title: Pharmacophore and Virtual Screening of JAK3 inhibitors.
abstract: Janus kinase 3 (JAK3) is a non-receptor tyrosine kinases family of protein which is comprised of JAK1, JAK2, JAK3 and TYK2. It plays an important role in immune function and lymphoid development and it only resides in the hematopoietic system. Therefore, selective targeting JAK3 is a rational approach in developing new therapeutic molecule. In this study, about 116 JAK3 inhibitors were collected from the literature and were used to build four-point pharmacophore model using Phase (Schrodinger module). The statistically significant pharmacophore hypothesis of AAHR.92 with r2 value of 0.942 was used as 3D query to search against 3D database namely Zincpharmer. A total of 2, 27,483 compounds obtained as hit were subjected to high throughput virtual screening (HTVS module of Schrodinger). Among the hits, ten compounds with good G-score ranging from -12.96 to -11.18 with good binding energy to JAK3 were identified.
authors.affiliation: Department of Biochemistry, Biotechnology and Bioinformatics, Avinashilingam Institute for Home Science and Higher Education for Women, Coimbatore - 641 043, Tamil Nadu, India.
authors.forename: Murugesan
authors.initials: M
authors.lastname: Rajeswari
authors.affiliation: Department of Biochemistry, Biotechnology and Bioinformatics, Avinashilingam Institute for Home Science and Higher Education for Women, Coimbatore - 641 043, Tamil Nadu, India.
authors.forename: Natchimuthu
authors.initials: N
authors.lastname: Santhi
authors.affiliation: Department of Biochemistry, Biotechnology and Bioinformatics, Avinashilingam Institute for Home Science and Higher Education for Women, Coimbatore - 641 043, Tamil Nadu, India.
authors.forename: Vembu
authors.initials: V
authors.lastname: Bhuvaneswari
keywords: 3DQSAR; Inhibitor; JAK3; Pharmacophore modelling; Phase
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