Assoc. Prof. Dr. Nadezhda Markova | Chemistry | Best Researcher Award

Theoretical chemistry at Institute of Organic Chemistry with Centre of Phytochemistry (IOCCP), Bulgarian 

Nadezhda Vasileva Markova is a distinguished Bulgarian scientist specializing in theoretical chemistry. She currently holds the position of Associate Professor at the Institute of Organic Chemistry with Centre of Phytochemistry, part of the Bulgarian Academy of Sciences. With a rich academic and professional background, she is renowned for her expertise in quantum chemical calculations, tautomerism, and the application of theoretical models to elucidate the structure and biological activity of plant-derived compounds. Throughout her career, she has demonstrated a strong commitment to advancing scientific knowledge through extensive research, mentoring, and collaboration with international scientific partners. Markova has co-authored 44 published and 2 accepted scientific articles, receiving over 600 citations. Her impactful research focuses on proton transfer reactions, solvent effects, and the molecular modeling of biologically active compounds. She is also recognized for her collaborative spirit and organizational skills in leading scientific projects. Her notable achievements include winning first place in the competition for high scientific achievements by the Union of Scientists in Bulgaria in 2011. Markova’s contributions continue to shape the field of theoretical and quantum chemistry, making her a leading figure in the Bulgarian scientific community.

Professional Profile

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Education

Nadezhda Markova has a strong educational background in chemistry, with a focus on theoretical and organic chemistry. She earned her PhD in Theoretical Chemistry from the Bulgarian Academy of Sciences’ Institute of Organic Chemistry with Centre of Phytochemistry, where she honed her expertise in quantum chemical calculations and molecular modeling. Prior to her doctoral studies, she completed her Master of Science in Organic Chemistry at Shoumen University “Konstantin Preslavsky” between 1995 and 2000. Her master’s studies equipped her with a solid foundation in organic synthesis, analytical methods, and computational chemistry. Markova’s academic training emphasized both experimental and theoretical approaches, enabling her to develop skills in applying quantum chemical models to real-world molecular challenges. Her education has been instrumental in her ability to explore complex chemical processes, particularly in the areas of tautomerism, proton transfer reactions, and the interaction of biological molecules. With a robust academic foundation, she has continued to build on her expertise, contributing significantly to scientific research and publications in the field of theoretical chemistry.

Professional Experience

Nadezhda Markova’s professional career spans nearly two decades, during which she has held various academic and research positions at the Institute of Organic Chemistry with Centre of Phytochemistry, part of the Bulgarian Academy of Sciences. Since 2020, she has served as an Associate Professor, where she leads research projects, supervises doctoral students, and conducts cutting-edge studies in theoretical chemistry. From 2006 to 2020, she worked as an Assistant Professor, actively engaging in research focused on quantum chemical modeling, solvent effects, and the molecular structure of biologically active compounds. During her early career (2005–2006), she held the position of Chemist at the same institute, gaining hands-on experience in experimental and computational chemistry. Throughout her career, Markova has excelled in applying specialized software for quantum chemical calculations, such as GAMESS, GAUSSIAN, ChemCraft, and ChemOffice. Her professional journey highlights her dedication to advancing theoretical chemistry through meticulous research, scientific publications, and collaborative projects.

Research Interest

Nadezhda Markova’s research interests center around theoretical and quantum chemistry, with a particular focus on molecular modeling, proton transfer reactions, and solvent effects. She is deeply engaged in the study of tautomerism and its impact on the biological activity of various chemical compounds. Her work frequently explores the application of quantum chemical calculations in phytochemistry to elucidate the structure and biological action of plant-derived compounds. Additionally, Markova investigates the interactions of biologically significant molecules with nucleic acids, exploring their potential as fluorescent probes and antiviral agents. Her recent studies include the quantum chemical and metabolomic characterization of plant compounds against SARS-CoV-2 and Herpes Simplex Virus DNA polymerase, showcasing her contribution to medicinal chemistry. She is also interested in the effects of external electric fields on molecular tautomeric equilibrium, highlighting her innovative approach to molecular dynamics. Through her research, Markova aims to bridge the gap between computational models and experimental validation, offering valuable insights into molecular behavior and drug development.

Research Skills

Nadezhda Markova possesses an extensive set of research skills, particularly in the field of quantum chemical modeling and computational chemistry. She is highly proficient in utilizing specialized software for quantum chemical calculations, including GAMESS, GAUSSIAN, ChemCraft, and ChemOffice. Her expertise lies in conducting complex simulations to study proton transfer reactions, solvent effects, and tautomeric equilibria. Markova is skilled in applying hybrid statistical mechanics and quantum chemical models to investigate molecular interactions, making her a leader in the field of theoretical chemistry. Additionally, she is adept at using molecular docking and metabolomic profiling techniques to explore the inhibitory potential of natural compounds against viral enzymes. Her research skills extend to scientific writing, data analysis, and result interpretation, as evidenced by her numerous peer-reviewed publications. Furthermore, she excels in collaborating with multidisciplinary teams, organizing research projects, and mentoring doctoral students. Her technical proficiency and analytical capabilities have contributed to significant advancements in the study of molecular structure and biological activity.

Awards and Honors

Nadezhda Markova’s scientific excellence has been recognized through various awards and honors. In 2011, she achieved first place in the competition for high scientific achievements organized by the Union of Scientists in Bulgaria. This prestigious accolade highlighted her impactful contributions to the field of theoretical chemistry. Additionally, Markova’s extensive publication record—comprising 44 published and 2 accepted scientific articles—has received over 600 citations, underscoring the influence and recognition of her research within the scientific community. Her collaborative work with international research teams and participation in high-impact scientific projects further demonstrate her reputation as a leading figure in her field. Through her dedication to scientific innovation and knowledge dissemination, Markova has earned respect and recognition from peers and institutions alike. Her contributions continue to inspire and drive advancements in quantum chemical research and its applications in medicinal and organic chemistry.

Conclusion

Nadezhda Markova is a highly accomplished scientist whose expertise in theoretical chemistry has made a significant impact on the scientific community. Her academic background, extensive research experience, and proficiency in quantum chemical calculations have positioned her as a leading figure in her field. With a strong focus on molecular modeling, proton transfer reactions, and phytochemistry, she continues to push the boundaries of scientific knowledge. Markova’s dedication is reflected in her numerous publications, collaborations, and mentoring of young researchers. Her innovative work has earned her prestigious awards and widespread recognition, highlighting her role as a pioneer in quantum chemistry. As she continues to contribute to the advancement of scientific research, Markova’s legacy of excellence will undoubtedly inspire future generations of scientists and researchers.

Publications Top Notes

1. Evaluation of chalcone derivatives for their role as antiparasitic and neuroprotectant in experimentally induced cerebral malaria mouse model

   • Authors: Shweta Sinha, Bikash Medhi, B. D. Radotra, Daniela Batovska, Nadezhda Markova, Rakesh
   • Year: 2023

2. Potential of hydroxybenzoic acids from Graptopetalum paraguayense for inhibiting herpes simplex virus DNA polymerase – metabolome profiling, molecular docking, and quantum-chemical analysis

   • Authors: Nadezhda Todorova, Miroslav Rangelov, Ivayla Dincheva, Ilian Badjakov, Venelin Enchev, Nadezhda Markova
   • Year: 2022

3. Potential of Hydroxybenzoic Acids From Graptopetalum paraguayense for Inhibiting Herpes Simplex Virus DNA Polymerase – Metabolome Profiling, Molecular Docking and Quantum-chemical Analysis

   • Authors: Nadezhda Hristova Todorova, Miroslav Angelov Rangelov, Ivayla Nedyalkova Dincheva, Ilian Kostadinov Badjakov, Venelin Georgiev Enchev, Nadezhda Vasileva Markova
   • Year: 2021

4. Binding Expedient of 2‐carbamido‐1,3‐indandione to Nucleic Acids: Potential Fluorescent Probe

   • Authors: Nina Stoyanova, Nadezhda Markova, Ivan Angelov, Irena Philipova, Venelin Enchev
   • Year: 2021

5. Ultrastructural alterations in Plasmodium falciparum induced by chalcone derivatives

   • Authors: Shweta Sinha, B.D. Radotra, Bikash Medhi, Daniela Batovska, Nadezhda Markova, Rakesh Sehgal
   • Year: 2020

6. Anti-Herpes Simplex virus and antibacterial activities of Graptopetalum paraguayense E. Walther leaf extract: a pilot study

   • Authors: Margarita Zaharieva, Penka Genova-Kalоu, Ivayla Dincheva, Ilian Badjakov, Svetla Krumova, Venelin Enchev, Hristo Najdenski, Nadezhda Markova
   • Year: 2019

7. Experimental and theoretical conformational studies of hydrazine derivatives bearing a chromene scaffold

   • Authors: Nadezhda V. Markova, Milen I. Rogojerov, Valentina T. Angelova, Nikolay G. Vassilev
   • Year: 2019

8. In vitro anti-malarial efficacy of chalcones: Cytotoxicity profile, mechanism of action and their effect on erythrocytes

   • Authors: Shweta Sinha, Daniela I. Batovska, Bikash Medhi, B.D. Radotra, Anil Bhalla, Nadezhda Markova, Rakesh Sehgal
   • Year: 2019

9. Synthesis, characterization, quantum-chemical calculations, and cytotoxic activity of 1,8-naphthalimide derivatives with non-protein amino acids

   • Authors: Ekaterina D. Naydenova, Milen N. Marinov, Georgi T. Momekov, Ralitsa Y. Prodanova, Nadezhda V. Markova, Yavor T. Voynikov, Nikolay M. Stoyanov
   • Year: 2019

10. Tautomerism of Inosine in Water: Is It Possible?

• Authors: Nadezhda Markova, Venelin Enchev
• Year: 2019

11. 2-Methylthio-imidazolins: a rare case of different tautomeric forms in solid state and in solution

• Authors: Venelin Enchev, Nadezhda Markova, Milen Marinov, Nikolay Stoyanov, Milen Rogojerov, Aleksandr Ugrinov, Ireneusz Wawer, Dorota M. Pisklak
• Year: 2017

12. Green synthesis, structure and fluorescence spectra of new azacyanine dyes

• Authors: Venelin Enchev, Nikolay Gadjev, Ivan Angelov, Stefka Minkovska, Atanas Kurutos, Nadezhda Markova, Todor Deligeorgiev
• Year: 2017

13. Hybrid MC/QC simulations of water-assisted proton transfer in nucleosides. Guanosine and its analog acyclovir

• Authors: Nadezhda Markova, Ljupco Pejov, Nina Stoyanova, Venelin Enchev
• Year: 2017

14. Ultrasound-assisted green bromination of N-cinnamoyl amino acid amides – Structural characterization and antimicrobial evaluation

• Authors: Borislava Stoykova, Mariya Chochkova, Gergana Ivanova, Nadezhda Markova, Venelin Enchev, Ivanka Tsvetkova, Hristo Najdenski, Miloslav Štícha, Tatiana Milkova
• Year: 2017

15. 2-Carbamido-1,3-indandione – A Fluorescent Molecular Probe and Sunscreen Candidate

• Authors: Venelin Enchev, Ivan Angelov, Violeta Mantareva, Nadezhda Markova
• Year: 2015

16. A hybrid statistical mechanics – Quantum chemical model for proton transfer in 5-azauracil and 6-azauracil in water solution

• Authors: Nadezhda Markova, Ljupco Pejov, Venelin Enchev
• Year: 2015

17. Synthesis of 3′,4′-Dihydro-2H,2′H,5H-spiro [imidazolidine-4,1′-naphthalene]-2,5-dione and its Derivatives

• Authors: Milen Marinov, Plamena Marinova, Nikolay Stoyanov, Nadezhda Markova, Venelin Enchev
• Year: 2014

18. A model system with intramolecular hydrogen bonding: Effect of external electric field on the tautomeric conversion and electronic structures

• Authors: Venelin Enchev, Vasil Monev, Nadezhda Markova, Milen Rogozherov, Snezhina Angelova, Maria Spassova
• Year: 2013

19. Excited state proton transfer in 3,6-bis(4,5-dihydroxyoxazo-2-yl)benzene-1, 2-diol

• Authors: Venelin Enchev, Nadezhda Markova, Milena Stoyanova, Plamen Petrov, Milen Rogozherov, Natalia Kuchukova, Ivanka Timtcheva, Vasil Monev, Snezhina Angelova, Maria Spassova
• Year: 2013

20. Tautomeric equilibria of 5-fluorouracil anionic species in water

• Authors: Nadezhda Markova, Venelin Enchev, Gergana Ivanova
• Year: 2010

21. Physicochemical characterization and in vitro behavior of daunorubicin-loaded poly(butylcyanoacrylate) nanoparticles

• Authors: Maria Simeonova, Gergana Ivanova, Venelin Enchev, Nadezhda Markova, Milen Kamburov, Chavdar Petkov, Aidan Devery, Rod O’Connor, Declan Brougham
• Year: 2009

22. Ab initio and DFT study of the structure of metal ion complexes with N-benzalaniline-15-crown-5

• Authors: Venelin Enchev, Snezhina Angelova, Nadezhda Markova, Ireneusz Wawer, Evgenia Stanoeva, Mariana Mitewa
• Year: 2008

23. Ab initio study of 2,4-substituted azolidines. II. Amino-imino tautomerism of 2-aminothiazolidine-4-one and 4-aminothiazolidine-2-one in water solution

• Authors: Venelin Enchev, Nadezhda Markova, Snezhina Angelova
• Year: 2005