Human Insulin-like Growth Factor Binding Protein-2 (IGFBP 2) is reported to be a modulator of the action of Insulin-like Growth Factors (IGFs), over expression of IGFBP 2 has been reported in cancers. Hence with an aim to design an inhibitor for selected drug target high-throughput virtual screening was implemented. The tertiary structure was retrieved from the protein databank. A 2D similarity search was performed using Ligand. Info for known inhibitor to acquire 778 structural analogs. The 3D structural conversion and multiple confirmations were generated using LigPrep. The docking and scoring calculations were performed using Glide v5.7. Five leads having better docking score compared to heparin were selected as potential IGFBP 2 inhibitors. Among them lead 1 with the highest docking score of -6.009 kcal/mol was proposed as a promising antagonist for IGFBP 2. Molecular dynamics simulations were performed using Desmond v3.6 to check the stability of docking complex.
Kanipakam Hema , Sandeep Swargam , Natarajan Pradeep , Amineni Umamaheswari
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