In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
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:...
| Authors: | , , , , , , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2022 |
| Country: | Brasil |
| Institution: | Universidade Federal de Itajubá (UNIFEI) |
| Repository: | Research, Society and Development |
| Language: | Portuguese |
| OAI Identifier: | oai:ojs.pkp.sfu.ca:article/29430 |
| Online Access: | https://rsdjournal.org/index.php/rsd/article/view/29430 |
| Access Level: | Open access |
| Keyword: | Análisis in silico Zinc Farmacocinética. In silico analysis Pharmacokinetics. Zinco |
| Summary: | 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. |
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