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Table 3 In silico docking results

From: Monastrol mimic Biginelli dihydropyrimidinone derivatives: synthesis, cytotoxicity screening against HepG2 and HeLa cell lines and molecular modeling study

Compound

Docking score a

H-bonding with Glu-116

H-bonding with Glu-118

  

Distance (Ã…)

Energy (Kcal/mol)

Distance (Ã…)

Energy (Kcal/mol)

Monastrol

−9.780843

2.022

−0.25495

1.800922

−0.25495

3a

−4.623578

1.794177

0

1.91532

0

3b

−4.099871

2.087333

0

2.437469

0

3c

−7.66649

2.184935

−0.155458

2.543947

0

3d

−3.518203

2.579143

−0.092150

2.579143

0

3e

−7.396385

2.231526

−0.123687

2.472871

0

3f

−3.336005

2.365419

−0.097571

2.477461

0

3 g

−8.667402

2.226021

−0.076754

2.496712

0

3 h

−7.541568

1.947079

−0.215195

2.240761

0

3i

−6.983773

2.04085

−0.226944

2.243988

0

3j

−7.419477

2.224107

−0.171504

2.25015

0

3 k

−6.988692

2.242662

−0.124171

2.197052

0

3 l

−6.8606

2.266054

−0.068286

2.199539

0

  1. aGrid scoring from flexible docking (kcal/mol).