Application of chemoinformatic tools in the study of plant metabolic profiles and dereplication

• Grant number: 11/17860-7
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: December 01, 2011
• End date: August 31, 2015
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Fernando Batista da Costa
• Grantee: Tiago Branquinho Oliveira
• Host Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Associated scholarship(s): 13/14239-5 - Use of chemoinformatic tools to evaluate the behavior of retention times of natural products, BE.EP.DR

Abstract

Studies on natural products chemistry, including the topics plant metabolome and plant dereplication, have originated a huge amount of data, like chromatographic and spectroscopic. Thus, there is a need to carry out selection, processing and analysis of all collected data as well as to perform automation of some steps with the use of software in order to increase productivity. This project aims to contribute in an area very little explored so far, encompassing the natural products chemistry as well as chemoinformatics. Thus, our aim is to use chemoinformatics tools in the study of plant metabolome. We propose therefore to use structural information, molecular and chromatographic properties of natural compounds to predict retention times (tR) of high-performance liquid chromatography through QSRR (Quantitative Structure-Retention Relationship). In addition, we propose to collect chromatographic and spectrometric data from an extracts library as well as pure compounds with the aim of developing a platform for automated data collection and analysis. Retention times, molecular weights, UV, MS and 1H-NMR spectra of pure compounds will be collected to build a database. QSRR studies will be carried out with the chemical structures aiming at plant dereplication. Classification of 1H-NMR experimental data will be carried out with plant extracts, pure compounds and its mixtures as well as estimated chemical shifts using chemoinformatics tools. Finally, a pilot platform will be developed for automated study of plant metabolome.

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)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

OLIVEIRA, Tiago Branquinho. Application of chemoinformatic tools in the study of plant metabolic profiles and dereplication. 2015. Doctoral Thesis - Universidade de São Paulo (USP). Faculdade de Ciências Farmacêuticas de Ribeirão Preto (PCARP/BC) Ribeirão Preto.