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Josivan da Silva Costaa,b,c,*, Cleydson Breno Rodrigues dos Santosa,b, Karina da Silva Lopes Costab, Ryan da Silva Ramosb, Carlos Henrique Tomich de Paula da Silva,d and Williams Jorge da Cruz Macêdoc Universidade Federal do Pará, Rua Augusto Corrêa, 1 Guamá, 66075-110 Belém – PA, Brasil Departamento de Ciências Biológicas, Universidade Federal do Amapá, Rod. Juscelino Kubitschek, Km 02, s/n, Jardim Marco Zero, 68902-280 Macapá – AP, Brasil Universidade Federal Rural da Amazônia, Rua João Pessoa, 121, Campus Capanema Centro, 68700-030 Capanema – PA, Brasil Escola de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, 14040-903 Ribeirão Preto – SP, Brasil

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VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA