QSAR Classification of Anticancer Heterocyclichydrazones With Reactivity Descriptors

RODRIGUEZ, MARIA ROSA; DUCHOWICZ, PABLO ROMAN; COMELLI, NIEVES CAROLINA

International Journal of Quantitative Structure-Property Relationships

IGI-GLOBAL

Lugar: Pensilvania; Año: 2021 vol. 6 p. 45 - 62

2379-7487

In this study, validated PLS-DA models that discriminate heterocyclichydrazones with potentanticancer activity (GI50/IC50=50x106M) againstthecancercelllinesHCT-116(colon),OVCAR-8(humanovary),HL-60(leukemia), and SF-295 (glioblastoma) were developed. A dataset of 24-a-(N)-heterocyclichydrazones and 14N-acylhydrazonyl-thienylandvariousglobalandlocalreactivitydescriptorswereusedformodeling.The best models classified for training and test sets with an accuracy range between 67-100%, aclassspecificityandsensitivityrangebetween71-100%,errorraterangebetween0-0.27,andnonerrorraterangebetween0.73-1.0. An external set of 20 compounds was predicted and the models showed which new compounds are not suggested for further biological investigation.The molecular properties with impact on the modeled endpoints show that the antitumo ractivity canbeimproved with electron-acceptor N-acylhydrazonyl-thienylderivativesanda-(N)-heterocyclichydrazones with moderate electron-donating character.