Banca de QUALIFICAÇÃO: MARCONE GOMES DOS SANTOS ALCANTARA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : MARCONE GOMES DOS SANTOS ALCANTARA
DATE: 27/11/2025
TIME: 09:00
LOCAL: Google Meet
TITLE:

Planning, in silico studies, synthesis and biological evaluation of 2-aminothiophenes hybrid compounds as potential
leishmanicidal agents.

KEY WORDS:

Aminothiophene; Leishmania amazonensis; reverse docking; QSAR; LBDD

PAGES: 144
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUMMARY:

Tegumentary leishmaniasis, caused by the protozoan Leishmania amazonensis, is a neglected disease of global relevance, particularly in tropical and subtropical regions, and has a high social and economic impact. Current treatment is limited due to significant side effects, high toxicity, and the emergence of resistance to the available drugs, highlighting the urgent need for new therapeutic strategies. In this context, the identification of specific molecular targets and the rational development of selective inhibitors emerge as promising approaches to control the disease. In this thesis, a ligand-based drug design (LBDD) approach was adopted to explore compounds previously identified as active by the research group. Based on these data, a QSAR model was developed using 747 molecular descriptors generated by PaDEL and e-Dragon, which showed good predictive capability (R² = 0.8042 and R²ext = 0.7782). Using the available in-house compound library, approximately 2000 new 2-aminothiophene derivatives were designed, from which 19 compounds with the most promising predicted profiles and 7 compounds to be used as negative controls were selected, totaling 26 compounds for synthesis. To date, 17 compounds have been obtained experimentally and characterized by 1H and 13C NMR spectroscopy, and will be evaluated against both the promastigote and amastigote forms of the parasite in order to assess the in vitro activity of the synthesized compounds.

COMMITTEE MEMBERS:
Interno(a) - 3182336 - EDEILDO FERREIRA DA SILVA JUNIOR
Externo(a) à Instituição - FRANCISCO JAIME BEZERRA MENDONÇA JÚNIOR - UFPB
Interno(a) - 2343745 - JULIO COSME SANTOS DA SILVA
Externo(a) à Instituição - PAULO FERNANDO DA SILVA SANTOS JUNIOR - UFCG
Presidente - 1366289 - THIAGO MENDONCA DE AQUINO