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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 (Å) Energy (Kcal/mol) Distance (Å) 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).