Theoretical Study of Retinol, Niacinamide and Glycolic Acid with Halloysite Clay Mineral as Active Ingredients for Topical Skin Care Formulations Borrego Sánchez, Ana María Sainz Díaz, Claro Ignacio Perioli, Luana Viseras Iborra, César Antonio Halloysite Retinol Niacinamide Glycolic acid Adsorption Molecular modeling This research was funded by Spanish Ministerio de Economia, Industria y Competitividad, grant number PCIN2017-098, and by Regional Government Junta de Andalucia with FEDER European contribution, grant number P18-RT-3786. The adsorption of retinol, niacinamide and glycolic acid active ingredients on the internal surface of halloysite in an aqueous environment was explored at the molecular level by means of calculations based on quantum mechanics and force fields from empirical interatomic potentials. These active ingredients are stably adsorbed on the internal surface of halloysite forming hydrogen bonds between the hydrogen, oxygen and nitrogen atoms with the hydroxyl groups of the inner surface of the halloysite. In addition, electrostatic interaction between these active ingredients with the water molecules was observed. Therefore, the theoretical results indicate that the adsorption of these active principles is favourable in the halloysite nanotube, which allows directing future experimental investigations for the development and design of retinol, niacinamide and glycolic acid with halloysite nanotubes systems, which may be topical formulations for skincare. 2021-09-29T11:16:49Z 2021-09-29T11:16:49Z 2021-07-21 info:eu-repo/semantics/article Borrego-Sánchez, A... [et al.]. Theoretical Study of Retinol, Niacinamide and Glycolic Acid with Halloysite Clay Mineral as Active Ingredients for Topical Skin Care Formulations. Molecules 2021, 26, 4392. [https://doi.org/10.3390/molecules26154392] http://hdl.handle.net/10481/70530 10.3390/molecules26154392 eng http://creativecommons.org/licenses/by/3.0/es/ info:eu-repo/semantics/openAccess Atribución 3.0 España MDPI