Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent
Introduction: 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: Crystallogra...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Tabriz University of Medical Sciences
2013-09-01
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| Series: | BioImpacts |
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| Online Access: | http://dx.doi.org/10.5681/bi.2013.026 |
| _version_ | 1818369238037954560 |
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| author | Ibrahim Torktaz Faezeh Mohamadhashem Abolghasem Esmaeili Mohaddeseh Behjati Sara Sharifzadeh |
| author_facet | Ibrahim Torktaz Faezeh Mohamadhashem Abolghasem Esmaeili Mohaddeseh Behjati Sara Sharifzadeh |
| author_sort | Ibrahim Torktaz |
| collection | DOAJ |
| description | Introduction: 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. Conclusion: 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. |
| first_indexed | 2024-12-13T23:20:40Z |
| format | Article |
| id | doaj.art-c6a00be737a7414cb3acd2d1b4b20d67 |
| institution | Directory Open Access Journal |
| issn | 2228-5652 2228-5660 |
| language | English |
| last_indexed | 2024-12-13T23:20:40Z |
| publishDate | 2013-09-01 |
| publisher | Tabriz University of Medical Sciences |
| record_format | Article |
| series | BioImpacts |
| spelling | doaj.art-c6a00be737a7414cb3acd2d1b4b20d672022-12-21T23:27:47ZengTabriz University of Medical SciencesBioImpacts2228-56522228-56602013-09-013314114410.5681/bi.2013.026Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic AgentIbrahim TorktazFaezeh MohamadhashemAbolghasem EsmaeiliMohaddeseh BehjatiSara SharifzadehIntroduction: 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. Conclusion: 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.http://dx.doi.org/10.5681/bi.2013.026MetastasisProtein-ligand DockingMolDockPLANTSCancer |
| spellingShingle | Ibrahim Torktaz Faezeh Mohamadhashem Abolghasem Esmaeili Mohaddeseh Behjati Sara Sharifzadeh Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent BioImpacts Metastasis Protein-ligand Docking MolDock PLANTS Cancer |
| title | Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent |
| title_full | Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent |
| title_fullStr | Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent |
| title_full_unstemmed | Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent |
| title_short | Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent |
| title_sort | virtual screening and pharmacophore design for a novel theoretical inhibitor of macrophage stimulating factor as a metastatic agent |
| topic | Metastasis Protein-ligand Docking MolDock PLANTS Cancer |
| url | http://dx.doi.org/10.5681/bi.2013.026 |
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