RESUMO
Extending a previous investigation, the ability of binding to the model calycin beta-lactoglobulin (BLG) was evaluated both in silico and in vitro for several fluorine-containing (semi-)synthetic molecules of pharmacological and pharmaceutical interest (antibiotics, vastatins, steroid drugs). Simulation procedures included molecular docking according to a Montecarlo-simulated annealing protocol and molecular dynamics; heteronuclear NMR and denaturant gradient gel electrophoresis were the selected experimental techniques. For the tested drugs, ranking of the binding affinity was consistently assessed by computation and by experiment. The affinity for BLG increased in the sequence: 5-fluorosalycilic acidAssuntos
Antibacterianos/química
, Biologia Computacional
, Lactoglobulinas/química
, Animais
, Antibacterianos/síntese química
, Antibacterianos/classificação
, Antibacterianos/metabolismo
, Sítios de Ligação
, Bovinos
, Simulação por Computador
, Concentração de Íons de Hidrogênio
, Interações Hidrofóbicas e Hidrofílicas
, Cinética
, Ligantes
, Espectroscopia de Ressonância Magnética
, Estrutura Molecular
, Método de Monte Carlo
, Ligação Proteica
, Conformação Proteica
, Estrutura Secundária de Proteína
, Termodinâmica