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH. JCR. 2020; 7(10): 445-465. doi:10.31838/jcr.07.10.93


Web Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya. QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH. http://www.jcreview.com/?mno=114552 [Access: August 17, 2021]. doi:10.31838/jcr.07.10.93


AMA (American Medical Association) Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya. QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH. JCR. 2020; 7(10): 445-465. doi:10.31838/jcr.07.10.93



Vancouver/ICMJE Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya. QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH. JCR. (2020), [cited August 17, 2021]; 7(10): 445-465. doi:10.31838/jcr.07.10.93



Harvard Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya (2020) QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH. JCR, 7 (10), 445-465. doi:10.31838/jcr.07.10.93



Turabian Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya. 2020. QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH. Journal of Critical Reviews, 7 (10), 445-465. doi:10.31838/jcr.07.10.93



Chicago Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya. "QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH." Journal of Critical Reviews 7 (2020), 445-465. doi:10.31838/jcr.07.10.93



MLA (The Modern Language Association) Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya. "QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH." Journal of Critical Reviews 7.10 (2020), 445-465. Print. doi:10.31838/jcr.07.10.93



APA (American Psychological Association) Style

Mahendran Radha, Dhananya.S, Amrutha.P.Murugan, Jeyabhaskar Suganya (2020) QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP & PHARMACOPHORE MAPPING STUDIES OF FEW NATURAL COMPOUNDS FROM HERBAL PLANTS AGAINST CORONAVIRUS: A COMPUTER AIDED DRUG DESIGN APPROACH. Journal of Critical Reviews, 7 (10), 445-465. doi:10.31838/jcr.07.10.93