Journal: Molecules

Article Title: Novel Arylsulfonylhydrazones as Breast Anticancer Agents Discovered by Quantitative Structure-Activity Relationships

doi: 10.3390/molecules28052058

Figure Lengend Snippet: Flowchart of the present study. QSAR models were derived based on the literature data; the best models were used to design a series of potential new anticancer agents; the compounds were screened in silico for drug likeness and ADME properties; the most prospective ones were synthesized and tested in vitro on BC cell lines.

Article Snippet: The most relevant descriptors were selected by a genetic algorithm using software tool MDL QSAR v.2.2 (MDL Information Systems Inc., 2004).

Techniques: Derivative Assay, In Silico, Synthesized, In Vitro

Journal: Molecules

Article Title: Novel Arylsulfonylhydrazones as Breast Anticancer Agents Discovered by Quantitative Structure-Activity Relationships

doi: 10.3390/molecules28052058

Figure Lengend Snippet: Training set used in the study for the derivation of QSAR models. Compounds 3a – o are collected from Senkardes et al. [ 12 ], and compounds 5a – k —from Gaur et al. [ 13 ]. LE stands for Ligand Efficiency. The anticancer activities of the compounds are measured on human breast adenocarcinoma cell line MCF-7 ( n = 26) and on the TNBC cell line MDA-MB-468 ( n = 11).

Article Snippet: The most relevant descriptors were selected by a genetic algorithm using software tool MDL QSAR v.2.2 (MDL Information Systems Inc., 2004).

Techniques:

Journal: Molecules

Article Title: Novel Arylsulfonylhydrazones as Breast Anticancer Agents Discovered by Quantitative Structure-Activity Relationships

doi: 10.3390/molecules28052058

Figure Lengend Snippet: Newly designed arylsulfonylhydrazones. The LE values for MCF-7 and MDA-MB-468 cell lines are predicted by the QSAR models derived in the study. The experimental LE values are obtained in vitro by MTT tests.

Article Snippet: The most relevant descriptors were selected by a genetic algorithm using software tool MDL QSAR v.2.2 (MDL Information Systems Inc., 2004).

Techniques: Derivative Assay, In Vitro