title: Computer-aided discovery of biological activity spectra for anti-aging and anti-cancer olive oil oleuropeins.
abstract: Aging is associated with common conditions, including cancer, diabetes, cardiovascular disease, and Alzheimer's disease. The type of multi-targeted pharmacological approach necessary to address a complex multifaceted disease such as aging might take advantage of pleiotropic natural polyphenols affecting a wide variety of biological processes. We have recently postulated that the secoiridoids oleuropein aglycone (OA) and decarboxymethyl oleuropein aglycone (DOA), two complex polyphenols present in health-promoting extra virgin olive oil (EVOO), might constitute a new family of plant-produced gerosuppressant agents. This paper describes an analysis of the biological activity spectra (BAS) of OA and DOA using PASS (Prediction of Activity Spectra for Substances) software. PASS can predict thousands of biological activities, as the BAS of a compound is an intrinsic property that is largely dependent on the compound's structure and reflects pharmacological effects, physiological and biochemical mechanisms of action, and specific toxicities. Using Pharmaexpert, a tool that analyzes the PASS-predicted BAS of substances based on thousands of "mechanism-effect" and "effect-mechanism" relationships, we illuminate hypothesis-generating pharmacological effects, mechanisms of action, and targets that might underlie the anti-aging/anti-cancer activities of the gerosuppressant EVOO oleuropeins.
authors.affiliation: Metabolism and Cancer Group, Translational Research Laboratory, Catalan Institute of Oncology (ICO), Girona, Spain. Girona Biomedical Research Institute (IDIBGI), Girona, Spain.
authors.forename: Bruna
authors.initials: B
authors.lastname: Corominas-Faja
authors.affiliation: Departament de Química Orgànica, Fac. de Química, Institut de Biomedicina de la UB (IBUB), Universitat de Barcelona, Barcelona, Spain.
authors.forename: Elvira
authors.initials: E
authors.lastname: Santangelo
authors.affiliation: Metabolism and Cancer Group, Translational Research Laboratory, Catalan Institute of Oncology (ICO), Girona, Spain. Girona Biomedical Research Institute (IDIBGI), Girona, Spain.
authors.forename: Elisabet
authors.initials: E
authors.lastname: Cuyàs
authors.affiliation: Instituto de Biología Molecular y Celular (IBMC), Universidad Miguel Hernández, Elche, Alicante, Spain.
authors.forename: Vicente
authors.initials: V
authors.lastname: Micol
authors.affiliation: Campus of International Excellence Southern Catalonia, Unitat de Recerca Biomèdica, Hospital Universitari de Sant Joan, Institut d'Investigació Sanitària Pere Virgili, Universitat Rovira i Virgili, Reus, Spain.
authors.forename: Jorge
authors.initials: J
authors.lastname: Joven
authors.affiliation: Departament de Química Orgànica, Fac. de Química, Institut de Biomedicina de la UB (IBUB), Universitat de Barcelona, Barcelona, Spain.
authors.forename: Xavier
authors.initials: X
authors.lastname: Ariza
authors.affiliation: Department of Analytical Chemistry, Faculty of Sciences, University of Granada, Granada, Spain; Functional Food Research and Development Centre (CIDAF), PTS Granada, Granada, Spain.
authors.forename: Antonio
authors.initials: A
authors.lastname: Segura-Carretero
authors.affiliation: Departament de Química Orgànica, Fac. de Química, Institut de Biomedicina de la UB (IBUB), Universitat de Barcelona, Barcelona, Spain.
authors.forename: Jordi
authors.initials: J
authors.lastname: García
authors.affiliation: Metabolism and Cancer Group, Translational Research Laboratory, Catalan Institute of Oncology (ICO), Girona, Spain. Girona Biomedical Research Institute (IDIBGI), Girona, Spain.
authors.forename: Javier A
authors.initials: JA
authors.lastname: Menendez
mesh_terms: D000375:Aging / Q000187:drug effects*; D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology; D055808:Drug Discovery / Q000379:methods*; D057888:Iridoid Glucosides; D039823:Iridoids / Q000737:chemistry / Q000494:pharmacology*; D000069463:Olive Oil; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology*; D010938:Plant Oils / Q000737:chemistry*; D059808:Polyphenols / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D057888:Iridoid Glucosides; D039823:Iridoids; D000069463:Olive Oil; D010936:Plant Extracts; D010938:Plant Oils; D059808:Polyphenols; C002769:oleuropein