Use of chemoinformatic tools to evaluate the behavior of retention times of natural products

• Grant number: 13/14239-5
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: October 01, 2013
• End date: September 30, 2014
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Fernando Batista da Costa
• Grantee: Tiago Branquinho Oliveira
• Supervisor: Thomas J. Schmidt
• Host Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Institution abroad: University of Munster, Germany
• Associated to the scholarship: 11/17860-7 - Application of chemoinformatic tools in the study of plant metabolic profiles and dereplication, BP.DR

Abstract

The properties of a chemical substance depend on both its structural characteristics as wellas the conditions that involve it. Quantitative Structure-Retention Relationship (QSRR)studies with the goal of understanding the behavior of natural compounds in different chromatographic conditions are proposed in this study. For this purpose, the use of analytical tools and strategies of chemometrics combined with chemoinformatic tools will be employed. As a form of collaboration between two research groups (Institute of Pharmaceutical Biology and Phytochemistry - IPBP, University of Münster, Germany, and AsterBioChem, Brazil) on natural products chemistry a combined pure compounds library as well as a database composed of chemical structures, their physical-chemical properties and spectral data will be developed. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

OLIVEIRA, TIAGO B.; GOBBO-NETO, LEONARDO; SCHMIDT, THOMAS J.; DA COSTA, FERNANDO B.. Study of Chromatographic Retention of Natural Terpenoids by Chemoinformatic Tools. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 55, n. 1, p. 26-38, JAN 2015. (11/17860-7, 13/14239-5, 10/51454-3, 08/05754-5)