Table 4.
Molecular docking results of synthesized compounds 3a, 5a, 5i and 5k and albendazole with β-tubulin
| Comp. no. | Docking energy (kcal/mol) | H-bonds | Bond length (Å) | H-bond with | RMS | Hydrophobic interactions |
|---|---|---|---|---|---|---|
| 3a | −3.7 | 1 | 3.07 | 1OJ0:His 6:O-1 :: 3a:NE2 | 0.00 | Val169, Ile202, Ile16, Val229, Phe20, Phe167, Thr136, Met233, Val236, Ser165, Gln134, Thr237, Phe200 |
| 5a | −3.00 | 1 | 3.08 | 1OJ0: Ser 165: N-2:: 5a:O | 0.00 | Val236, Leu250, Tyr50, Glu27, His6, Ile24, Thr234, Phe20, Thr136, Phe167, Thr238, Met233, Gln134, Thr237, Phe200 |
| 5i | −5.4 | 1 | 3.00 | 1OJ0: Ser 165: N-2:: 5i:O | 0.00 | Val236, Ser234, Tyr50, Glu27, Ile16, His6, Ile24, Phe20, Thr136, Phe167, Thr238, Met233, Gln134, Thr237, Phe200 |
| 5 k | −3.1 | 1 | 3.09 | 1OJ0: Ser 165: N-2:: 5 k:O | 0.00 | Val236, Ser234, Val123, Glu27, Ile16, His6, Ile24, Phe20, Thr136, Phe167, Thr238, Met233, Gln134, Thr237, Phe200 |
| Albendazole | −7.0 | 4 | 2.65 3.08 3.21 3.28 |
1OJ0: Thr327: N-3:: Fluconazole:OG1 OJ0: Val236: N-3:: Fluconazole: O 1OJ0: Ser165: O-1:: Fluconazole:OG 1OJ0: Thr327:N-2:: Fluconazole:OG1 |
0.00 0.00 0.00 0.00 |
Glu198, Gln134, Ile16, His6, Phe20, Thr136, Phe167, Met233, Phe200, Leu250 |