Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment

Autor:	Umesh B. Gadgoli, Sunil Kumar Y.C., Deepak Kumar, Ms. Maya Pai, Sravani Pulya, Balaram Ghosh, Onkar Prakash Kulkarni
Rok vydání:	2022
Předmět:	Phenols General Chemical Engineering Tetrazoles Prospective Studies General Chemistry Benzhydryl Compounds Endocrine Disruptors Library and Information Sciences Computer Science Applications
Zdroj:	Journal of Chemical Information and Modeling. 62:854-873
ISSN:	1549-960X 1549-9596
Popis:	The classification of bisphenol A (BPA) as an industrial endocrine disruptor has led to a ban of this ubiquitous critical starting material from food and medical applications. Thus, scientists worldwide are researching to develop non-ER binding starting compounds to fulfill unmet market needs. In line with this trending research topic, the current paper highlights the development of tetrazole derivatives bearing a bisphenol structure (TbB) as a novel weak binder or potential inactive to the estrogen receptor (ER) and androgen receptor (AR). The structure and ligand-based approach supported by binding affinity analysis, electrostatic complementarity, ADMET prediction, and in silico studies identified TbBs as privileged substitutes for BPA. Five TbB ligands were successfully synthesized and subjected to biological testing comprising radioligand competitive binding and functional cellular assays. The measured IC
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd6b14ff17101b5dc93829252b11f3ff https://doi.org/10.1021/acs.jcim.1c01077 Zobrazit plný text záznamu