“Drug-likeness” properties of natural compounds
Fidele Ntie-Kang, Kennedy D Nyongbela, Godfred A Ayimele, Suhaib Shekfeh, “Drug-likeness” properties of natural compounds. 2019, Physical Sciences Reviews, 11, 20180169.
CV
Work experience
- 2018-Present: Chemical Analysis and Data Managment, Eurofins MTS-GERMANY, Augsburg, Bayern
- GCMS technical support and operation.
- Development of analytical chemical methods.
- Building MySQL database with PHP interface
- 2016-2017: Computer-aided drug design researcher, GAZI UNIVERSITY, Ankara, Turkey.
- Virtual Screening for novel anti-inflammatory aganets : e.g. microsomal Prostaglandin E2 Synthase-1 (mPGES-1) Inhibitors
- Optimization of Benzoimidazole derivatives as inhibitors for 5-Lipioxygenase (5-LOX), 5-Lipooxygenase activating protein (FLAP), or mPGES-1
- Virtual Screening for Novel Phosphodiesterases Inhibitors (e.g. PDE4 and PDE10 inhibitors).
- Molecular Modeling of Natural Products as Tyrosinase Inhibitors.
- 2009-2015: TEACHING and DRUG DESIGN RESEARCHER/PhD Wissentschaflicher Mitarbeiter, MARTIN-LUTHER-UNIVERSITY, Halle (S.), Germany
- Computational drug design applied to epigenetic targets and protein kinases
- Teaching Practical Lab : Analytical Chemistry according to the Pharmacopoeia (2010-1012).
- Overcoming the resistance to Mastocytosis/GIST’s targeted therapy by the mutant D816V c-KIT Tyrosine kinase.
- Understanding the selectivity of Kinase inhibitors against GSK3beta/CDK2 kinases.
- Linear Interaction Energy (LIE) and MM-PBSA methods applied to the Protein Kinases.
- Virtual screening for the discovery and optimization of novel Histone-Acetyltransferase (HAT) inhibitors.
- Testing Physics-based scoring methods on different pharmaceutical targets
Education
- 2015; PhD Medicinal Chemistry and Computational Drug Design : Martin-Luther-University Halle-Wittenberg;
- Dissertation: ”Virtual Screening and End-point Binding Free Energy for Developing Targeted Cancer Therapy - Applications on Acetyltransferases and Protein Kinases as Case Studies”
- 2009; Diplom of Pharmacy (Post-Graduate) : Martin-Luther-University Halle-Wittenberg.
- Diplom thesis: “Molecular modeling and discovery of novel inhibitors for Histone AcetylTransfearse (Pcaf)”
- 1998; B.SC degree in Pharmacy : University of Damascus, Syria.
Skills
- Medicinal chemistry
- Quantitative Structure-Activity Relationship (QSAR)
- Structure-based Lead Optimization
- Ligand-based Lead Discovery
- Structure-based and Ligand-based Drug Design
- Molecular Docking: Gold (CCDC), Autodock, UCSF Dock, Glide (Schrodinger)
- Molecular Dynamics AMBER, GROMACS, DESMOND
- Drug Design Suits and Protein Tools: MOE, SCHRODINGER, PyMol, VMD, OpenEye, Modeler, ClustalW, Knime, RDkit
- Analytical chemistry
- Gas Chromatography
- Mass Spectrometry
- UV-Visible Spectroscopy
- Atomic Absorption Spectroscopy
- Liquid Chromatography
- Toxicology and Chemometrics
- Principal components Analysis
- Mathematics and Statistics
- Statistical Modelling using R, Matlab or Python
- Programming and Scripting:
- Python,
- Julia
- PHP
- Perl,
- MySQL and PostgreSQL
- Amazon Web Services (AWS)
- Data Management and Machine Learning
- Classification Methods
- Regression Methods
- Neural Network
Publications
Novel Piperazine Amides of Cinnamic Acid Derivatives as Tyrosinase Inhibitors.
Z. T. Gur, F. S. Senol, S. Shekfeh, I. E. Orhan, E. Banglu, B. Caliskan, Novel Piperazine Amides of Cinnamic Acid Derivatives as Tyrosinase Inhibitors. 2019, Letters in Drug Design and Discovery, 16, 36-44.
A Multi-step Virtual Screening Protocol for the Identification of Novel Non-acidic Microsomal Prostaglandin E2 Synthase-1 (mPGES-1) Inhibitors.
Dr. Suhaib Shekfeh, Prof. Burcu Calıskan, Katrin Fischer, Tansu Yalcın, Dr. Ulrike Garscha, Prof. Oliver Werz, Prof. Erden Banoglu; A Multi-step Virtual Screening Protocol for the Identification of Novel Non-acidic Microsomal Prostaglandin-E2 Synthase-1 mPGES-1 Inhibitors. 2019, ChemMedChem, First published : 11 December 2018
““Drug-Likeness” versus “Natural Product-Likeness”
Ntie-Kang, F.; Nyongbela, K.D.; Ayimele, G.A.; Shekfeh, S. “Drug-Likeness” versus “Natural Product-Likeness”. Preprints 2018, 2018110561.
Pteryxin: A promising butyrylcholinesterase-inhibiting coumarin derivative from Mutellina purpurea.
I. E. Orhan, F. Senol, S. Shekfeh, K. Skalicka-Wozniakc, E. Banoglu, Pteryxin - A promising butyrylcholinesterase-inhibiting coumarin derivative from Mutellina purpurea. 2017, Food. Chem. Tox., 109, 970-974.
Synthesis and biological testing of novel pyridoisothiazolones as histone acetyltransferase inhibitors.
S. D. Furdas, S. Shekfeh, E. Bissinger, J. Wagner, C. H. Arrowsmith, M. M. Mangos, V. Valkov, M. Hendzel, M. Jung, W. Sippl. Synthesis and biological testing of novel pyridoisothiazolones as histone acetyltransferase inhibitors. Bioorganic Medicinal Chemistry 19, 2011, 3678-3689
Rhodaninecarboxylic acids as novel inhibitors of histoneacetyltransferases.
S. D. Furdas, S. Shekfeh, S. Kannan, W. Sippl, M.Jung, Rhodanine carboxylic acids as novel inhibitors of Histone acetyltransferases. Med. Chem. Commun. 2012, 3, 305-311
From cosubstrate similarity to inhibitor diversity-inhibitors of ADP-ribosyltransferases from kinase inhibitor screening.
B. Maurer, U. Mathias, S. Shekfeh, P. Papatheodorou, J. Orth, T. Jank, C. Schwan, W. Sippl, K. Aktories, M. Jung. From cosubstrate similarity to inhibitor diversity-inhibitors of ADP-ribosyltransferases from kinase inhibitor screening. Mol. BioSyst., 2011,7, 799-808.
Talks
3RD INTERNATIONAL MEETING : CONFORMATIONAL TRANSITIONS IN MACROMOLECULAR INTERACTIONS
Poster and Presentation at Leopoldina, Halle (S.), Halle (S.), Germany
The International Workshop on New Approaches in Drug Design & Discovery
Poster at Schloss Rauischholzhausen, Germany, organized by Uni Marburg, Hessen, Germany