title: Structural insights of JAK2 inhibitors: pharmacophore modeling and ligand-based 3D-QSAR studies of pyrido-indole derivatives.
abstract: In this study we have performed pharmacophore modeling and built a 3D QSAR model for pyrido-indole derivatives as Janus Kinase 2 inhibitors. An efficient pharmacophore has been identified from a data set of 51 molecules and the identified pharmacophore hypothesis consisted of one hydrogen bond acceptor, two hydrogen bond donors and three aromatic rings, i.e. ADDRRR. A powerful 3D-QSAR model has also been constructed by employing Partial Least Square regression analysis with a regression coefficient of 0.97 (R(2)) and Q(2) of 0.95, and Pearson-R of 0.98.
authors.affiliation: Department of Pharmaceutical Chemistry, Jawaharlal Nehru Technological University-OTRI , Anantapur, Andhra Pradesh , India .
authors.forename: Deepak Reddy
authors.initials: DR
authors.lastname: Gade
authors.forename: Pavan
authors.initials: P
authors.lastname: Kunala
authors.forename: Divya
authors.initials: D
authors.lastname: Raavi
authors.forename: Pavan Kumar K
authors.initials: PK
authors.lastname: Reddy
authors.forename: Rajendra V V S
authors.initials: RV
authors.lastname: Prasad
mesh_terms: D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000627:therapeutic use; D006801:Humans; D006860:Hydrogen Bonding; D007211:Indoles / Q000737:chemistry* / Q000627:therapeutic use; D053614:Janus Kinase 2 / Q000037:antagonists & inhibitors / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D007211:Indoles; D008024:Ligands; C507924:JAK2 protein, human; D053614:Janus Kinase 2
keywords: 3D-QSAR; JAK2; PHASE; glide docking; pharmacophore; pyrido-indole