Skip to main content
Bulletin of the National Research Centre

Table 3 Drug likeness/pharmacophore and ADMET profile of screened antiviral flavonoids (phytochemicals) along with drugs used as control for docking against Mpro/3CLpro, PLpro and ACE2 of COVID-19

From: Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: an in silico molecular modeling approach in battling the COVID-19 outbreak

Name Drug likeness/pharmacophore features ADMET properties
MWa (Da) Log Pb Log Sc HBAd HBDe TPSAf (Å2) Molar refractivity Drug likeness Violation of Lipinski’s rule of five BBBg permeability HIAh Caco-2 permeability AMES toxicity Carcinogenic Mutagenic Tumorigenic Irritant Reproductive effect
C1 270.05 1.14 − 2.86 5 3 86.99 73.99 0.28 No Yes Yes Yes No No Yes No No None
C2* 270.05 2.63 − 2.86 5 3 86.99 73.99 0.28 No No Yes No No No No No No None
C3* 286.05 1.49 − 2.86 6 4 107.22 76.01 0.28 No No Yes No No No No No No None
C4 448.1 − 0.36 − 1.97 11 8 197.37 108.63 − 2.0 Yes No Yes No Yes No Yes No No None
C5 432.11 − 0.71 − 2.27 10 7 177.14 106.61 − 2.0 Yes No Yes No Yes No Yes No No None
C6 360.08 2.29 − 2.96 8 3 114.68 93.47 − 0.16 No No Yes Yes No No Yes No No None
C7 460.1 0.94 − 3.04 11 5 172.21 111.19 0.5 Yes No Yes No No No Yes Yes No None
C8* 254.06 1.85 − 3.15 4 2 66.76 71.97 0.28 No Yes Yes Yes No No No No No None
C9 372.12 2.58 − 3.83 7 0 72.45 100.38 0.36 No Yes Yes Yes No No Yes Yes No None
C10 284.07 2.09 − 3.17 5 2 75.99 78.46 0.4 No No Yes Yes No No Yes No No None
C11 302.04 1.83 − 2.49 7 5 127.45 78.03 − 0.08 No No Yes No No No Yes Yes No None
C12 286.05 1.49 − 2.79 6 4 107.22 76.01 − 0.08 No Yes Yes No No No Yes No No None
C13 610.15 − 0.74 − 2.4 16 10 265.52 141.4 1.93 Yes No Yes No No No No No No None
C14 286.05 1.92 − 2.79 6 4 107.22 76.01 − 0.08 No Yes Yes No No No Yes No No None
C15 564.13 0.88 − 3.93 12 9 217.6 143.98 1.46 Yes No Yes No No No No No No None
C16* 290.08 1.12 − 1.62 6 5 110.38 74.33 − 0.07 No No Yes No No No No No No None
C17 318.04 2.18 − 2.19 8 6 147.68 80.06 − 0.08 Yes No Yes No No No Yes No No None
C18* 300.06 1.38 − 2.91 6 3 96.22 80.48 − 0.11 No No Yes Yes No No No No No None
C19 316.06 1.73 − 2.81 7 4 116.45 82.5 0.06 No No Yes Yes No No Yes No No None
C20 270.05 2.2 − 3.08 5 3 86.99 73.99 − 0.08 No Yes Yes No No No Yes No No None
C21 302.04 1.41 − 2.49 7 5 127.45 78.03 − 0.08 No Yes Yes No No No Yes No No None
C22* 286.08 1.69 − 2.97 5 3 86.99 78.81 0.22 No No Yes Yes No No No No No None
C23* 270.09 1.56 − 3.27 4 2 66.76 76.79 0.22 No Yes Yes Yes No No No No No None
C24* 290.08 0.85 − 1.76 6 5 110.38 74.33 0.32 No No Yes No No No No No No None
C25 458.08 2.98 − 2.16 11 8 197.37 112.06 − 0.33 Yes No Yes No No No No No No None
C26 442.09 2.64 − 2.46 10 7 177.14 110.04 − 0.33 Yes No Yes No No No No No No None
C27 306.07 1.2 − 1.47 7 6 130.61 76.36 0.32 Yes No Yes No No No No No No None
C28 270.05 1.04 − 2.72 5 3 86.99 73.99 − 0.09 No Yes Yes Yes No No Yes Yes No Yes
C29 284.07 1.36 − 3.04 5 2 75.99 78.46 0.04 No No Yes Yes No No No No No Yes
C30 254.06 1.12 − 3.02 4 2 66.76 71.97 − 0.09 No Yes Yes Yes No No No No No Yes
C31 416.11 − 0.72 − 2.44 9 6 156.91 104.59 − 2.4 Yes No Yes No Yes No No No No Yes
C32 430.13 0.14 − 3.22 9 4 134.91 108.56 − 3.44 No No Yes No No No No Yes No None
C33* 284.07 1.36 − 3.04 5 2 75.99 78.46 0.04 No No Yes Yes No No No No No None
C34* 268.07 1.45 − 3.34 4 1 55.76 76.43 0.04 No Yes Yes Yes No No No No No None
C35* 287.06 2.41 − 3.25 6 5 101.15 76.17 − 2.12 No Yes Yes No No No No No No None
C36* 301.07 1.86 − 3.57 6 4 90.15 80.64 − 5.89 No No Yes Yes No No No No No None
C37* 331.08 2.1 − 3.57 7 4 99.38 87.13 − 5.89 No No Yes Yes No No No No No None
C38* 290.03 2.21 − 3.85 4 3 60.69 77.98 − 6.14 No Yes Yes Yes No No No No No None
C39 338.02 2.83 − 2.96 7 6 121.38 84.05 − 6.14 Yes Yes Yes No No No No No No None
C40* 288.06 1.14 − 2.34 6 4 107.22 73.59 − 0.22 No No Yes No No No No No No None
C41* 302.08 1.03 − 2.66 6 3 96.22 78.06 − 0.09 No No Yes Yes No No No No No None
C42* 272.07 0.79 − 2.64 5 3 86.99 71.57 − 0.22 No Yes Yes Yes No No No No No None
C43* 324.14 2.49 − 3.86 4 2 66.76 93.27 − 0.34 No No Yes Yes No No No No No None
Con-1 335.18 1.55 − 3.55 4 2 47.86 98.57 5.73 No Yes Yes No Yes No Yes No No None
Con-2 602.33 0.34 − 4.99 14 4 211.13 150.43 − 21.38 Yes No Yes No No No No Yes Yes Yes
Con-3 398.16 − 0.72 − 2.99 9 2 137.31 123.31 2.7 No Yes No No No Yes No No No None
  1. *Indicates the flavonoids which passed all the following parameters
  2. aMolecular weight
  3. bPartition coefficient between n-octanol and water
  4. cWater solubility
  5. dHydrogen bond acceptor
  6. eHydrogen bond donor
  7. fTopological polar surface area
  8. gBlood Brain Barrier
  9. hHuman intestinal absorption
Back to article page
\