title: Use of Quantitative Structure-Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity.
abstract: 2D and 3D quantitative structure-activity relationship studies have been carried out for establishing a correlation between the structural properties of benzyl urea derivatives and their anti-tumour activities. From this correlation, the new chemical entities were designed, and their activity and absorption, distribution, metabolism, excretion, and toxicity properties were also predicted. Finally, the most promising compounds from these screening were synthesized and biologically evaluated for their anti-cancer properties. Compound 1-(2, 4-dimethylphenyl)-3, 3-dimethyl-1-(2-nitrobenzyl) urea (7d) showed significant anti-proliferative activity (at 100 µg/mL) in human cancer cell lines-T-cell leukemia (Jurkat J6), myelogenous leukemia (K562), and breast cancer (MCF-7) compared to reference standard 5-flurouracil.
authors.affiliation: Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, India.
authors.forename: Deepak
authors.initials: D
authors.lastname: Lokwani
authors.forename: Shashikant
authors.initials: S
authors.lastname: Bhandari
authors.forename: Radha
authors.initials: R
authors.lastname: Pujari
authors.forename: Padma
authors.initials: P
authors.lastname: Shastri
authors.forename: Ganesh
authors.initials: G
authors.lastname: Shelke
authors.forename: Vidya
authors.initials: V
authors.lastname: Pawar
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D004354:Drug Screening Assays, Antitumor; D006801:Humans; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship; D014508:Urea / Q000031:analogs & derivatives / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D000970:Antineoplastic Agents; D014508:Urea