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In silico screening of some naturally occurring bioactive compounds predicts potential inhibitors against SARS-COV-2 (COVID-19) protease

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Title In silico screening of some naturally occurring bioactive compounds predicts potential inhibitors against SARS-COV-2 (COVID-19) protease
 
Creator Mishra, Ashok Kumar
Gupta, Vimlesh
Tewari, Satya Prakash
 
Subject DFT
Ligand-protein interaction
Molecular-Docking
Phytochemicals
Potential inhibitors
 
Description 416-425
The reports pertaining to the mitigation and treatment of the COVID-19 pandemic are still lacking. Compatibility of the natural products and availability of the modern computational techniques motivated us to carry out In Silico investigations on some bioactive natural compounds reportedly found in the fruits and leaves of Anthocephalus Cadamba commonly known as Kadam or Kadamb Tree, aiming to predict the potential inhibitors against the aforesaid virus. Having modeled the ground state ligand structure of the nine natural compounds applying density functional theory at B3LYP/631+G (d, p) level, we have performed their molecular docking with SARS-COV-2 protease to calculate the binding affinity as well as to screen the binding at S-protein site during ligand-protein interactions. Out of these nine studied naturally occurring compounds; Oleanic Acid has been appeared to be a potential inhibitor for COVID-19 followed by Ursolic Acid, Iso-Vallesiachotamine, Vallesiachotamine, Cadambine, Vincosamide-N-Oxide, Isodihydroamino-cadambine, Pentyle Ester of Chlorogenic Acid and D-Myo-Inositol. Hence, these bioactive natural compounds or their structural analogs may be explored as an anti-COVID-19 drug agents. The solubility and solvent-effect related to the phytochemicals may be the point of concern. In vivo investigations on these proposed natural compounds or their structural analogs are invited for designing and developing the potential medicine/vaccine for the treatment of COVID-19 pandemic.
 
Date 2021-10-06T06:54:24Z
2021-10-06T06:54:24Z
2021-10
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/58245
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.58(5) [October 2021]