Objectives

By the end of the project, we aim to deliver the following:

O1. In silico structure – action mechanism relationship investigation of 3rd, 4th, 5th generation antibiotics

activities: files preparation, running the docking algorithm (in Autodock Vina), data processing and data interpretation from the geometric specificity, binding energy, and interaction with residues points of view;

O2. Quantum-chemistry aided structural investigation of latest generation antibiotics

activities: geometry optimization by using DFT methods of the best conformers selected from molecular docking phase (O2.1), potentioal energy surface (PES) calculations by using semi-empirical methods for selected antibiotics (O2.2), Molecular electrostatic potential (MEP) analysis of the most stable conformers selected from PES calculations (O2.3), data processing and interpretation (O2.4)

O3. Confirming resistance/sensitivity of relevant pathogens for latest generation antibiotics;

activities: conforming or not if pathogens present resistance to the tested antibiotics (disk-diffusion testing, PCR, q-PCR analysis)

O4. SERS spectral characterization and specificity of resistance/sensitivity behavior of pathogens

activities: collecting SERS spectra of common pathogens by using SERS real time monitoring technique

O5. PCA-LDA model for predicting resistance/sensitivity behavior of relevant pathogens

activities: performing PCA-LDA analysis on databases consisting the collected data, creating a predicting model for an antibiogram-like result

O6. Validation of the method for real samples (serum, urine, etc.)

activities: validating the detection methodology in real-life conditions, but in laboratory environment

Granted by: Executive Unit for Financing Higher Education, Research, Development and Innovation

Host Institution: National Institute for R & D of Isotopic and Molecular Technologies

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