A field‐based disparity analysis of new 1,2,5‐oxadiazole derivatives endowed with antiproliferative activity |
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| Authors: | Federica Porta Arianna Gelain Daniela Barlocco Nicola Ferri Silvia Marchianò Valentina Cappello Livia Basile Salvatore Guccione Fiorella Meneghetti Stefania Villa |
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| Affiliation: | 1. Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Milan, Italy;2. Dipartimento di Scienze del Farmaco, Università degli Studi di Padova, Padua, Italy;3. Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy;4. Dipartimento di Scienze del Farmaco, Università degli Studi di Catania, Catania, Italy |
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| Abstract: | A series of 1,2,5‐oxadiazoles were 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. |
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| Keywords: | activity cliff anticancer agents heteroaryl amide SAR X‐ray |
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