title: N-hydroxy-N'-aminoguanidines as anti-cancer lead molecule: QSAR, synthesis and biological evaluation.
abstract: The intrinsic pharmacophore model (r(pred)(2) and r(m)(2) of 0.858 and 0.725) has been developed and used as a query to screen in-house built library based on N-hydroxy-N'-aminoguanidine (HAG) analogs. The pharmacophoric modeled based HITs were synthesized and evaluated for anticancer activity and cytotoxicity. One of the compounds (15) appeared as promising lead candidate with an IC(50) value of 11 μM yielded in HL-60 promyelocytic leukemia cells. Compound 15 reveals significantly lower cytotoxicity against HeLa and Vero cell with CC(50) values of more than 100 μM.
authors.affiliation: Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835215, India. arijit4uin@gmail.com
authors.forename: Arijit
authors.initials: A
authors.lastname: Basu
authors.forename: Barij N
authors.initials: BN
authors.lastname: Sinha
authors.forename: Philipp
authors.initials: P
authors.lastname: Saiko
authors.forename: Geraldine
authors.initials: G
authors.lastname: Graser
authors.forename: Thomas
authors.initials: T
authors.lastname: Szekeres
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D006146:Guanidines / Q000737:chemistry* / Q000494:pharmacology; D018922:HL-60 Cells; D006801:Humans; D020128:Inhibitory Concentration 50; D008954:Models, Biological; D015394:Molecular Structure; D009369:Neoplasms / Q000473:pathology; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000970:Antineoplastic Agents; D006146:Guanidines; D054852:Small Molecule Libraries; C062817:N-hydroxy-N'-aminoguanidine