Exploring ADMET properties and the anticancer potential mechanism of a new organoselenium compound using network pharmacology and in vitro study

Complex genetic mutations and malignant transformations in cancers have plagued the world. Modified variants of nucleoside analogs have proven to be allies in the hope of promising new treatments in anticancer therapy. However, it sometimes faces difficulties related to its low bioavailability and resistance mechanisms. In this study, investigative and initial in silico and in vitro analyses were performed on a new organoselenium compound, 5-Se-(phenyl)-3-(ferulic-amido)-thymidine (AFAT-Se). Different in silico platforms were used to explore the ADMET properties and possible pharmacological and toxicological effects of AFAT-Se, and its anticancer potential was assessed by in vitro studies. AFAT-Se complied with Lipinski's rules, exhibiting favorable pharmacokinetic properties, interaction with common drug metabolic enzymes, toxicities that require further study, and cytotoxicity toward the HT-29 tumor cell line, as evidence of its potential as an antineoplastic agent. Therefore, critical molecular targets were identified in cancer-related pathways; thus, the organoselenium AFAT-Se is a promising candidate for further studies on this pathology.