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2020 ; 31
(5
): 1831-1840
Nephropedia Template TP
gab.com Text
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English Wikipedia
In silico fight against novel coronavirus by finding chromone derivatives as
inhibitor of coronavirus main proteases enzyme
#MMPMID32412544
Sepay N
; Sepay N
; Al Hoque A
; Mondal R
; Halder UC
; Muddassir M
Struct Chem
2020[]; 31
(5
): 1831-1840
PMID32412544
show ga
Novel coronavirus, 2019-nCoV is a danger to the world and is spreading rapidly.
Very little structural information about 2019-nCoV make this situation more
difficult for drug designing. Benzylidenechromanones, naturally occurring oxygen
heterocyclic compounds, having capability to inhibit various protein and
receptors, have been designed here to block mutant variety of coronavirus main
protease enzyme (SARC-CoV-2 M(pro)) isolated from 2019-nCoV with the assistance
of molecular docking, bioinformatics and molecular electrostatic potential.
(Z)-3-(4'-chlorobenzylidene)-thiochroman-4-one showed highest binding affinity to
the protein. Binding of a compound to this protein actually inhibits the
replication and transcription of the virus and, ultimately, stop the virus
multiplication. Incorporation of any functional groups to the basic
benzylidenechromanones enhances their binding ability. Chloro and bromo
substitutions amplify the binding affinity. ADME studies of all these compounds
indicate they are lipophilic, high gastro intestine absorbable and blood-brain
barrier permeable. The outcome reveals that the investigated
benzylidenechromanones can be examined in the case of 2019-nCoV as potent
inhibitory drug of SARC-CoV-2 M(pro), for their strong inhibition ability, high
reactivity and effective pharmacological properties.