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- W4291316294 abstract "Lymphoma is a distinctive blood cell cancer affecting lymphocytes, immune cells which are crucial in killing cancer cells and maintaining immune responses. Targeting CENTERIN protein can be an excellent strategy for the identification of new anticancer drugs. Over expression of CENTERIN protein and covalent binding with serine protease leads to cell progression in many lymphomas, mainly Follicular lymphoma (FL) and diffuse large B-cell lymphoma (DLBCL). Understanding the 3D structure of CENTERIN is essential to identify potential inhibitors against CENTERIN protein. The 3D structure of CENTERIN protein was built using homology modeling techniques and the resulting protein is energy minimized by the NAMD-VMD server. The protein is further validated and active site identification is carried out using SiteMap by Schrodinger suite and literature studies. A structure-based virtual screening study with the TosLab database and current cancer therapeutics was carried out in Schrodinger suite and AutoDock softwares to identify better ligand molecules showing more binding affinity towards CENTERIN protein. The molecules with more acceptable docking scores and favorable ADME properties with effective binding energies visualized from AutoDock and Prime MMGBSA will be treated as dominant CENTERIN inhibitors for cancer treatment. Molecular dynamics simulation studies suggested the support of novel lead molecule M1 as potential inhibitor of CENTERIN protein." @default.
- W4291316294 created "2022-08-14" @default.
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- W4291316294 date "2022-12-01" @default.
- W4291316294 modified "2023-10-18" @default.
- W4291316294 title "Identification of new anti-cancer agents against CENTERIN: Structure-based virtual screening, AutoDock and binding free energy studies" @default.
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- W4291316294 doi "https://doi.org/10.1016/j.molstruc.2022.133952" @default.
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