Evaluation of the anti-aging activity promoted by active compounds present in algal biomass extract by means of enzyme inhibition: in vitro and in silico approach

• Grant number: 25/02662-8
• Support Opportunities: Scholarships in Brazil - Master
• Start date: May 01, 2025
• End date: April 30, 2027
• Field of knowledge: Biological Sciences - Biology
• Principal Investigator: Regildo Márcio Gonçalves da Silva
• Grantee: Isabelly do Nascimento Pereira
• Host Institution: Faculdade de Ciências e Letras (FCL-ASSIS). Universidade Estadual Paulista (UNESP). Campus de Assis. Assis , SP, Brazil
• Associated research grant: 24/10127-2 - Development of a sustainable methodology for the green synthesis of metallic nanoparticles using algae biomass: Characterization and evaluation of bioactivity with potential application in the pharmaceutical, cosmetic and food industries, AP.R

Abstract

This master's degree plan aims to investigate the anti-aging potential of bioactive compounds extracted from seaweed biomass, combining in vitro and in silico approaches. The project seeks to validate the use of seaweed as a renewable and sustainable source of active ingredients for the pharmaceutical, cosmetic and nutraceutical industries, focusing on the prevention of aging. The research will address the in vitro evaluation of anti-aging activity through the inhibition of key enzymes involved in the process, such as collagenase, elastase, hyaluronidase, MMP-1 and tyrosinase. Aqueous and hydroethanolic extracts of seaweed biomass will be obtained and tested for their ability to inhibit these enzymes, following already established experimental methodologies. In parallel, an in silico study will be developed using molecular docking and molecular dynamics techniques to predict and analyze the interactions of active compounds present in seaweed extracts with aging enzymes. The 3D structures of the enzymes will be obtained from the Protein Data Bank (PDB), while the structures of the ligands (bioactive compounds) will be obtained from databases such as MolView and PubChem, after identification and characterization by HPLC/MS/MS. Molecular docking will be performed with the GOLD 2022 program, and molecular dynamics with the GROMACS software, using CHARMM27 force fields and TIP3P water models. The analysis of the results will include the evaluation of RMSD, RMSF, number of hydrogen bonds and principal component analysis (PCA). The results obtained in vitro and in silico will be integrated to identify the compounds with the greatest anti-aging potential, aiming at the selection of candidates for future bioassays and the development of innovative products. The project is expected to last 24 months, with well-defined stages of obtaining extracts, evaluating activities, analyzing data and scientific dissemination.