Simple Criterion for Selection of Candidate Drugs Against COVID-19
Selection of candidate drugs for COVID-19
To establish the criterion for selection of the candidate drugs for COVID-19 two training sets of compounds were used.
Training set 1
Compounds selected by the supercomputer-based molecular docking to the SARS-CoV-2
viral spike protein and viral spike protein-human ACE2 interface. (DOI: 10.26434/chemrxiv.11871402.v3)
Table 1. Top scoring ligands for S-protein: ACE2 receptor interface that have undergone
regulatory review in the USA or elsewhere (as annotated in the ZINC15 database).
Compound
Formula
AQVN
EIIP [Ry]
ZincID
Vina Score
pemirolast
C10H8N6O
3.360
0.1337
ZINC5783214
-7.4
benserazide
C10H15N3O5
3.030
0.0552
ZINC3830273
-7.4
luteolin
C15H10O6
3.419
0.1339
ZINC18185774
-7.4
pyruvic acid calcium isoniazid
C18H16CaN6O6
3.319
0.1306
ZINC4974291
-7.3
quercitin
C15H10O7
3.500
0.1260
ZINC3869685
-7.3
protirelin
C16H22N6O4
2.917
0.0121
ZINC4096261
-7.3
carbazochrome
C10H12N4O3
3.103
0.0810
ZINC100029428
-7.2
nitrofurantoin
C8H6N4O5
3.826
0.0100
ZINC3875368
-7.2
benserazide
C10H15N3O5
3.030
0.0552
ZINC3830273
-7.2
sapropterin
C9H15N5O3
2.938
0.0201
ZINC13585233
-7.1
vidarabine
C10H13N5O
2.897
0.0045
ZINC970363
-7.1
eriodictyol
C15H12O6
3.273
0.1243
ZINC58117
-7.1
tazobactum
C10H12N4O5S
3.375
0.1342
ZINC3787060
-7.1
phenformin
C10H15N5
2.667
0.0693
ZINC5851063
-7
vildagliptin
C17H25N3O2
2.553
0.0897
ZINC100003507
-7
demethyl-coclaurine
C16H17NO3
2.811
0.0267
ZINC896041
-7
Training set 2
Compounds identified in Shuanghuanglian (SHL), the traditional Chinese remedy that
has been given to more than 90% of COVID-19 patients in China
(link)
Table 2. Components from Shuanghuanglian formula (10.1016/j.jep.2019.111909)
Compound
Formula
AQVN
EIIP [Ry]
Visidulin III
C17H14O8
3.333
0.1319
Forsythoside E
C20H30O12
2.935
0.0193
Secologanosid
C16H22O11
3.102
0.0805
Licochalcone A
C21H22O4
2.766
0.0416
3,5,7,2',6'-Pentahydroxyflavone
C15H10O7
3.500
0.1260
4-Hydroxy cinnamic acid
C9H8O3
3.100
0.0798
Ketologanin
C17H24O10
2.980
0.0365
Pinoresinol-4'-O-ß-D-glucopynanside
C26H32O11
2.928
0.0163
3, 5-Dicaffeoylquinic acid buthyl ester
C29H32O12
3.014
0.0491
Forsythoside A
C29H36O15
3.025
0.0533
Baicalein-7-O-ß-D-glucopyranoside
C21H20O10
3.216
0.1130
3,5-Dicaffeoylquinic acid
C25H24O12
3.213
0.1124
(E)-Aldosecologanin
C34H46O19
2.990
0.0401
5,6-dihydroxy-7-O-glucosideflavone
C21H20O10
3.216
0.1130
Chrysin 7-O-glucoside
C21H18O10
3.306
0.1291
Wogonoside
C22H20O11
3.283
0.1259
5,7,2'-Trihydroxy-6-methoxyflavone
C16H12O6
3.294
0.1275
Neobaicalei
C19H18O8
3.156
0.0972
Chrysin
C15H10O4
3.241
0.1185
Chlorogenic acid
C16H18O9
3.163
0.0993
Caffeic acid
C9H8O4
3.238
0.1179
Rutin
C27H30O16
3.206
0.1105
Quercetin
C15H10O7
3.500
0.1260
Lonicerin
C27H30O15
3.167
0.1004
Baicalin
C21H18O11
3.360
0.1337
Wogonin
C16H12O5
3.212
0.1121
In Figure 1 is given the distribution of compounds from Tables 1 and 2 in the AQVN/EIIP
space. Presented results show the striking similarity between distributions of
compounds selected bythe computer-based docking and the ingredients of
shuanghuanglian drug. This suggests the similar biological properties of these two group
of molecules. In the AQVN interval 3.1 – 3.5 and the EIIP interval 0.080 – 0.134 Ry are
located 50% of compounds from Table 1 and 73% compounds from Table 2,
respectively. Analysis of 45,010,644 randomly selected compounds from the PubChem
database shows that in this part of the AQVN/EIIP space are located only 11% of these
compounds.
Figure 1. TheAQVN/EIIP distribution of compounds from Tables 1 and 2.
The Criterion
The AQVN interval 3.1 – 3.5 and the EIIP interval 0.080 – 0.134 Ry represents the
electronic biology based criterion for selection of candidate entry inhibitors of COVID19 by virtual
screening of molecular libraries and the approved drugs.
Perform an analysis of candidate drugs against COVID-19
Example
You can see the valid input format in the next example. Click on the button and example data will fill the box in the form above.
Set of three compounds: quercitin, pemirolast and luteolin.
