Computer Software Associate Professor

Doaa Saied El Sayed Mohamed

Curriculum Vitae (C.V.)

Department of Chemistry, Faculty of

Science Alexandria University

Al-ebrahimia,

Alexandria Egypt

Tel: 010********

E-mail: ***********@*****.***

****.*****@*****.***.**

Education

Ph.D. Computations of The Electronic Structure Of Some Heterocyclic Ligands And Their Complexes With Transition Metals Using Quantum Chemical Methods, Department of Chemistry, Faculty of Science, Alexandria University, Alexandria, Egypt July,2016.

M.S. An analytical approach of the corrosion inhibition, Department of Chemistry, Faculty of Science, Alexandria University, Alexandria, Egypt- September-17,2012. BSC Special chemistry, 2006, Excellent with honor

Professional Experience (academia)

Alexandria University at Alexandria, Egypt

Assistant professor 9/2022 - till now

Lecturer 2016 – 9/2022

Assistant lecturer 2012 - 2016

Demonstrator 2006 - 2012

Publications:

1. S. Kholeif, S. Senior, D. Said and N. Khalil, Design of highly effective corrosion inhibitor molecules for acid corrosion of steel using quantum chemical approach, Corrosion and Prevention, 2014

2. Ali El-Dissouky, Tarek E. Khalil, Hemmat A. Elbadawy, Doaa S. El-Sayed, Asmaa. A. Attia and Sabine Foro, X-ray crystal structure, spectroscopic and DFT computational studies of H-bonded charge transfer complexes of tris (hydroxymethyl)aminomethane

(THAM) with chloranilic acid(CLA), Journal of Molecular Structure, 1200, 2020, 127066 https://doi.org/10.1016/j.molstruc.2019.127066

3. El-sayed M Abdelrehim and Doaa S El-Sayed, “Geometric Isomerism and DFT Theoretical Explanation of the Unexpected Formation of N, N-disubstituted Formamidines from 2-amino-3-cyano-4.6- diarylpyridines”, Current Chinese Chemistry (2020) 1: 1. https://doi.org/10.2174/2666001601666200123150220

4. El-sayed M Abdelrehim and Doaa S El-Sayed, A new synthesis of poly heterocyclic compounds containing [1,2,4]triazolo and [1,2,3,4]tetrazolo moieties and their DFT study as expected anti-cancer reagents. Curr. Org. Synth. 2020. doi:10.2174/1570179417666200226092516

5. Tarek E Khalil, Ali El Dissouky, Dhuha Al Wahaib, Nada M Abrar, Doaa S El Sayed, Synthesis, characterization, antimicrobial activity, 3D-QSAR, DFT, and molecular docking of some ciprofloxacin derivatives and their copper(II) complexes, Applied Organometallic Chemistry, 2020. https://doi.org/10.1002/aoc.5998 6. Doaa S El Sayed, Mohamed A Makhyoun, QSAR to Design an Effective Eco-friendly Inhibitor Model from Chitosan Derivatives Sea-food Waste based on DFT Calculations and Experimental Study, Current Chinese Chemistry, 2020. DOI:10.2174/2666001601999201006125255

7. D.S. El Sayed, S. Foro, X-Ray Structure, DFT Study of p-Chlorobenzoic Acid, and the Effect of In Silico Molecular Docking on Tankyrase I Enzyme, 2020. DOI: 10.1134/S1068162020040184

8. Doaa S. El Sayed, El-sayed M. Abdelrehim, Computational details of molecular structure, spectroscopic properties, topological studies and SARS-Cov-2 enzyme molecular docking simulation of substituted triazolo pyrimidine thione heterocycles, 2021. https://doi.org/10.1016/j.saa.2021.120006

9. Tarek E. Khalil, Hemmat A. Elbadawy, Asmaa A. Attia, Doaa S. El-Sayed, Synthesis, spectroscopic, and computational studies on molecular charge-transfer complex of 2-((2- hydroxybenzylidene) amino)-2-(hydroxymethyl) propane-1, 3-diol with chloranilic acid: Potential antiviral activity simulation of CT-complex against SARS-CoV-2, Journal of Molecular Structure, 2021. https://doi.org/10.1016/j.molstruc.2021.132010 10. Amel F. Elhusseiny, Ali El-Dissouky, Franz Mautner, Eman M. Tawfk, Doaa S. El-Sayed, An insight into non-covalent interactions in binary, ternary and quaternary copper (II) complexes: Synthesis, X-ray structure, DFT calculations, antimicrobial activity and molecular docking studies, Inorganica Chimica Acta 532 (2022) 120748, https://doi.org/10.1016/j.ica.2021.120748

11. Doaa S. El-Sayed, Hemmat A. El badawy, Tarek E. Khalil, Rational modulation of N and O binding in Fe(III) complex formation derived from hydroxychloroquine: Synthesis, Spectroscopic, Computational, and Docking Simulation with Human Thrombin Plasma, Journal of Molecular Structure, 2022, 132268, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2021.132268.

12. Doaa S. El-Sayed, Ayman El-Faham, Saied M. Soliman, Synthesis, molecular and supramolecular structure aspects and biological evaluations of a novel

[Ag2(phthalazine)(NO3)2]n 3D coordination polymer, Journal of Molecular Structure, 2022. https://doi.org/10.1016/j.molstruc.2021.132268 13. E. M. Abdelrehim and D.S. El Sayed, Synthesis, screening as potential antitumor of new poly heterocyclic compounds based on pyrimidine 2 thiones, BMC Chemistry (2022). https://doi.org/10.1186/s13065 022 00810 4

14. Hemmat A. Elbadawy, Ali El-Dissouky Ali, Amany Assem Elkashef, Sabine Foro, Doaa S. El-Sayed, Zinc(II)-facilitated nucleophilic addition on N-(4-chlorophenyl) carbon hydrazonoyl dicyanide and hybrid complex formation: X-ray, spectral characteristics, DFT, molecular docking, and biological studies, applied organometallic chemistry, 36 (9) 2022. https://doi.org/10.1002/aoc.6793 15. Doaa S. El Sayed, El-sayed M. Abdelrehim, Spectroscopic details on the molecular structure of pyrimidine-2-thiones heterocyclic compounds: computational and antiviral activity against the main protease enzyme of SARS-CoV-2, BMC Chemistry (2022). https://doi.org/10.1186/s13065-022-00881-3 16. Arafat, Esraa A., Doaa S. El-Sayed, Hussein K. Hussein, Justin Flaven-Pouchon, Bernard Moussian, Lamia M. El-Samad, Abeer El Wakil, and Mohamed A. Hassan. 2023. "Entomotherapeutic Role of Periplaneta americana Extract in Alleviating Aluminum Oxide Nanoparticles-Induced Testicular Oxidative Impairment in Migratory Locusts (Locusta migratoria) as an Ecotoxicological Model" Antioxidants 12, no. 3: 653. https://doi.org/10.3390/antiox12030653 17. El-Sayed, D.S. Electronic band structure and density of state modulation of amphetamine and ABW type–zeolite adsorption system: DFT-CASTEP analysis. J Mol Model 29, 96 (2023). https://doi.org/10.1007/s00894-023-05501-y 18. El-Sayed, D.S., Tawfik, E.M., Elhusseiny, A.F. et al. A perception into binary and ternary copper (II) complexes: synthesis, characterization, DFT modeling, antimicrobial activity, protein binding screen, and amino acid interaction. BMC Chemistry 17, 55 (2023). https://doi.org/10.1186/s13065-023-00962-x 19. Mahmoud Mohamed Emara, Salma Tarek Hafez, Tarek El-Sayed Khalil, Abd El- Hady Bashir Kashyout, Ali El-Dissouky Ali, Doaa S. El-Sayed, Electronic and structural perturbations of microporous ZIF-67 nanoparticles and Cr(VI) molecule during adsorptive water decontamination unveiled by experimental and quantum computational investigations, Journal of Molecular Liquids, 2023. 20. Mohamed A. Hassan, Ghada M. Abd Elmageed, Ibtehal G. El-Qazaz, Doaa S. El- Sayed, Lamia M. El-Samad and Heba M. Abdou, The Synergistic Influence of Polyflavonoids from Citrus aurantifolia on Diabetes Treatment and Their Modulation of the PI3K/AKT/FOXO1 Signaling Pathways: Molecular Docking Analyses and In Vivo Investigations, Pharmaceutics, 2023.

21. Ali Abdullah Issa, Hiba H. Ibraheem, Doaa S. El Sayed, Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication, Journal of Molecular Modeling (2024) 30:14. https://doi.org/10.1007/s00894-023-05815-x

22. Elessawy, N. A.; Exley, J.; El-Sayed, D. S.; Arafat Toghan; Al-Hussain, S. A.; Elzokm, M.; Konsowa, A. H.; Tillotson, M. Development of an Efficient, Low- Operating-Pressure Graphene Oxide / Polyethersulfone Nanofiltration Membrane for Removing Various Water Contaminants. Journal of Environmental Chemical Engineering 2024, 112489–112489. https://doi.org/10.1016/j.jece.2024.112489. 23. Issa, A.A., Kamel, M.D. & El-Sayed, D.S. Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment. J Mol Model 30, 106 (2024). https://doi.org/10.1007/s00894-024-05896- 2

24. El, S.; Khalil, T. E.; Elbadawy, H. A. Rational and Experimental Investigation of Antihypotensive Midodrine-Fe(III) Complex: Synthesis, Spectroscopy, DFT, Biological Activity and Molecular Docking. Journal of molecular structure 2024, 138421–138421. https://doi.org/10.1016/j.molstruc.2024.138421.

25. Ibraheem, H. H.; Ali Abdullah Issa; El-Sayed, D. S. Structural Behavior and Surface Layer Modification of (E)-N 1H-Indol-3-Yl) Methylene)-4-Chlorobenzohydrazide: Spectroscopic, DFT, Biomedical Activity and Molecular Dynamic Simulation against Candida Albicans Receptor. Journal of molecular structure 2024, 138484–138484. https://doi.org/10.1016/j.molstruc.2024.138484.

26. Mahmood, W.K., Dakhal, G.Y., Younus, D. et al. Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation. J Mol Model 30, 165 (2024). https://doi.org/10.1007/s00894-024-05956-7 27. El-Sayed, D.S., Sinha, L. & Soayed, A.A. Experimental and theoretical quantum chemical studies of 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide and its copper(II) complex: molecular docking simulation of the designed coordinated ligand with insulin-like growth factor-1 receptor (IGF-1R). BMC Chemistry 18, 112 (2024). https://doi.org/10.1186/s13065-024-01217-z

28. Hussein, H. H.; Al-azawi, K. F.; Hasoon, B. A.; El Sayed, D. S. Advance Screening of Bis- Azetidinone Derivatives: Synthesis, Spectroscopy, Antioxidant and Antimicrobial Analysis with Molecular Docking Assessment. Current Organic Synthesis 2024, 22. https://doi.org/10.2174/0115701794318870240923073910. 29. Alkhafaji, A. A.; Ahmed, H. M.; Queen, B. K.; Issa, A. A.; Sulaiman, G. M.; Amany Assem ELkashef; El-Sayed, D. S. Recent Perspective on Polymeric Semimetal (Si, Ge and As) and Nonmetal (N and P) Doped C70-Fullerene System: Comparative Electronic, Dynamic Behavior and Chemotherapy Docking with ADMET Analysis. Journal of Organometallic Chemistry 2024, 123417–123417.

https://doi.org/10.1016/j.jorganchem.2024.123417.

30. A. Waleed; Younus, D.; Issa, A. A.; Obayes, H. R.; Ali, M. S.; El-Sayed, D. S. Adsorption Locator Behavior of Polycyclic-Carbon Based Systems: Computational Optical and Dynamic Properties. Russian Journal of General Chemistry 2024, 94 (10), 2676–2688. https://doi.org/10.1134/s107036322410013x. 7

Lecturer supervisor on a research project correspondence with a master student followed by STDF

Title: Experimental and theoretical studies on new synthesized azo-based ligands and their metal complexes

Workshops and Institutes Attended:

1. Effective presentation skills, FLDC, Alexandria, 2010 2. Research ethics, FLDC, Alexandria, 2010

3. Use of Technology in testing, FLDC, Alexandria, 2010 4. Legal and financial aspects in university environment, FLDC, Alexandria, 2010 5. Research methods, FLDC, Alexandria, 2010

6. Quality standards in the education process, FLDC, Alexandria, 2010 7. Time and meeting management, FLDC, Alexandria, 2014 8. Student evaluation and examination techniques, FLDC, Alexandria, 2014 9. Communication skills in education, FLDC, Alexandria, 2014 10. References management system, FLDC, Alexandria, 2014 11. Credit hour system, FLDC, Alexandria, 2014

12. University administration, FLDC, Alexandria, 2014 13. TOEFL Course, faculty of community service, Alexandria university, 2015 14. Manage crises and disasters and prepare evacuation plans, Alexandria university,2016 15. The rights and duties of the student in the educational process, Alexandria university,2016

16. Modern knowledge cycle research misconduct and reference management in collaboration with sage solutions through EKB, Alexandria, 2019 17. E-learning the basis of knowledge society, Alexandria university,2019 18. Moodle learning management system,2020

19. Design and implementation of research experiments,2021 20. Scientific writing for international publication,2021 21. Funded research implementation and research team management, 2021 22. Units of a special nature in the College of Science, 2023 Research interests:

1. Computational chemistry and DFT studies.

2. Different spectroscopic and computational analyses 3. Theoretical DT-DFT applications.

4. In-silico molecular docking of optimized important molecules in pharmaceuticals.

5. Pharmaceuticals and drug design

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6. Statistical and regression analysis.

7. Molecular dynamic simulation

8. Reaction mechanism prediction

9. Chemometrics in Analytical Chemistry

Teaching experiences:

The following courses:

• Chromatographic separation, undergraduate students, Alexandria university

• Practical inorganic chemistry, undergraduate students, Alexandria university

• Practical analytical chemistry, undergraduate students, Alexandria university

• Chemistry of S and P block elements, undergraduate students, Alexandria university

• Water treatment and analysis, Alexandria university

• Nuclear chemistry, undergraduate students, Alexandria university

• Automation control and hyphenated techniques for post graduate students

• Molecular modeling course for Ph.D students

• Chemometrics course for Master students

Activities

1. A member in academic guidance in faculty of science, Alexandria till now 2. Participate as a coordinator in practical analytical chemistry 1 course 3. Participate as a coordinator in paractical analytical chemistry 2 courses 4. Participate as a member in chemistry department council 2018/2019 and 2020/2021

5. Supervision of summer training students in Alexandria Sewerage Company

(2020)

6. Participate as Quality Program Coordinator in chemistry/microbiology program design

7. A member of the Society for Materials Science in Research Institute Participate in reviewing manuscripts in journal of molecular structure 1. Synthesis, Computational Studies and in vitro Evaluation of New 1,3,5 triazine Based Heterocyclic Compound as Promising Biologically Active Agent 2. Crystal structure, spectroscopic studies, DFT calculations, and biological activity of 5- bromosalicylaldehyde–based Schiff bases

3. Crystal Structure and computational studies of trichlorido(4’-(4-bromophenyl)- 2,2’:6’,2” terpyridine-iron(III)

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4. New Rhodium-N heterocyclic carbene complex: Synthesis, crystal structure, Optical properties, spectroscopic characterization and density functional theory studies 5. 2D-3D Supramolecular Assemblies Containing 2-amino-4,6-dimethoxypyrimidine and Carboxylic Acids: Preparation, Spectral, and Crystallographic Characterization Participate in reviewing manuscripts in journal of molecular modeling 1. Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study

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