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Virtual screening of immunomodulatory medicinal compounds as promising
anti-SARS-COV-2 inhibitors
#MMPMIDC7243912
Salman S
; Shah FH
; Idrees J
; Idrees F
; Velagala S
; Ali J
; Khan AA
Future Virol
2020[May]; ? (?): ? PMIDC7243912
show ga
Aim: Severe acute respiratory syndrome coronavirus-2 (SARS-COV-2), a pernicious
viral disease, causes acute respiratory distress responsible for mortality and
morbidity worldwide. To screen different immunomodulatory medicinal compounds to
unravel their interaction with SARS-COV-2 viral proteins. Materials & methods: A
library of immunomodulatory medicinal compounds with antiviral capability were
analyzed against SARS proteases, spike protein and nonstructural proteins (NSP-9,
15) using Autodock vina. Results: Out of more than 300 medicinal compounds, only
six compounds: arzanol, ferulic acid, genistein, resveratrol, rosmanol and
thymohydroquinone showed significant interaction with the SARS viral proteins by
forming hydrogen bonds with the active site residues with low binding energy.
Further ADMET (absorption, distribution, metabolism, excretion and toxicity)
analysis showed good pharmacokinetic properties and low acute toxicity of these
compounds. Conclusion: The current study provides convincing evidence that these
medicinal compounds exert antiviral activity against the SARS-COV-2 virus and
could be further exploited for the treatment of this disease.
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