Figure 1.

Molecular modelling. Virtual comparison of newly developed compound MJ66 with lead compound HMJ38 in tubulin (A) and JNK (B). MJ66 (yellow stick) docked well with tubulin (C) and JNK (D). The outputs of structural alignment show the superposition of vinblastine in tubulin–vinblastine domain (E) and 35F in JNK-35F domain (F) with RMSD values of 1.9860 and 0.8931 Å respectively. The binding amino acids are shown as lines and labelled. The carved surface representation of the pocket formed from MJ66 binding is shown as transparent blue-white-brown. Red and blue sticks represent the ligands co-crystallized within protein and re-docked into the protein respectively. The compound 35F is N-[3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]furan-2-carboxamide.