Gene/Protein
Disease
Symptom
Drug
Enzyme
Compound
Pivot Concepts:
Gene/Protein
Disease
Symptom
Drug
Enzyme
Compound
Target Concepts:
Gene/Protein
Disease
Symptom
Drug
Enzyme
Compound
Query: UMLS:C1175175 (
SARS
)
19,188
document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)
Recent pandemic situation of COVID-19 is caused due to
SARS
-CoV2 and almost all the countries of the world has been affected by this highly contagious virus. Main protease (M
pro
) of this virus is a highly attractive drug target among various other enzymes due to its ability to process poly-protein that is the translated product of the
SARS
-CoV2 RNA. The aim of the present study demonstrates molecular docking study of
Glycyrrhiza glabra (Gg)
active compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and
Glabridin
(G) against the M
pro
. Docking studies shows that these active compounds bind strongly with some of the amino acid residues in the active site of M
pro
and inhibits the enzyme strongly. GA, L, and G are proposed to be strong inhibitors of the enzyme and the amino acids: His
41
, Gly
143
, Gln
189
, Glu
166
, Cys
145
, Thr
25
, Asn
142
, Met
49
, Cys
44
, Thr
45
and pro
168
present in the active site of M
pro
were shown to make non-covalent interaction with these compounds.
In silico
ADMET properties prediction also shows that
Gg
active compounds had good solubility, absorption, permeation, non-toxic, and non- carcinogenic characteristics. Our finding concludes that all of the three active compounds of
Gg
could have the potential to be strong inhibitors for M
pro
of
SARS
-CoV2 but glycyrrhizic acid have a high binding affinity of -8.0 Kcal/mol and glycyrrhizic acid have good ADMET properties than the other two.
...
PMID:Molecular Docking and ADMET Study of Bioactive Compounds of
Glycyrrhiza glabra
Against Main Protease of SARS-CoV2. 3307 96
