In Silico Evaluation of a Promising Key Intermediate Thieno [2,3-d] Pyrimidine Derivative with Expected JAK2 Kinase Inhibitory Activity

This work describes the synthesis and cytotoxic evaluation of thiophene thienopyrimidine derivatives. The investigated compound was subjected to target prediction that indicated its high affinity kinases Janus kinase 2 (JAK2) specifically. Molecular docking screening performed on three different JAK2 proteins downloaded from Protein Data Bank (PDB: 5AEP, 4C62 3ZMM). In vitro inhibitory activity evaluated then cytotoxicity cancerous cell lines (HT-29, HepG-2, MCF-7). Marked derivative against HepG-2 line demonstrated, reflected by IC50 value 8.001 ± 0.0445 μM, which is better than reference standard (IC50 13.91 2.170 μM). Pharmacokinetic studies revealed good well permeability GI absorption with no violations Lipinski’s rule.