文章基本信息

标题：Análise in silico do perfil farmacocinético e toxicológico do complexo tioglicolato de Zinco II [Zn(ATG)2(OH2)2]
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作者：Renata Batista dos Santos Pinheiro ; Anilton Coelho da Costa Júnior ; Claudio Andrés Téllez Zepeda 等
期刊名称：Research, Society and Development
电子版ISSN：2525-3409
出版年度：2022
卷号：11
期号：6
页码：1-11
DOI：10.33448/rsd-v11i6.29430
语种：English
出版社：Grupo de Pesquisa Metodologias em Ensino e Aprendizagem em Ciências
摘要：The present research aimed to perform an in silico pharmacokinetic and toxicological analysis of the Zinc II Thioglycolate complex [Zn(ATG)2(OH2)2]. This is a theoretical-experimental study in which the synthesis of [Zn(ATG)2(OH2) 2] was performed using the graphical method using the hybrid RHF/MP2:STO-3G, Infrared spectroscopy with Fourier Transform and Raman (FT-IR, FT-Raman). The computational calculations used to determine the complex were performed using the following software: HYPERCHEM, GAUSSIAN 03 and CHEMCRAFT 1.8. For the pharmacokinetic and toxicological analysis, the online server PreADMET (2022) was used, where predictions were determined based on the structure-activity relationship of the molecules. The pharmacokinetic analysis of the complex [Zn(ATG)2(OH2)2] showed that it has low oral and skin absorption, in the assessment of toxicity the complex showed a mutagenic profile and has a medium inhibitory risk of the hERG gene. Thus, it can be affirmed that the preliminary in silico evaluation of the pharmacokinetic and toxicological properties of the complex suggests possible limitations to the distribution of the drug in the body, being necessary more studies for the use of [Zn(ATG)2(OH2)2] in the production of a new drug.
关键词：In silico analysis;Zinc;Pharmacokinetics.