title: In Silico Approach to Identify Potential Inhibitors for Axl-Gas6 Signaling.
abstract: Axl-Gas6 signaling plays an important role in numerous cancers. Axl kinase, a member of receptor tyrosine kinase family is activated by different mechanisms with Gas6 as its major activator. Targeting the Axl with inhibitors may block the binding of Gas6 and further hinders the activation of Axl. This in turn inhibits the Axl-Gas6 signaling. Thus, inhibitors of the Axl kinase may serve as ideal drug candidates for treating many human cancers. In this study we carried out virtual screening of drug-like molecules from ZINC database to identify potential inhibitors for Axl kinase. Our virtual screening study showed that ZINC83758120, ZINC34079369, and ZINC83758121 are potential drug-like lead molecules to inhibit Axl kinase.
authors.affiliation: Department of Plant Molecular Biology and Bioinformatics, Centre for Plant Molecular Biology and Biotechnology, Tamil Nadu Agricultural University, Coimbatore, 641 003, India.
authors.forename: Swathik Clarancia
authors.initials: SC
authors.lastname: Peter
authors.affiliation: Department of Plant Molecular Biology and Bioinformatics, Centre for Plant Molecular Biology and Biotechnology, Tamil Nadu Agricultural University, Coimbatore, 641 003, India.
authors.forename: Jayakanthan
authors.initials: J
authors.lastname: Mannu
authors.affiliation: School of Biotechnology, KIIT University, Bhubaneswar, 751024, India. ppmathur@kiit.ac.in.
authors.forename: Premendu P
authors.initials: PP
authors.lastname: Mathur
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D030562:Databases, Protein; D055808:Drug Discovery / Q000379:methods; D006801:Humans; D036341:Intercellular Signaling Peptides and Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D008024:Ligands; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D015514:Oncogene Proteins, Fusion / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D011518:Proto-Oncogene Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D020794:Receptor Protein-Tyrosine Kinases / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D015398:Signal Transduction / Q000187:drug effects; D012984:Software; D000094963:Axl Receptor Tyrosine Kinase; D000099255:Growth Arrest-Specific Protein 6
chemical_list: D000970:Antineoplastic Agents; D036341:Intercellular Signaling Peptides and Proteins; D008024:Ligands; D015514:Oncogene Proteins, Fusion; D047428:Protein Kinase Inhibitors; D011518:Proto-Oncogene Proteins; D020794:Receptor Protein-Tyrosine Kinases; D000094963:Axl Receptor Tyrosine Kinase; D000099255:Growth Arrest-Specific Protein 6; C000722289:AXL protein, human
keywords: Axl kinase docking; Gas6 protein; QikProp Glide docking; Virtual screening; Zinc database