Table 5 Docking results of active compounds (Ax1, Ax9 and Ax10) and standard drug
Comp. | Docking score | Glide energy (kcal/mol) | Glide emodel | XP GScore | Binding pocket residues | Interacting residues |
|---|---|---|---|---|---|---|
Ax1 | − 5.668 | − 46.167 | − 68.459 | − 5.668 | His106, Trp105, Val27, Gly28, Val35, Tyr32, Arg356, Asp98, Tyr99, Ala100, Ile79, Ala172, Asp173, Ala50, Lys52, Phe176, Glu66, Lys153, Ala155, Leu158 | H− bond interaction with Val27 and Lys153 , Pi cation interaction with Arg356, Formation of salt bridge with Asp173 and Lys52 |
Ax9 | − 4.477 | − 46.551 | − 64.25 | − 4.477 | Lys153, Ala155, Asn156, Leu158, His106, Arg356, Glu357, Leu359, Val27, Gly28, Arg29, Thr31, Tyr32, Val35, Ala50, Ile79, Phe97, Asp173, Ala172 | H-bond interaction with Lys153 |
Ax10 | − 4.191 | − 42.446 | − 59.884 | − 4.191 | Val27, Gly28, Thr31, Tyr32, Val35, Arg356, His106, Glu66, Phe176, Asp173, Ala172, Leu158, Lys52, Ala50, Phe97, Asp98, Ile79, Leu70 | Pi cation interaction with Arg356 |
5-fluorouracil | − 5.753 | − 21.673 | − 27.685 | − 5.753 | Leu158, Val35, Arg356, Ala100, Tyr99, Asp98, Phe97, Ile79, Ala50 | H-bond interaction with Ala100 and Asp98 |