A series of 1,2,5-oxadiazoles was synthesized as new potential antiproliferative agents. The in vitro cytotoxic activity evaluation of title compounds through MTT-assay revealed that some of them showed significant activity against the HCT-116 cancer cell line. The field-based disparity analysis provided indications about the electrostatic, hydrophobic and shape features underlying the cytotoxicity, suggesting that increasing the negative electrostatic field on the heterocyclic core of the structure has positive effects on the activity. The structure-activity relationships (SAR) around a particular compound can be explained allowing for a structural rationale for the differences in activity. The SAR provided by this series of compounds can be exploited to carry out further lead optimization.
A field-based disparity analysis of new 1,2,5-oxadiazole derivatives endowed with antiproliferative activity / F. Porta, A. Gelain, D. Barlocco, N. Ferri, S. Marchiano', V. Cappello, L. Basile, S. Guccione, F. Meneghetti, S. Villa. - In: CHEMICAL BIOLOGY & DRUG DESIGN. - ISSN 1747-0277. - 90:5(2017 Nov), pp. 820-839.
|Titolo:||A field-based disparity analysis of new 1,2,5-oxadiazole derivatives endowed with antiproliferative activity|
MENEGHETTI, FIORELLA (Corresponding)
|Parole Chiave:||SAR; Activity cliff; Anticancer agents; Heteroaryl amide; X-ray|
|Settore Scientifico Disciplinare:||Settore CHIM/08 - Chimica Farmaceutica|
|Data di pubblicazione:||nov-2017|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1111/cbdd.13003|
|Appare nelle tipologie:||01 - Articolo su periodico|
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