Molecular dynamics simulation of anti-inflammatory candidates in chitosan

• Grant number: 14/05227-6
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: September 01, 2014
• End date: February 28, 2015
• Field of knowledge: Interdisciplinary Subjects
• Principal Investigator: Ignez Caracelli
• Grantee: Stella Hernandez Maganhi
• Supervisor: Ran Friedman
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Institution abroad: Linnaeus University, Sweden
• Associated to the scholarship: 12/22524-9 - Synthesis, characterization and docking studies of controlled drug delivery systems for drugs and potential drugs using chitosan as a carrier, BP.PD

Abstract

Oral drug administration often causes the loss of the drug's availability, to circumvent this problem, one alternative is to direct the drug to the desired target using polymeric systems that helps in its absorption. In the case of bowel inflammation (ulcerative colitis and Crohn's disease) this is quite evident since the ingested drug must pass through the gastrointestinal tract to reach the target, so the controlled drug delivery system is necessary.The polymeric system used in the controlled drug delivery system should preferably be insoluble in the acid stomach's pH (in case of Colon Targeted), should be soluble in the target region and should also be biodegradable. This project aims at the formation of a controlled drug delivery system anti-inflammatory drugs for the colonic region. Chitosan will be the polymeric matrix to be used because of its abundance, low cost and the fact of being biodegradable in the colon region. Anti-inflammatory compounds that will be used are, nonsteroidal anti-inflammatory drugs (NSAIDs), commercial or that have been commercialized, and also compounds synthesized by Prof. Paulo Olivato of the Institute of Chemistry of the University of São Paulo, that have shown anti-inflammatory activity. The characterization of these systems will be performed using X-ray powder diffraction. Tests of solubility at different pH values that simulate the body's location drug release will be carried out and finally, in order to get an insight to understand the drug binding mode of the compounds to chitosan, docking calculations will be performed. (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)

MAGANHI, STELLA HERNANDEZ; JENSEN, PATRIZIA; CARACELLI, IGNEZ; SCHPECTOR, JULIO ZUKERMAN; FROEHLING, STEFAN; FRIEDMAN, RAN. Palbociclib can overcome mutations in cyclin dependent kinase 6 that break hydrogen bonds between the drug and the protein. Protein Science, v. 26, n. 4, p. 870-879, APR 2017. (14/05227-6)