AddressKadir Has University, Faculty of Engineering and Natural Sciences, Dep. of Bioinformatics and GeneticsTurkey
Monoamine oxidase (A and B),
Nitric oxide synthase (nNOS, eNOS and iNOS),
HDAC8 histon deacetylase,
LSD1 histon demethylase,
Dopamine Transporter (DAT)
Computational Chemistry, In silico Screening, Molecular Modelling
Research and development involving studies of enzymatic reaction,
Virtual screening and In silico drug design,
Fragment-based lead discovery and lead optimization,
Receptor ligand interaction modeling,
Calculation of free energy profile,
Elucidation of the flexibility and dynamical behavior of the protein-substrate complex (MD simulation),
Docking small molecules into protein targets.
Collaborations outside COST
Implementation mode: Project acronym: TINTIN
Initial Training Networks FP7-PEOPLE-2013-ITN Multi-ITN
Grant agreement no.: 60838
"Training in neurodegeneration, therapeutics intervention & neurorepair"
Short description of ongoing research projects
In silico reconstruction of the dopamine transporter and design of new drugs with neuroprotective properties
- 1. F. Pinar Turkmenoglu, İpek Baysal, Samiye Ciftci-Yabanoglu, Kemal Yelekci, Hamdi Temel, Salih Paşa, Nurten Ezer, İhsan Çalış and Gulberk Ucar., “Flavonoids from Sideritis Species: Human Monoamine Oxidase (hMAO) Inhibitory Activities, Molecular Docking Studies and Crystal Structure of Xanthomicrol.” Molecules Journal, 2015 Apr 23;20(5):7454-73. doi: 10.3390/molecules20057454. (2015)
2. Kemal Yelekci, Bahanur Örtmen., “De Novo Design of Potent and Selective Neuronal Nitric Oxide Synthase (nNOS) Inhibitors by a Fragment-Based Approach“, Journal of Pharmaceutical Chemistry, ISSN: 2349-5731 (2015)
3. Malcomson T, Yelekci K, Mar Borrello MT, Ganesan A, Semina E, De Kimpe R, Mangelinckx S, Ramsay RR., “cis-Cyclopropylamines as mechanism-based inhibitors of Monoamine Oxidases”, FEBS Journal, DOI: 10.1111/febs.13260, (2015).
4. Evranos-Aksöz B, Yabanoğlu-Çiftçi S, Uçar G, Yelekçi K, Ertan R. “Synthesis of some novel hydrazone and 2-pyrazoline derivatives: Monoamine oxidase inhibitory activities and docking studies.” Bioorg Med Chem Lett. 2014. 1;24(15):3278-84. (DOI: 10.1016/j.bmcl.2014.06.015) (2014)
- 5. Kemal Yelekçi, Bora Büyüktürk, Nurdan Kayrak, “In silico identification of novel and selective monoamine oxidase B inhibitors”. J Neural Transm 2013. 120:853–858, (DOI 10.1007/s00702-012-0954-0) (2013)
6. Umut Salgın-Gökşen, Nesrin Gökhan-Kelekçi, Samiye Yabanoğlu-Çiftçi, Kemal Yelekçi, Gülberk Uçar, “Synthesis, molecular modeling, and in vitro screening of monoamine oxidase inhibitory activities of some novel hydrazone derivatives”. J Neural Transm . 2013. 120:883–891, (DOI 10.1007/s00702-013-0968-2) (2013)
7. Umut Salgın-Gökşen, Samiye Yabanoğlu-Çiftçi, Ayşe Ercan, Kemal Yelekçi, Gülberk Uçar, Nesrin Gökhan-Kelekçi, “Evaluation of selective human MAO inhibitory activities of some novel pyrazoline derivatives”. J Neural Transm, 2013. 120:863–873, (DOI 10.1007/s00702-013-0980-6). (2013)
8.Safiye Sağ Erdem, Seyhan Türkkan, Kemal Yelekçi, Nesrin Gökhan-Kelekçi, “Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations”. J Neural Transm, 2013. 120:859–862, (DOI 10.1007/s00702-012-0950-4) (2013).
9. Gamze Bora Tatar, Tenzile Deniz Tokluman, Kemal Yelekçi, Hayat Yurter,“Power of inhibition activity screening and 3D molecular modeling approaches in HDAC 8 inhibitor design”. Turk J Chem, 35 . 2011. 861 – 870. (doi:10.3906/kim-1107-34) (2011).
10. Ebru Demet Akdoğan, Burak Erman, Kemal Yelekçi. “In silico design of novel and highly selective lysine-specific histone demethylase inhibitors”. Turk J Chem 35. 2011. 523-542, (doi:10.3906/kim-1102-985) (2011).
- 11. Nesrin Gökhan-Kelekçi, Ö. Özgün Şimşek, Ayşe Ercan, Kemal Yelekçi, Z. Sibel Şahin Şamil Işık, Gülberk Uçar, A. Altan Bilgin. “Synthesis and molecular modeling of some novel hexahydroindazole derivatives as “potent monoamine oxidase inhibitors”. Bioorganic & Medicinal Chemistry. 2009, 17(4), 5219-5228. (2009)
37(3), 355-364. (2009).
14. Nesrin Gökhan-Kelekçi, Semra Koyunoğlu, Samiye Yabanoğlu, Kemal Yelekçi, Özen Özgen, Gulberk Uçar, Kevser Erol, Engin Kendi, Akgul Yeşilada,”New Pyrazoline Bearing 4(3H)-quinazolinone Inhibitors of Monoamine Oxidase: Synthesis, biological evaluation, and structural determinants of MAO-A and MAO-B selectivity“. Bioorganic & MedicinalChemistry. 2009. 17(2), 675-689. (2009)
- 12. Gamze Bora-Tatar, Didem Dayangaç-Erden, Ayhan S. Demir, Sevim Dalkar, Kemal Yelekçi, Hayat Erdem-Yurter, “Molecular modifications on carboxylic acid derivatives as potent histone deacetylase inhibitors: Activity and docking studies”. Bioorganic & Medicinal Chemistry. 2009. 17(18), 6761-6772. (2009)
- 13. Didem Dayangaç-Erden, Gamze Bora, Peruze Ayhan, Çetin Kocaefe, Sevim Dalkara, Kemal Yelekçi, Ayhan S. Demir, Hayat Erdem-Yurter, “Histone Deacetylase Inhibition Activity and Molecular Docking of (E )-Resveratrol: its Therapeutic Potential in Spinal Muscular Atrophy”. Chemical Biology & Drug Design. 2009,
Other activities of potential interest to others
TUBITAK (Scientific and Technological Institute of Turkey) project related with prostate cancer.