María Eugenia Castro obtained her BSc degree in chemistry and her MSc degree in chemistry, in the physical chemistry area, in the Chemical Sciences Faculty of the Benemérita Universidad Autónoma de Puebla (Mexico), and her PhD in theoretical and computational chemistry from Universidad Autónoma de Madrid (Spain). Since 2011, she is Researcher Professor at the Sciences Institute (ICUAP) of the Benemérita Universidad Autónoma de Puebla (BUAP). Her research interests include theoretical-computational study to obtain structure-property relationship, chemical reactivity, and spectroscopic characterization of molecular and crystalline systems with applications in the drugs design (especially metallodrugs) and new materials design (especially as molecular transporters). She is member of the Academy of Biotechnology and collaborator of chemistry, biology, and biomedicine academic programs in BUAP. She has published 47 articles in scientific journals and three book chapters. She is member of the Theoretical Physical Chemistry Thematic Networks (RedFQT) of Mexico.