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Our earlier experimental and computational report produced the evidence on anti-viral nature of the compound seselin purified from the leaf extracts of Aegle marmelos against Bombyx mori Nuclear Polyhedrosis Virus (BmNPV). In the pandemic situation of COVID-19 caused by SARS-COV-2 virus, an in silico effort to evaluate the potentiality of the seselin has been made to test its efficacy against multiple targets of SARS-COV-2 such as SARS-CoV-2S spike protein, COVID-19 main protease and free enzyme of the SARS-CoV-2 (2019-nCoV) main protease. The ligand, seselin showed the best interaction with receptors SARS-CoV-2S protein, COVID-19 main protease and free enzyme of the SARS-CoV-2 (2019-nCoV) main protease with a binding energy of -6.6 kcal/mol, -6.9 kcal/mol and -6.7 kcal/mol, respectively. Docking analysis with three different receptors identified that all the computationally predicted lowest energy complexes were stabilized by intermolecular hydrogen bonds and stacking interactions. The aminoacid residues involved in interactions are THR111 and GLN110 for spike protein, SER1003, ALA958 and THR961 for COVID-19 main protease, and for SARS-CoV-2 (2019-nCoV) main protease, it is THR111, GLN110 and THR292. The outcome of pharmacokinetic analysis suggests that the compound had favourable drugability properties by obeying Lipinski rule of five with efficient ADME properties and exhibiting high affinity towards the binding site that it was directed to. The results suggest that the seselin has inhibitory potential over multiple SARS-COV-2 targets and holds a high potential to work effectively as a novel drug for COVID-19, if evaluated in experimental set ups in foreseeable future.
Keywords
COVID-19, SARS-CoV-2, Seselin, Spike protein, Main protease, Aegle marmelos
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This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Research Article
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
View the published article at Journal of Biomolecular Structure and Dynamics.
Version 1
Posted 22 May, 2020
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
View the published article at Journal of Biomolecular Structure and Dynamics.
Our earlier experimental and computational report produced the evidence on anti-viral nature of the compound seselin purified from the leaf extracts of Aegle marmelos against Bombyx mori Nuclear Polyhedrosis Virus (BmNPV). In the pandemic situation of COVID-19 caused by SARS-COV-2 virus, an in silico effort to evaluate the potentiality of the seselin has been made to test its efficacy against multiple targets of SARS-COV-2 such as SARS-CoV-2S spike protein, COVID-19 main protease and free enzyme of the SARS-CoV-2 (2019-nCoV) main protease. The ligand, seselin showed the best interaction with receptors SARS-CoV-2S protein, COVID-19 main protease and free enzyme of the SARS-CoV-2 (2019-nCoV) main protease with a binding energy of -6.6 kcal/mol, -6.9 kcal/mol and -6.7 kcal/mol, respectively. Docking analysis with three different receptors identified that all the computationally predicted lowest energy complexes were stabilized by intermolecular hydrogen bonds and stacking interactions. The aminoacid residues involved in interactions are THR111 and GLN110 for spike protein, SER1003, ALA958 and THR961 for COVID-19 main protease, and for SARS-CoV-2 (2019-nCoV) main protease, it is THR111, GLN110 and THR292. The outcome of pharmacokinetic analysis suggests that the compound had favourable drugability properties by obeying Lipinski rule of five with efficient ADME properties and exhibiting high affinity towards the binding site that it was directed to. The results suggest that the seselin has inhibitory potential over multiple SARS-COV-2 targets and holds a high potential to work effectively as a novel drug for COVID-19, if evaluated in experimental set ups in foreseeable future.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
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