title: Virtual screening and pharmacophore design for a novel theoretical inhibitor of macrophage stimulating factor as a metastatic agent.
abstract: BACKGROUND
  Metastasis is a crucial aspect of cancer. Macrophage stimulating protein (MSP) is a single chain protein and can be cleaved by serum proteases. MSP has several roles in metastasis. In this in silico study, MSP as a metastatic agent was considered as a drug target.
  
  
  METHODS
  Crystallographic structure of MSP was retrieved from protein data bank. To find a chemical inhibitor of MSP, a library of KEGG compounds was screened and 1000 shape complemented ligands were retrieved with FindSite algorithm. Molegro Virtual Docker (MVD) software was used for docking simulation of shape complemented ligands against MSP. Moldock score was used as scoring function for virtual screening and potential inhibitors with more negative binding energy were obtained. PLANS scoring function was used for revaluation of virtual screening data.
  
  
  RESULTS
  The top found chemical had binding affinity of -183.55 based on MolDock score and equal to -66.733 PLANTs score to MSP structure.
  
  
  CONCLUSIONS
  Based on pharmacophore model of potential inhibitor, this study suggests that the chemical which was found in this research and its derivate can be used for subsequent laboratory studies.
authors.affiliation: Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Ibrahim
authors.initials: I
authors.lastname: Torktaz
authors.forename: Faezeh
authors.initials: F
authors.lastname: Mohamadhashem
authors.forename: Abolghasem
authors.initials: A
authors.lastname: Esmaeili
authors.forename: Mohaddeseh
authors.initials: M
authors.lastname: Behjati
authors.forename: Sara
authors.initials: S
authors.lastname: Sharifzadeh
keywords: Cancer; Metastasis; MolDock; PLANTS; protein-ligand Docking