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– Currently, bioprospection has been trying to identify new phytochemicals that have biological potential. Chlorogenic acid, found in several crops, being the highlight the coffee crop, has been showing great biological potential, being the targets of several studies. In this context, the present work has as objective to perform computational simulations at the semi-empirical quantum level that allowed to characterize the molecule of the chlorogenic acid, as well as to evaluate in silico itsdoi:10.5281/zenodo.5213944 fatcat:kzwq74qxr5a6jdlxphapuwws6i