Moukhtar Habib Gergis Fanous Kirolos

Fanous

Moukhtar Habib Gergis Fanous
Kirolos

Assegnista

Sede di Padova

Email
kirolosfanous@cnr.it
Telefono
+39 049 829 5879

BIOGRAPHY

I graduated in Chemical Sciences and Technologies in 2021 and then obtained the Master’s degree in Chemical Sciences and Technologies in 2023 at the University of Milan Bicocca, with particular attention to biomolecular field.

During my years of study, I became passionate about the computational side of physical chemistry for the description of biochemical processes with calculations of Molecular Dynamics [DM], molecular mechanics [MM] and quantum mechanics [Q.M] with DFT and classical quantum operators using different software packages such as Gromacs, Schrodinger Maestro, Turbomole, gaussian and gaussian view with the aid of the secondary visualization software VMD, chimera, ibo-view and pymole, and with specific appreciation for the molecular dynamics and mechanics [QM/MM] of its photochemical systems to describe the reactivity of excited orbitals using hybrid systems between turbomole-gromacs. In my Bachelor’s degree internship I studied the stability of affines using molecular dynamics for its potential use in drug-delivery.

In my Master’s degree internship I studied superoxide dimutase I which is an enzyme belonging to the class of metalloproteins with a copper atom and a zinc atom that works for the dismutation of the most reactive superoxide free radical at the level of the mitochondrial membrane, which in case of zinc substitution causes a lowering of the reactivity, causing oxidative stress at the cellular level which is most likely one of the causes of Amyotrophic Lateral Sclerosis ALS, one of the most complex cellular diseases to manage.

These studies led me to build a panorama of bioinorganic and biochemical systems using computational tools and to interpret the results using statistical mechanics, thermodynamics and kinetics

RESEARCH AREAS

RESEARCH ACTIVITY

His activity includes the study of:

Modeling study on the structural stability of the affitin Sac7d following point mutations of the amino acid sequence, the study was conducted as part of the three-year degree internship using molecular dynamics as an analysis tool to describe the configuration of the affitin with respect to Sac7d, with the aim of using it for a drug-delivery of chemotherapeutic drugs to increase the efficiency of the drug with a targeted system aimed at tumor cells of a certain type of tumors, this class of proteins was chosen to study because it has a high stability since it was possible to isolate it from Sulfolobus acidocaldarius which are extremophilic microorganisms that live in extreme conditions [pH 2-3 and temperatures of 75-80 °C] with this class of proteins that protect their DNA without a nucleus, therefore in case of use for a drug-delivery they will not decompose easily, in addition it has a sequence of 66 amino acids which makes it a small protein that in case of use can pass many barriers which can cause problems in the action of a drug.
Molecular modeling study on the structure and reactivity of the catalytic site of superoxide dismutase replaced with Cadmium, superoxide dismutase is a metal enzyme that has the action of dismutating two molecules of superoxide, one in O2 and H2O2, while superoxide O22- is one of the most unstable radicals that tends to react with anything, thus denial of the mitochondrial membrane in an inversible way causing a loss in the proton gradient used by the ATPase that can cause cell death [this process is called oxidative stress], but at the synapse level a statistical correlation with ALS patients was found, in other works mutations of the S134N type had already been studied which we also studied as a reference point for the replacement of Zn with Cd, with molecular dynamics it was seen that the configurations of the SOD Cd Cu are very far from the active configuration of the SOD Zn Cu and this leads to a reduction in enzymatic activity, then we tried to see the ΔpKa of the individual stages of the enzyme and it was seen that in a certain stage there is a high difference in ΔpKa which makes proton transport difficult.

PROJECTS

BIOCOAT “Novel Deposition Method for Biomedical Applications” – PRIN2022 project

RESEARCH PRODUCTS

Ranaudo A, Cosentino U, Greco C, Moro G, Bonardi A, Maiocchi A and Moroni E (2022), Evaluation of docking procedures reliability in affitinspartners interactions, Front. Chem. 10:1074249;
DOI: 10.3389/fchem.2022.1074249

RESEARCH PRODUCTS

Zin et al., “Effect of Mo content on the microstructure and mechanical properties of CoCrFeNiMo_x HEA coatings deposited by high power impulse magnetron sputtering”, Surface and Coatings Technology 476 (2024) 130244.
DOI: 10.1016/j.surfcoat.2023.130244
Piotto et al., “One-step laser ablation synthesis of magnetic nanoparticles with carbon coating for tribological applications”, Tribology International 183 (2023) 108371.
DOI: 10.1016/j.triboint.2023.108371
Mortalò et al., “Surface Optimization of Commercial Porous Ti Substrates by EPD of Titanium Nitride”, Membranes 12(5) (2022) 531.
DOI: 10.3390/membranes12050531
Zin et al., “Mechanical and Tribological Properties of Ta-N and Ta-Al-N Coatings Deposited by Reactive High Power Impulse Magnetron Sputtering”, Materials 15(9) (2022) 3354.
DOI: 10.3390/ma15093354
M. Deambrosis et al., “Effect of temperature and deposition technology on the microstructure, chemistry and tribo-mechanical characteristics of Ti-B based thin films by magnetron sputtering”, Surface and Coatings Technology 405 (2021) 126556.
DOI: 10.1016/j.surfcoat.2020.126556