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Title potential sars-cov-2 3clpro inhibitors from chromene, flavonoid and hydroxamic acid compound based on fret assay, docking and pharmacophore studies
Journal results in chemistry
Year 2021
DOI 10.1016/j.rechem.2021.100195
Cited By 26
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Abstract
this present study reports some natural products and one hydroxamic acid synthetic compound which were previously reported as matrix metalloproteinase-9 (mmp-9) inhibitors to be evaluated for their inhibition toward severe acute respiratory syndrome coronavirus-2 (sars-cov-2) 3-chymotrypsin-like protease (3clpro). this enzyme is one of the proteins responsible for this coronaviral replication. two herbal methanolic extracts i.e., averrhoa carambola leaves and ageratum conyzoides aerial part demonstrate >50% inhibition at 1000 ug/ml. interestingly, apigenin, one of flavonoids, demonstrates 92% inhibition at 250 ug/ml (925 um) as well as hydroxamic acid compound, n-isobutyl-n-(4-methoxyphenylsulfonyl)glycyl hydroxamic acid (nngh), which shows 69% inhibition at 100 um. the in vitro results are supported by the docking studies revealing that the binding mode of both compounds is mainly by interacting with glu166 residue in the hydrophobic pocket of the 3clpro. pharmacophore mapping further supported the results by confirming that the in vitro activities of both compounds are due to their pharmacophore features employing hydrogen bond acceptor (hba), hydrogen bond donor (hbd) and hydrophobic. gas chromatography-mass spectrometry (gc-ms) analysis reported chromene compounds in ageratum conyzoides aerial part methanolic extract are potential to be this enzyme inhibitor candidate. these all results reflect their potencies to be sars-cov-2 inhibitors through 3clpro inhibition mechanism.
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Plants
13
Compounds
24
Records

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Compounds
Plants
Plant Parts
All Records
CompoundCount
patchouli alcohol3
neophytadiene3
evodionol3
octadecanoic acid ester, ethyl ester2
hexadecenoic acid, methyl ester2
6,7-dimethoxy-2,2-dimethyl-2h-chromene2
6-vinyl-7-methoxy-2,2-dimethylchromene2
3,3-dimethyl-7-tert-butyl-1-indanone2
octadecanoic acid ester ethyl ester1
hexadecenoic acid methyl ester1
6 7-dimethoxy-2 2-dimethyl-2h-chromene1
6-vinyl-7-methoxy-2 2-dimethylchromene1
3 3-dimethyl-7-tert-butyl-1-indanone1
PlantFamily
Ageratum conyzoidesasteraceae
Plant PartCount
aerial parts24
PlantCompoundPart%
Ageratum conyzoides 3 3-dimethyl-7-tert-butyl-1-indanone aerial parts 10.43
Ageratum conyzoides 3,3-dimethyl-7-tert-butyl-1-indanone aerial parts 10.43
Ageratum conyzoides 3,3-dimethyl-7-tert-butyl-1-indanone aerial parts 10.43
Ageratum conyzoides 6 7-dimethoxy-2 2-dimethyl-2h-chromene aerial parts 55.01
Ageratum conyzoides 6-vinyl-7-methoxy-2 2-dimethylchromene aerial parts 6.24
Ageratum conyzoides 6-vinyl-7-methoxy-2,2-dimethylchromene aerial parts 6.24
Ageratum conyzoides 6-vinyl-7-methoxy-2,2-dimethylchromene aerial parts 6.24
Ageratum conyzoides 6,7-dimethoxy-2,2-dimethyl-2h-chromene aerial parts 55.01
Ageratum conyzoides 6,7-dimethoxy-2,2-dimethyl-2h-chromene aerial parts 55.01
Ageratum conyzoides evodionol aerial parts 3.38
Ageratum conyzoides evodionol aerial parts 3.38
Ageratum conyzoides evodionol aerial parts 3.38
Ageratum conyzoides hexadecenoic acid methyl ester aerial parts 6.77
Ageratum conyzoides hexadecenoic acid, methyl ester aerial parts 6.77
Ageratum conyzoides hexadecenoic acid, methyl ester aerial parts 6.77
Ageratum conyzoides neophytadiene aerial parts 3.91
Ageratum conyzoides neophytadiene aerial parts 3.91
Ageratum conyzoides neophytadiene aerial parts 3.91
Ageratum conyzoides octadecanoic acid ester ethyl ester aerial parts 8.99
Ageratum conyzoides octadecanoic acid ester, ethyl ester aerial parts 8.99
Ageratum conyzoides octadecanoic acid ester, ethyl ester aerial parts 8.99
Ageratum conyzoides patchouli alcohol aerial parts 5.25
Ageratum conyzoides patchouli alcohol aerial parts 5.25
Ageratum conyzoides patchouli alcohol aerial parts 5.25