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Title: Binary systems with 2-aminotiophene derivative and hydroxypropyl-β-cyclodextrin: characterization, molecular docking and anti-T. cruzi evaluation in vitro
Authors: Queiroz, Anna Thereza de Sousa
Keywords: derivado 2-aminotiofeno; ciclodextrina; sistemas binários; atividade anti-T. cruzi;2-aminothiophene derivative; cyclodextrin; binary systems; anti-T. cruzi activity
Issue Date: 8-Apr-2021
Publisher: Universidade Federal do Rio Grande do Norte
Citation: QUEIROZ, Anna Thereza de Sousa. Binary systems with 2-aminotiophene derivative and hydroxypropyl-β-cyclodextrin: characterization, molecular docking and anti-T. cruzi evaluation in vitro. 2021. 53f. Trabalho de conclusão de curso (Graduação em Farmácia) - Departamento de Farmácia, Universidade Federal do Rio Grande do Norte, Natal, 2021.
Portuguese Abstract: The compound 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile (6CN) belonging to the class 2-aminothiophene, has a great potential to be used as a drug, in view of the activities antiproliferative and antiparasitic already reported, and the various biological applications of its class. However, its pharmacological use, mainly orally, is limited due to the low solubility in aqueous media. This work aims at the development of binary systems, formed between 6CN and hydroxypropyl-β-cyclodextrin (HP-β-CD), as well as the simulation of molecular docking and physical-chemical characterization, using analyzes DSC, TG, FTIR, XRD and SEM. Additionally, to evaluate the in vitro activity against the T. cruzi parasite that causes Chagas disease. The systems were developed using three different methods, physical mixing, kneading and rotary evaporation, in a 1: 1 molar ratio. The results of molecular docking showed a strong affinity between 6CN and HP-β-CD, with a ∆G value of -6.2 Kcal/mol, in addition to suggesting the formation of binary systems, considering that hydrogen interactions occurred through of the external part of the HP-β-CD, and cannot be called inclusion complexes. The results of the other analyzes showed changes in the physical and chemical properties of 6CN, also indicating the occurrence of interactions between 6CN and cyclodextrin. Regarding anti-T. cruzi activity, the 6CN-HPβCD/KN system exhibited a better inhibition rate (43.52%) for a concentration of 100 µg/mL, despite having a lower amount of 6CN, compared to 6CN alone (29.75%) and other systems obtained. Thus, it was concluded that the methods used for the development of the systems were satisfactory, and that the 6CN-HPβCD/KN and 6CN-HPβCD/RE systems stood out due to the physical-chemical modifications, making 6CN a promising drug to treat Chagas disease.
Other Identifiers: 20160136391
Appears in Collections:Farmácia

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