In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
DOI:
https://doi.org/10.33448/rsd-v11i6.29430Keywords:
In silico analysis; Zinc; Pharmacokinetics.Abstract
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.
References
Abendrot, M., & Kalinowska-Lis, U. (2018). Zinc-containing compounds for personal care applications. International journal of cosmetic science, 40(4), 319-327.
Alves, V. M., Braga, R. C., & Andrade, C. H. (2018). Computational approaches for predicting hERG activity. Computational Toxicology: Risk Assessment for Chemicals, 69-91.
Awadelkareem, A. M., Al-Shammari, E., Elkhalifa, A. E. O., Adnan, M., Siddiqui, A. J., Snoussi, M., Ashraf, S. A. (2022). Phytochemical and In Silico ADME/Tox Analysis of Eruca sativa Extract with Antioxidant, Antibacterial and Anticancer Potential against Caco-2 and HCT-116 Colorectal Carcinoma Cell Lines. Molécules, 27 (4), 1409.
Bastos, K. Z. C., Cortêz, A. H. da S., Cortêz, T. H. C., Pinto , I. S., & Sousa, J. A. de. (2020). In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19. Research, Society and Development, 9(11), e529119450.
Brandão, D. L. do N., Martins, H. P. dos S., Tomaz, J. M. O., Ferreira, G. G., Ramos, H. O., Percário, S., & Dolabela, M. F. (2020). In silico study of diperpens isolated from Portulaca pilosa L and their correlation with ethnobotanical studies. Research, Society and Development, 9(11), e99491110635.
Burnett, C. L., Bergfeld, W. F., Belsito, D. V., Klaassen, C. D., Marks, J. G., Shank, R. C., Andersen, F. A. (2009). Final amended report on the safety assessment of ammonium thioglycolate, butyl thioglycolate, calcium thioglycolate, ethanolamine thioglycolate, ethyl thioglycolate, glyceryl thioglycolate, isooctyl thioglycolate, isopropyl thioglycolate, magnesium thioglycolate, methyl thioglycolate, potassium thioglycolate, sodium thioglycolate, and thioglycolic acid. International journal of toxicology, 28(4 suppl), 68-133.
Carreño, F. O. (2015). Avaliação farmacocinética da quetiapina nanoencapsulada: modelo para estudo de delivery cerebral através de um nanocarreador polimérico. (Dissertação de Mestrado em Ciências Farmaceuticas). Universidade Federal do Rio Grande do Sul, Porto Alegre.
Corvi, R., Madia, F. (2017). In vitro genotoxicity testing–Can the performance be enhanced?. Food and Chemical Toxicology, 106, 600-608.
Dirar, A. I., Waddad, A. Y., Mohamed, M. A., Mohamed, M. S., Osman, W. J., Mohammed, M. S., Elbadawi, M. A. A., & Hamdoun, S. (2016). In silico pharmacokinetics and molecular docking of three leads isolated from tarconanthus camphoratus L. International Journal of Pharmacy and Pharmaceutical Sciences, 8(5), 71–77.
Dolabela, M. F., Silva, A. R. P. D., Ohashi, L. H., Bastos, M. L. C., Silva, M. C. M. D., & Vale, V. V. (2018). Estudo in silico das atividades de triterpenos e iridoides isolados de Himatanthus articulatus (Vahl) Woodson. Revista Fitos, 12(3), 227-242.
Élder, D. P., Kuentz, M., & Holm, R. (2016). Pharmaceutical excepients – quality, regulatory and biopharmaceutical considerations. European Journal of Pharmaceutical Sciences, 87, 88-99.
Felice, F. G. de., Moll, F. T., Moll, J., Munoz, D. P. & Ferreira, S T. (2020). Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) and the Central Nervous System. Trends in Neurosciences, 43(6), 355-357.
Golan, D. E., Tashjian Jr, A. H., Armstrong, E. J., & Armstrong, A, W. (2017). Princípios de Farmacologia: a base fisiopatológica da farmacologia. Rio de Janeiro: Guanabara Koogan.
Hanser, T., Steinmetz, F. P., Plante, J., Rippmann, F., & Krier, M. (2019). Avoiding hERG-liability in drug design via synergetic combinations of different (Q) SAR methodologies and data sources: a case study in an industrial setting. Journal of cheminformatics, 11(1), 1-13.
Herédi-Szabó, K., Palm, J. E., Andersson, T. B., Pál, Á., Méhn, D., Fekete, Z., & Krajcsi, P. (2013). A P-gp vesicular transport inhibition assay–Optimization and validation for drug–drug interaction testing. European Journal of Pharmaceutical Sciences, 49(4), 773-781.
Hilal-Dandan, R., & Brunton, L. (2015). Manual de farmacologia e terapêutica de Goodman & Gilman. (2a ed.) AMGH Editora.
Kauffmann, K., Gremm, L., Brendt, J., Schiwy, A., Bluhm, K., Hollert, H. & Büchs, J. (2020). Alternative type of Ames testallows for dynamics mutagenicity detection by online monitoring of respiration activity. Science of The Total Environment, 726, 137862.
Kede, M. P. V., & Sabatovich, O. (2009). Dermatologia estetica. São Paulo: Atheneu.
Kogan, S., Sood, A., & Garnick, M. (2017). Zinc and Wound Healing: A Review of Zinc Physiology and Clinical Applications. Wounds: a compendium of clinical research and practice, 29(4), 102-106.
König, J., Müller, F. & Fromm, M. F. (2013) Transporters and Drug-Drug Interactions: Important Determinants of Drug Disposition and Effects. Pharmacological Rev., 65, 944-966.
Matos, L. N. (2021). Síntese e caracterização de compostos de coordenação do Ciprofibrato com Ca (II), Fe (II) e Ni (II). (Tese de Doutorado em Quimica), Universidade Federal de Goiás, Goiânia.
Michaelis, L., & Schubert, M. P. (1930). Complexos de cobalto de ácido tioglicólico. Journal of the American Chemical Society, 52(11), 4418-4426.
Miranda, C. C. S., Salazar, V. A. C., & Brito, M. D. R. M. de (2021). Avaliação in silico da atividade antifúngica de compostos sulfurados apresenta na Petiveria alliacea L. Revista de Casos e Consultoria, 12(1), e25546-e25546.
Moda, T. L. (2011). Modelagem In silico de propriedades farmacocinéticas para a avaliação de candidatos a novos fármacos. (Tese de Doutorado em Física). Universidade de São Paulo, São Paulo.
Ohashi, Y., Saburo, N., & Hanazaki, I. (1970), Bull. Chem. Soc. Japan, 9(11), 43.
PreADMED (2022). PreADMED Citation Statistics by Year. https://preadmet.bm drc.kr/.
Santana, L. E. G. de S., Miranda, I. K. I., & Sousa, J. (2020). Análise in silico da farmacocinética, farmacodinâmica e toxicidade de dois compostos isolados da Moringa oleífera. Pesquisa, Sociedade e Desenvolvimento, 9(11), e81991110469.
Šmelcerovic, A., Tomovic, K., Šmelcerovic, Ž., Petronijevic, Ž., Kocik, G., Tomasic, T., Jakopin, Z., & Anderluh, M. (2017). Xanthine oxidase inhibitors beyond allopurinol and febuxostat; an overview and selection of potential leads based on in silico calculate edphysico-chemicalproperties, predicted pharmaco kinetics and toxicity. Europe an journal of medicinal chemistry, 135, 491-516.
Sobanska, A. W. W., Robertson, J., & Brzezińska, E. (2021). RP-18 TLC Chromatographic and Computational Study of Skin Permeability of Steroids. Pharmaceuticals, 14(7), 600.
Soliman, E. M., Mahmoud, M. E. & Ahmed, S. A. (2010). Reatividade do ácido tioglicólico fisicamente e quimicamente ligado ao gel de sílica como novos extratores seletivos de fase sólida para a remoção de íons de metais pesados em amostras naturais de água. International Journal of Environmental & Analytical Chemistry, 82(6), 403-413.
Sousa, G. A., de Oliveira Martins, I. V., Pimentel, V. D., & Sousa, J. A. (2020). Análise in silico da farmacodinâmica, farmacocinética e toxicidade de dois compostos isolados da Actinidia deliciosa para investigação do seu potencial anti-hiperlipêmico. Research, Society and Development, 9(7), e790974679.
Tullii, R., & Izzo, M. (2001). El papel del ácido tioglicólico en las pigmentaciones férricas. Rev. panam. flebol. linfol, 57-63.
Yakaiah, C., Sneha, T., Shalini, T., Srinivas, C., Anand, K. D., Niranjana, K. A., Srinivas. K. V. N. S., Sarfaraz. A., Kotesh. K. J., Feroz. K., & Ashok. T., P. G. (2015). Synthesis, docking and ADMET studies of novel chalcone triazoles for anti-cancer and anti-diabetic activity. European Journal of Medicinal Chemistry, 93, 564-573.
Yazdanian. M., Glynn. S. L, Wright. J. L., & Hawi. A. (1998). Correlating partitioning and Caco-2 cell permeability of structurally diverse small molecular weight compounds. Pharm Res., 15(9), 1490-1494.
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Copyright (c) 2022 Renata Batista dos Santos Pinheiro; Anilton Coelho da Costa Júnior; Claudio Andrés Téllez Zepeda; Laurita dos Santos ; Liliane Pereira Pinto; Otávio Versiane Cabral; Claudio Alberto Téllez Soto
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