Published Research Papers
2022
198. Berkay Selcuk, Ismail Erol, Serdar Durdagi, Ogun Adebali. "Receptor-wide Determinants of G Protein Coupling Selectivity in Aminergic GPCRs" Life Science Alliance 2022 (accepted)
197. Ferah Comert Onder; Pinar Siyah; Serdar Durdagi*; Mehmet Ay; Bulent Ozpolat. Novel Etodolac Derivatives as Eukaryotic Elongation Factor 2 Kinase (eEF2K) Inhibitors for Targeted Cancer Therapy" RSC Medicinal Chemistry 2022 (accepted)
196. Michael Tapera, Hüseyin Kekeçmuhammed, Kader Sahin, Vagolu Siva Krishna, Christian Lherbet, Håvard Homberset, Mélina Chebaiki, Tone Tønjum, Lionel Mourey, Yunus Zorlu, Serdar Durdagi, Emin Sarıpınar "Synthesis, characterization, anti-tuberculosis activity and molecular modeling studies of thiourea derivatives bearing aminoguanidine moiety" Journal of Molecular Structure 2022 (accepted)
195. Ismail Erol, Seyfullah Enes Kotil, Fatih Ortakci, Serdar Durdagi* "Exploring the binding capacity of lactic acid bacteria derived bacteriocins against RBD of SARS-CoV-2 Omicron variant by molecular simulations" Journal of Biomolecular Structure and Dynamics 2022 (submitted)
194. Serdar Durdagi, Ayse Sahaboglu, Berna Dogan, Ismail Erol, Dennis-Dominik Rosmus, Clemens Lange, Basma Sukkar, Shefalee K. Bhavsar, Tatian Castor, Mentor Sopjani, Peter Wieghofer, Zohreh Hosseinzadeh. "Interplay between sensitivity of hERG Kv11.1 potassium channel to Janus Kinase 2 and stimulation of retinoblastoma Y79 cells migration" Nature Communications 2022 (submitted)
193. Basma Sukkar, Ayse Sahaboglu, Lalehan Oktay, Aylin Moayedi, Shima Zenouri, Tamer Al-Maghout, Antolin Cantó, María Miranda,
Serdar Durdagi, Zohreh Hosseinzadeh. "Altered Orai1 calcium channel activity within stressed Müller glial cells and degenerated mouse retina"
Nature Communications 2022 (submitted)
192. Seyma Calis, Berna Dogan,
Serdar Durdagi, Ozlem Yapicier, Turker Kilic, Eda Tahir Turanli, Timucin Avsar. "A novel BH3 mimetic Bcl-2 inhibitor promotes autophagic cell death and reduces in vivo Glioblastoma tumor growth"
Nature Chemical Biology 2022 (submitted)
191. Bircan Dinc, Berna Dogan,
Serdar Durdagi* "Usage of Differential Scanning Calorimetry (DSC) in High Throughput Ligand Screening Assays: A Game Changer in the Field"
Biophysical Journal 2022 (submitted)
190. Samman Mansoor, Gulru Kayik,
Serdar Durdagi, and Ozge Sensoy. "Mechanistic insight into the impact of a bivalent ligand on the structure and dynamics of a GPCR oligomer"
Computational and Structural Biotechnology Journal 2022
(accepted)189. Huseyin Tunc,
Serdar Durdagi, Seyfullah Enes Kotil. The drug-isolate-fold change-based artificial neural network model predicts the resistance profiles of the HIV-1 protease inhibitors.
Journal of Chemical Information and Modeling 2022 (submitted).
188. Nuriye Doğan, Sevtap Çağlar Yavuz, Kader Sahin, Muge Didem
Orhan, Hüseyin Kekec Muhammed, Seyma Calis, Fatma Öztürk Küpe, Timucin
Avsar, Senem Akkoc, Michael Taper, Onur Sahin, Turker Kilic, Serdar Durdagi*, Emin Saripinar. "Synthesis, Characterization, Biological Activity and Molecular Modeling Studies of Novel Aminoguanidine Derivatives." ChemistrySelect 2022 (submitted).
187. Busecan Aksoydan, Serdar Durdagi*. "Molecular simulations reveal the impact of RAMP1 on ligand binding and dynamics of calcitonin gene-related peptide receptor heterodimer" Computers in Biology and Medicine 2022 (accepted)
186. Ferah Comert Onder; Kader Sahin; Murat Senturk; Serdar Durdagi*, Mehmet Ay. "Identifying Highly Effective Coumarin-based Novel Cholinesterase Inhibitors by in silico and in vitro Studies" Journal of Molecular Graphics and Modelling 2022 (accepted)
185. Busecan Aksoydan and Serdar Durdagi* "Virtual Drug Repurposing Study for the CGRPR Identifies Pentagastrin and Leuprorelin as Putative Candidates" Journal of Molecular Graphics and Modelling 2022 (accepted)
2021
184. Duaa Kanan, Tarek Kanan, Berna Dogan, Ismail Erol and Serdar Durdagi*. "A drug repurposing study for the discovery of potential USP7 inhibitors" ACS Pharmacology & Translational Science 2021 (submitted)
183. Omur Guven, Mehmet Gul, Esra Ayan, Oktay Gocenler, Cengizhan Buyukdag, J. Austin Johnson, Baris Cakilkaya, Gozde Usta, Fatma Betul Ertem, Nurettin Tokay, Busra Yuksel, Sabine Botha, Gihan Ketawala, Zhen Su, Brandon Hayes, Frederic Poitevin, Chun Hong Yoon, Christopher Kupitz, Serdar Durdagi, Raymond G. Sierra and Hasan DeMirci. "Case Study of High Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography" Crystals 2021 (accepted)
182. Zeyad Tareq, Serdar Durdagi*. "Ab initio and Comparative 3D Modeling of FAM222A Target Protein Expressed Predominantly in the CNS and Increased in the Alzheimer's Disease and Target-Driven-Based Virtual Screening for the Identification of Novel Therapeutics." Computers in Biology and Medicine 2021 (submitted)
181. Serdar Durdagi*, Timucin Avsar, Muge Didem Orhan, Muge Serhatli, Bertan Koray Balcioglu, Hasan Umit Ozturk, Alisan Kayabolen, Yuksel Cetin, Seyma Aydinlik, Tugba Bagci-Onder, Saban Tekin, Hasan Demirci, Mustafa Guzel, Atilla Akdemir, Seyma Calis, Lalehan Oktay, Ilayda Tolu, Yasar Enes Butun, Ece Erdemoglu, Alpsu Olkan, Nurettin Tokay, Şeyma Işık, Aysenur Ozcan, Elif Acar, Sehriban Buyukkilic, Yesim Yumak. "The neutralization effect of Montelukast on SARS-CoV-2 is shown by multiscale in silico simulations and combined in vitro studies" Molecular Therapy 2021 (accepted)
180. Serdar Durdagi, Cagdas Dag, Berna Dogan, Merve Yigin,
Timucin Avsar, Cengizhan Buyukdag, Ismail Erol, Betul Ertem, Seyma
Calis, Gunseli Yildirim, Muge D. Orhan, Omur Guven, Busecan Aksoydan,
Ebru Destan, Kader Sahin, Sabri O. Besler, Lalehan Oktay, Alaleh
Shafiei, Ilayda Tolu, Esra Ayan, Busra Yuksel, Ayse B. Peksen, Oktay
Gocenler, Ali D. Yucel, Ozgur Can, Serena Ozabrahamyan, Alpsu Olkan, Ece
Erdemoglu, Fulya Aksit, Gokhan Tanisali, Oleksandr M. Yefanov, Anton
Barty, Alexandra Tolstikova, Gihan K. Ketawala, Sabine Botha, E. Han
Dao, Brandon Hayes, Mengning Liang, Matthew H. Seaberg, Mark S. Hunter,
Alex Batyuk, Valerio Mariani, Zhen Su, Frederic Poitevin, Chun Hong
Yoon, Christopher Kupitz, Raymond G. Sierra, Edward Snell, Hasan
DeMirci. Near-Physiological-Temperature Serial Femtosecond X-ray
Crystallography Reveals Novel Conformations of SARS-CoV-2 Main Protease
Active Site for Improved Drug Repurposing. Structure 2020 (accepted)
179. Musa Özil, Halis T. Balaydın, Berna Dogan, Murat Şentürk, Serdar Durdagi*. "Fast and effective synthesis of 5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-one’s aryl Schiff base derivatives, carbonic anhydrase I, II, AChE, BuChE in vitro inhibitory and in silico studies" European Journal of Medicinal Chemistry 2021 (submitted)
178. Yuksel Cetin, Seyma Aydinlik, Tugce Kan, Aysen Gungor, Timucin Avsar, Serdar Durdagi*. "Review on In silico Methods, High-throughput Screening Techniques, and Cell Culture Based In Vitro Assays for SARS-CoV-2" Current Medicinal Chemistry 2021 (accepted)
177. Mehmet Oguz, Berna Dogan, Serdar Durdagi*, Asif Ali Bhatti, Serdar Karakurt, Mustafa Yilmaz. In vitro Cytotoxic Assay and Numerical Investigation of Inclusion Complex of Calix[4,8]arene and Quercetin. New Journal of Chemistry 2020 (accepted)
176. Kader Sahin, Emin Saripinar, Serdar Durdagi*. Determination of Bioactive Pharmacophore Groups in Isatin Derivatives with Combined 4D-QSAR and Target-driven Approaches" SAR and QSAR Environmental Research (accepted)
175. Ozge Ozten, Belma Zengin Kurt, Fatih Sonmez, Berna Dogan, Serdar Durdagi*. "Synthesis, molecular docking and molecular dynamics studies of novel tacrine-carbamate derivatives as potent cholinesterase inhibitors" Bio-organic Chemistry 2021 (accepted)
174. Lalehan Oktay, Ece Erdemoğlu, İlayda Tolu, Yeşim Yumak, Ayşenur Özcan, Elif Acar, Şehriban Büyükkılıç, Alpsu Olkan, Serdar Durdağı*. Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main protease. Turk. J. Biol. 2021 (accepted)
173. Ismail Erol; Ozkan Fidan; Ahmet Yetiman; Enes Kotil; Serdar Durdagi*; Fatih Ortakci. "Role of postbiotics from lactic acid bacteria against SARS-CoV-2" Probiotics and Antimicrobial Proteins 2021 (accepted)
172. Oyku Irem Balli, Serdar Durdagi, Vladimir N. Uversky, Orkid Coskuner-Weber. "Current Challenges and Limitations in the Studies of Glycoproteins: A Computational Chemist’s Perspective" Proteins: Structure, Function, and Bioinformatics 2021 (accepted)
171. Timucin Avsar, Berfu Nur Yigit, Gizem Turan, Deniz Altunsu, Seyma Calis, Bahar Kurt, Turker Kilic, M. Yavuz Ergun, Serdar Durdagi* Melih Acar. "Development of Imidazolone Based Angiotensin II Receptor Type I Inhibitor Small Molecule As A Chemotherapeutic Agent For Cell Cycle Inhibition" All Life 2021 (accepted)
170. Tuğba Güngör, Adem Özleyen, Yakup Berkay Yılmaz, Pinar Siyah, Mehmet Ay, Serdar Durdagi, Tuğba Boyuneğmez Tümer. "New Nimesulide Derivatives with Amide/Sulfonamide Moieties: Selective COX-2 Inhibiton and Antitumor Effects" European Journal of Medicinal Chemistry 2021 (accepted)
169. Kubra Dogan, Ebru Erol, Muge Didem Orhan, Zehra Değirmenci, Tugce Kan, Aysen Gungor, Belkis Yasa, Timucin Avsar, Yuksel Cetin, Serdar Durdagi, Mustafa Guzel. "Instant Determination of the Artemisinin from Various Artemisia annua L. Extracts by LC-ESI-MS/MS and Their in-Silico Modelling & in Vitro Anti-Viral Activity Studies Against SARS-CoV-2" Phytochemical Analysis 2021 (accepted)
168. Ferah Comert Onder, Serdar Durdagi, Nermin Kahraman, Tugce Nur Uslu, Hakan Kandemir, Esen Bellur Atici, Bulent Ozpolat, Mehmet Ay. "Novel inhibitors of Eukaryotic Elongation Factor 2 Kinase: In silico, synthesis, and in vitro studies" Bioorganic Chemistry 2021 (accepted)
167. Kader Sahin, Muge Didem Orhan, Timucin Avsar, Serdar Durdagi*. Hybrid In Silico and TR-FRET-Guided Discovery of Novel BCL-2 Inhibitors. ACS Pharmacology & Translational Science 2021 (accepted)
166. Ferah Comert Onder, Nermin Kahraman, Esen Bellur Atici, Ali Cagir, Hakan Kandemir, Gizem Tatar, Tugba Taskin Tok, Bekir Karliga,
Serdar Durdagi, Mehmet Ay and Bulent Ozpolat. "Target-driven design of a coumarinyl chalcone scaffold based novel EF2 Kinase inhibitor suppresses breast cancer growth in vivo"
ACS Pharmacology & Translational Science 2021
(accepted)
165. Ibrahim Yagiz Albayrak,
Serdar Durdagi, Sule Irem Cagayan, Lukasz Kurgan, Vladimir N. Uversky, Burak Ulver, Havvanur Dervisoglu, Mehmet Haklidir, Orkun Hasekioglu, Orkid Coskuner-Weber. “Structures of MERS-CoV Macro Domain in Aqueous Solution with Dynamics: Impacts of Simulation Techniques and CHARMM36m and AMBER99SB Force Field Parameters”
Proteins: Structure, Function, and Bioinformatics 2021
(accepted)
164. Aida Shahraki, Ali Isbilir, Berna Dogan, Martin Lohse, Serdar Durdagi*, Necla Birgul Iyison. Structural and functional characterization of allatostatin receptor
type-C of Thaumetopoea pityocampa revealed the importance of Q271 residue in G protein-dependent activation pathway. Journal of Chemical Information and Modeling, 2021 (accepted)
163. Saima Ikram, Fawad Ahmad, Jamshaid Ahmad, Serdar Durdagi*. Screening of Small Molecule Libraries Using Combined Text Mining, Ligand- and Target-Driven Based Approaches for Identification of Novel Granzyme H Inhibitors. Journal of Molecular Graphics and Modelling, 2021 (accepted)
162. Bilgesu Onur Sucu; Elif Beyza Koc; Ozgecan Savlug Ipek; Afranur Mirat; Furkan Almas; Melike Aybala Guzel; Berna Dogan; Damla Uludag; Nihal Karakas; Serdar Durdagi, Mustafa Guzel. "Synthesis of Novel Caffeic Acid Phenethyl Ester (CAPE) Derivatives and Their Biological Activity Studies in Glioblastoma Multiforme (GBM) Cancer Cell Lines" Journal of Molecular Graphics and Modelling, 2021 (accepted)
161. Tarek Kanan, Duaa Kanan, Ibrahim Jaffar, Serdar Durdagi*. Transcription Factor NF-κB as Target for SARS-CoV-2 Drug Discovery Efforts Using Inflammation-based QSAR Screening Model. Journal of Molecular Graphics and Modelling 2021 (accepted).
160. Pinar Siyah, Sezer Akgol, Serdar Durdagi, Fatih Kocabas. "Identification of viral OTU-like plasmodium parasite proteases and development of antimalarial DUB inhibitors: An integrated in silico, in vitro, and in vivo study" Biochemical Journal 2020 (accepted)
159. Cetin Bayrak, Gulsah Yildizhan, Namik Kilinc, Serdar Durdagi, Abdullah Menzek. Synthesis and aldose reductase inhibition effects of novel N-benzyl-4-methoxyaniline derivatives. Chemistry and Biodiversity 2021 (accepted)
2020
158. Ahmad J, Ikram S, Hafeez AB, Durdagi S. Physics-driven identification of
clinically approved and investigation drugs against human neutrophil
serine protease 4 (NSP4): A virtual drug repurposing study. J Mol Graph
Model. 2020 Dec;101:107744. doi: 10.1016/j.jmgm.2020.107744
157. Ahmet Burak Sariguney, Lalehan Oktay, Deniz Ekici, Serdar Durdagi. Synthesis, molecular modelling studies and carbonic anhydrase inhibition of indole-based 4-amino-1,2,4-triazole-3-thion derivatives. Bioorganic and Medicinal Chemistry, 2020 (submitted)
156. Serdar Durdagi. An Integrated Computational Approach for the Discovery of Ubiquitin Specific Protease 7 (USP7) Inhibitors as Potential Cancer Therapies. Biophysical Journal 2020, 118(3), 47.
155. Duaa Kanan, Tarek Kanan, Berna Dogan, Muge Didem Orhan, Timucin Avsar, Serdar Durdagi*. An Integrated In Silico Approach and In Vitro Study for the Discovery of Ubiquitin Specific Protease 7 (USP7) Small Molecule Inhibitors as Potential Cancer Therapies. ChemMedChem 2020 (accepted)
153. Serdar Durdagi*, Busecan Aksoydan, Berna Dogan, Kader Sahin, Aida Shahraki, Necla Birgul-Iyison. Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined In Silico and In Vitro Study. Molecular Informatics 2020 (accepted)
149. Yusuf Serhat Is, Busecan Aksoydan, Murat Senturk, Mine Yurtsever, Serdar Durdagi*. Novel MAO-B Inhibitors Using Combined Virtual Screening of Small Molecules Databases and In Vitro Analysis. Journal of Chemical Information and Modeling 2020 (accepted)
148. Necla Birgul Iyison, Merve Gizem Sinmaz, Burcin Duan Sahbaz, Aida Shahraki, Busecan Aksoydan, Serdar Durdagi*. In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus. Journal of Molecular Graphics and Modelling 2020 (accepted).
147. Berna Dogan and Serdar Durdagi*. Drug Re-Positioning Studies for Novel HIV-1 Inhibitors Using Binary QSAR Models and Multi-Target-Driven In Silico Studies. Molecular Informatics 2020 (accepted)
144. Yasemin Unver, Diler Unluer, Sahin Direkel, Serdar Durdagi .Bis Benzothiophene Schiff Bases: Multi-Scale Molecular Modeling, Synthesis And Biological Activity Studies. Turkish Journal of Chemistry 2020 (accepted)
2019
143. Kubra Cavusoglu, Murat Senturk, Serdar Durdagi. Determination of in Vitro and in Silico Effects of Some Uracil Derivatives on Carbonic Anhydrase I Isoenzyme. ACTA Physiologica 2019, 227, 122.
142. Saima Ikram, Jamshaid Ahmad, Irshad-Ur-Rehman, Serdar Durdagi*. Potent Novel Inhibitors Against Hepatitis C Virus NS3 (HCV NS3 GT-3a) Protease Domain. Journal of Molecular Graphics and Modelling 2019 (accepted)
141.
Saima Ikram, Jamshaid Ahmad, Fawad Ahmad, Serdar Durdagi*. Screening of Small Molecule Libraries Using Combined Text Mining, Ligand- and Target-Driven Based Approaches for Identification of Novel Granzyme H Inhibitors. Journal of Molecular Graphics and Modelling 2019 (accepted)
140. Gulsah Aydin, Maide Nur Paksoy, Müge Didem Orhan, Timucin Avsar, Mine Yurtsever, Serdar Durdagi*. Proposing Novel MDM2 Inhibitors: Combined High Throughput Virtual Screening and In Vitro Studies. Chemical Biology &Drug Design 2019 (accepted)
139. Raife Dilek Turan, Esra Albayrak, Pinar Siyah, Lamia Yazgi Alyazici, Batuhan Mert
Kalkan, Galip Servet Aslan, Dogacan Yucel, Merve Aksoz, Emre Can Tuysuz,
Neslihan Meric, Serdar Durdagi, Zafer Gulbas, Fatih Kocabas. Development of Small Molecule MEIS Inhibitors that modulate HSC activity. Scientific Reports 2019 (accepted).
138. Ayse Sahaboglu, Serdar Durdagi, Gulru Kayik, Eberhart Zrenner. PARP inhibitors: The protective ways on retinal degeneration. Investigative Ophthalmology & Visual Science 2019, 60(9), 5177.
137. Kader Sahin, Belma Zengin Kurt, Fatih Sonmez,
Serdar Durdagi*. Novel AChE and BChE Inhibitors Using Combined Virtual Screening, Text mining and
In Vitro Binding Assays.
Journal of Biomolecular Structure and Dynamics 2019 (accepted).
https://pubmed.ncbi.nlm.nih.gov/31462153/
136. Kader Sahin,
Serdar Durdagi*. Identifying the Novel Pyrimidine-Based CDK2 Inhibitors as Anticancer Agents Using Text-Mining and Combined Molecular Modeling Approaches,
Journal of the Turkish Chemical Society Section A: Chemistry, 2020 (accepted)
https://dergipark.org.tr/tr/pub/jotcsa/issue/52506/701243
135. Beril Colak Gunay, Mine Yurtsever, Serdar Durdagi*. n Silico Screening of Protein-Protein Interactions of hERG1
Potassium Ion Channels with Scorpion Toxins. Journal of Molecular Graphics and Modelling 2019 (accepted).
134. Mehmet Oguz; Asif A Bhatti; Berna Dogan; Serdar Karakurt;
Serdar Durdagi. Formation of the Inclusion Complex of Water Soluble Fluorescent
Calix[4]arene and Naringenin: Solubility, Cytotoxic effect and Molecular
Modeling Studies
. Journal of Biomolecular Structure and Dynamics 2019 (accepted)
133. Ferah Comert Onder, Mehmet Ay, Serdar Durdagi, Bulent Ozpolat, isik
Kantarcioglu. New and potent small molecule as EF2K inhibitor: A novel
EF2K inhibitor. Cancer Research 2019 (American Association for Cancer Research)
DOI: 10.1158/1538-7445.SABCS18-4787
132. Saima Ikram, Jamshaid Ahmad,
Serdar
Durdagi* Screening
of FDA approved drugs for finding potential inhibitor for Granzyme B as a
potent drug-repurposing target.
Journal of Molecular Graphics and Modelling 2019 (accepted)
https://pubmed.ncbi.nlm.nih.gov/31786094/
131. Ismail Erol, Bunyemin Cosut and
Serdar Durdagi*. Towards Understanding the Impact of Dimerization Interfaces in Angiotensin II type 1 receptor (AT1R).
Journal of Chemical Information and Modeling 2019 (accepted)
https://pubmed.ncbi.nlm.nih.gov/31429557/
130. Seda Savranoglu Kulabas, Ferah Comert Onder , Yakup Berkay Yılmaz,
Serdar Durdagi, Adem Ozleyen, Mehmet Ay and Tugba Boyunegmez Tumer. Integration of in vitro and in silico Studies for Nitrobenzamide Derivatives as iNOS Inhibitors and Potential Druggable Neuroprotective Agents. Journal of Biomolecular Structure and Dynamics 2019 (accepted)
129. Ayse Sahaboglu, Maria Miranda, Natalia Savytska, Enver Secer, Jessica Feria, Gülru Kayık,
Serdar Durdagi. Drug Repurposing Studies of PARP Inhibitors as a New Therapy for Inherited Retinal Degeneration
Cellular and Molecular Life Sciences 2019 (accepted)
https://link.springer.com/article/10.1007/s00018-019-03283-2
128. Kader Sahin, Serdar Durdagi*. Combined Ligand and Structure-based Virtual Screening Approaches for Identification of Novel AChE Inhibitors. Turkish Journal of Chemistry 2019 (accepted)
127. Serdar Durdagi*, Ismail Erol, Berna Dogan, Taha Berkay Sen. Integration of Text Mining and Binary QSAR Models for Novel Anti-Hypertensive Antagonist Scaffolds. Biophysical Journal 2019, 116, 3, 478.
126. Belma Zengin Kurt, Aydan Dag, Berna Doğan, Serdar Durdagi*,
Andrea Angeli, Alessio Nocentini, Claudiu T. Supuran, Fatih Sonmez. Synthesis, Biological Activity and Multiscale Molecular Modeling Studies of Bis-coumarins as Selective Carbonic Anhydrase IX and XII Inhibitors with Effective Cytotoxicity against Hepatocellular Carcinoma. Bioorganic Chemistry 2019 (in press)
125. Belma Zengin Kurt, Serdar Durdagi*, Gulsen Celebi, Ramin Ekhteiari Salmas, Fatih Sonmez. Synthesis, Anticholinesterase Activity and Molecular Modeling Studies of Novel Carvacrol Substituted Amide Derivatives. Journal of Biomolecular Structure and Dynamics 2019 (in press)
124. Ntountaniotis, Dimitrios; Andreadelis, Ioannis ; Kellici, Tahsin;
Karageorgos, Vlasios; Leonis, Georgios; Christodoulou, Eirini;
Kiriakidi, Sofia; Becker-Baldus, Johanna; Stylos, Evgenios;
Chatziathanasiadou, Maria ; Chatzigiannis, Christos ; Damalas,
Dimitrios;
Durdagi, Serdar; Javornik, Uroš; Valsami, Georgia;
Glaubitz, Clemens; Aksoydan, Busecan; Thomaidis, Nikolaos; Kolocouris,
Antonios; Plavec, Janez; Tzakos, Andreas; Liapakis, George ;
Mavromoustakos, Thomas.
Host-guest interactions between candesartan and
its prodrug candesartan cilexetil in complex with
2-hydroxypropyl-β-cyclodextrin: on the biological potency for
Angiotensin II antagonism. Molecular Pharmaceutics 2019 (in press)
123.
Serdar Durdagi*, Berna Dogan, Ismail Erol, Gulru Kayik, Busecan Aksoydan. Current Satus of Multiscale Simulations on GPCRs
. Current Opinion in Structural Biology 2019. (in press) https://pubmed.ncbi.nlm.nih.gov/31082696/
122. Melis Kuskucu; Volkan Akyildiz; Ágnes Kulmány; Yavuz Ergün; Sevil Zencir; Istvan Zupko; Serdar Durdagi; Mehreen Zaka; Hilmi Orhan; Zeki Topcu. Structural modification of Ellipticine derivatives with alkyl groups of
varying length is influential on their effects on human DNA
topoisomerase II: A Combined Experimental and Computational Study. Medicinal Chemistry Research 2019 (accepted)
2018
121. S. Kiriakidi, A. Kolocouris, G. Liapakis, S. Ikram, S. Durdagi*, T. Mavromoustakos. Effects of cholesterol on GPCR function. Advances in Experimental Medicine and
Biology 2018 (in press)
108.
Serdar Durdagi*, Busecan Aksoydan, Ismail Erol, Isik
Kantarcioglu, Yavuz Ergun, Gulay Bulut, Melih Acar, Timucin Avsar,
George Liapakis, Vlasios Karageorgos, Ramin E. Salmas, Barış Sergi, Sara
Alkhatib, Gizem Turan, Berfu Nur Yigit, Kutay Cantasir, Bahar Kurt, and
Turker Kilic:
Integration of Multi-scale Molecular Modeling Approaches
with Experiments for the in silico Guided Design and Discovery of Novel
hERG-Neutral Antihypertensive Oxazalone and Imidazolone Derivatives and
Analysis of Their Potential Restrictive Effects on Cell Proliferation.
European Journal of Medicinal Chemistry 2018
2017
100. Ramin Ekhteiari Salmas, Mehmet Fuat Gulhan,
Serdar Durdagi, Engin Sahna, Huda I. Abdullah, Zeliha Selamoglu:
Effects of Propolis, Caffeic Acid Phenethyl Ester and Pollen on Renal Injury in Hypertensive Rat: An Experimental and Theoretical Approach.
Cell Biochemistry & Function 2017
99.
Reyhan Aslancan, Busecan Aksoydan, Isik Kantarcioglu, Ismail Erol, Ramin E Salmas,
Serdar Durdagi*:
Investigation of Chemical Interactions of Small Peptides and Vitamin Substances at the Developed Dopamine D2 Receptor Models.
European Psychiatry 2017
95. Ismail Erol, Busecan Aksoydan, Isik Kantarcioglu, Ramin E. Salmas, Serdar Durdagi*: Identification of Novel Serotonin Reuptake Inhibitors Targeting Central and Allosteric Binding Sites: A Virtual Screening and Molecular Dynamics Simulations Study. Journal of Molecular Graphics and Modelling 2017
2016
91. Sergey Shityakov, Ramin Ekhteiari Salmas,
Serdar Durdagi, Ellaine Salvador, Katalin Papai, Maria Yanez-Gascon, Horacio Perez-Sanchez, Istvan Puskas, Norbert Roewer, Carola Forster, Jens-Albert Broscheit:
Characterization, In Vivo
Evaluation and Molecular Modeling of Different Propofol-Cyclodextrin
Complexes to Assess Their Drug Delivery Potential at The Blood-Brain
Barrier Level. Journal of Chemical Information and Modeling (ACS) 2016 (in press)
89. Serdar Durdagi*, Murat Senturk, M Guney, Deniz Ekinci, Busecan Aksoydan, Ismail Erol, Isik Kantarcioglu, Huseyin Cavdar: Design of novel uracil derivatives as inhibitors of carbonic anhydrases I
& II, acetylcholinesterase, butyrylcholinesterase, and glutathione
reductase using in silico, synthesis and in vitro studies. FEBS Journal 2016, 283, 106.
2015
75. Ismail Fidan, Ramin E. Salmas, Murat Senturk, Mehmet Arslan,
Serdar Durdagi, Deniz Ekinci, Cosgun, S:
Carbonic anhydrase inhibitors: design, synthesis, kinetic, docking and molecular dynamics analysis of novel glycine and phenylalanine sulphonamide derivatives.
Bioorganic & Medicinal Chemistry 2015.
74. Tahsin F. Kellici, Dimitrios Ntountaniotis, Eftichia Kritsi, Maria Zervou, Panagiotis Zoumpoulakis, Constantinos Potamitis,
Serdar Durdagi, Ramin Ekhteiari Salmas, Gizem Ergun, Ebru Gokdemir, Maria Halabalaki, Ioannis P. Gerothanassis, George Liapakis, Andreas Tzakos, Thomas Mavromoustakos.
Leveraging NMR and X-ray Data of the Free Ligands to Build Better Drugs Targeting GPCRs: The Case of AT1R.
Current Medicinal Chemistry 2015
.64. Jiqing Guo, Yen May Cheng, James P Lees-Miller, Laura L Perissinotti, Tom W Claydon, Christina M Hull, Samrat Thouta, Daniel E Roach,
Serdar Durdagi, Sergei Y Noskov, Henry J Duff:
NS1643 Interacts around L529 of hERG to Alter Voltage Sensor Movement on the Path to Activation. Biophysical Journal 2015; 108(6):1400-13. DOI:10.1016/j.bpj.2014.12.055
2014
59.
Irina Kufareva; Vsevolod Katritch; Phil Biggin; Minsup Kim;
Kichul
Park; Sang Won Jung; Art E. Cho; Zara A. Sands; Liliana
Ostopovici-Halip; Cristian G. Bologa; Christoffer Norn ; Michal
Brylinski ; Jeffrey Skolnick ; Henrik Keränen ; Bart E. Lenselink ;
Gerard Van Westen ; John P. Overington ; Hugo Gutiérrez De Teráán;
Vignir Isberg ; Kimberley M. Fidom ; Thomas M. Lehto ; David E. Gloriam ;
Anirban Ghosh ; Uddhavesh Sonavane ; Rajendra Joshi ; Jie Xia ; Jui Hua
Hsieh ; Liangren Zhang ; Xiang Simon Wang ; Horst Vogel ; Shuguang Yuan
; X. Feng ; M. Chen ; J. Ambia ; P. Barth ; Cédric Gageat ; Michal
Stepniewski ; Henri Xhaard; Sebastian Kelm ; William R. Pitt ; Jiye Shi
; Adrien Larsen ; Hubert Li ; Jeffrey Wagner ; Supriyo Bhattacharya ;
Nagarajan Vaidehi ; Kazuhiko Kanou ; Vaclav Cvicek ; Soo Kyung Kim ;
Bartosz Trzaskowski ; William A. Goddard ; Ravinder Abrol ; Balaji
Selvam ; Irina G. Tikhonova ; Alberto Cuzzolin ; Davide Sabbadin ;
Antonella Ciancetta ; Stefano Moro ; Thibaud Freyd ; Mari Gabrielsen ;
Kurt Kristiansen ; Ingebrigt Sylte ; Kevin J. Gaffney ; Nicos A. Petasis
; Dorota Latek ; Marek Bajda ; Krzysztof Młynarczyk ; Sławomir Filipek ;
Laura López ; Michael Kuiper ; Thijs Beuming ; Jose Manuel
Perez-Aguilar ; Ray Yu Ruei Wang ; Hahnbeom Park ; Per Greisen ; Yifan
Song ; Frank DiMaio ; David Baker ; Woong Hee Shin; Lim Heo ; Gyu Rie
Lee; Chaok Seok ; Jianyi Yang; Yang Zhang; Marco Ponassi; Camillo
Rosano; Georgy Cheremovskiy ; Sergei Grudinin ; Rajan Chaudhari ; Andrew
J.
Heim ; Zhijun Li ; Qiang Lv ; Martin G. Grigorov ; Xin Hu ; Hongmao Sun ;
Min Shen ; Noel Southall ; Ajit Jadhav ; David Rodríguez ; Anirudh
Ranganathan ; Jens Carlsson ; Rafael Najmanovich ; Serdar Durdagi ;
Claire De March ; Julien Diharce ; Jérôme Golebiowski ; Serge Antonczak ;
Sébastien Fiorucci ; Elizabeth Nguyen ; Jens Meiler ; Aleksandrs
Gutcaits ; Maria Marti-Solano ; Manuel Pastor ; Jana Selent; Raymond C.
Stevens; Ruben Abagyan: Advances in GPCR Modeling evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges. Structure 2014; 22, 1120-1139.
58. Jiqing Guo, Serdar Durdagi, Mohamed Changalov, Laura L Perissinotti, Jason M Hargreaves, Thomas G Back, Sergei Y Noskov, Henry J Duff: Structure Driven Design of Novel Human Ether-A-Go-Go-Related-Gene Channel (hERG1) Activators. PLoS ONE 2014; 9(9):e105553. DOI:10.1371/journal.pone.0105553
57. Süleyman Göksu, Ali Naderi, Yusuf Akbaba, Pınar Kalın, Akın Akıncıoğlu, Ilhami Gülçin, Serdar Durdagi, Ramin Ekhteiari Salmas: Carbonic anhydrase inhibitory properties of novel benzylsulfamides using molecular modeling and experimental studies. Bioorganic Chemistry 2014; 56C:75-82. DOI:10.1016/j.bioorg.2014.07.009
56. Georgios Leonis, Aggelos Avramopoulos, Ramin Ekhteiari Salmas, Serdar Durdagi, Mine Yurtsever, Manthos G Papadopoulos: Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes. Journal of Chemical Information and Modeling 2014; 54(8). DOI:10.1021/ci5002873
55. Serdar Durdagi*, Trevor Randall, Henry J Duff, Adam Chamberlin, Sergei Y Noskov: Rehabilitating
drug-induced long-QT promoters: In-silico design of hERG-neutral
cisapride analogues with retained pharmacological activity. BMC Pharmacology and Toxicology 2014; 15(1):14. DOI:10.1186/2050-6511-15-14
54. Birce Buturak, Serdar Durdagi, Sergei Y Noskov, A Tugba Ozal Ildeniz: Designing
of multi-targeted molecules using combination of molecular screening
and in silico drug cardiotoxicity prediction approaches. Journal of Molecular Graphics & Modelling 2014; 50C:16-34. DOI:10.1016/j.jmgm.2014.02.007
53. Serdar Durdagi, Matthew Patterson, Sergei
Y. Noskov: Development and Validation
Studies of Universal Pharmacophore Models for hERG Channel Openers. Biophysical Journal 2014;
106(2):15a. DOI:10.1016/j.bpj.2013.11.137
52. Süleyman Göksu, Ali Naderi, Yusuf Akbaba,
Pınar Kalın, Akın Akıncıoğlu, İlhami Gülçin, Serdar Durdagi, Ramin E. Salmas: Carbonic Anhydrase Inhibitory Properties of Novel Benzylsulfamides
Using Molecular Modelling and Experimental Studies. Bioorganic Chemistry 2014;
56: 75-82. doi: 10.1016/j.bioorg.2014.07.009
51. Avia Rosenhouse-Dantsker, Sergei
Y. Noskov, Serdar Durdagi, Diomedes E. Logothetis,
Irena Levitan: Identification of Novel
Cholesterol Binding Regions in the Transmembrane Domain of Kir2.1. Biophysical Journal 2014;
106(2):747a. DOI:10.1016/j.bpj.2013.11.4117
2013
50. Maria Zervou, Zoe Cournia, Constantinos
Potamitis, George Patargias, Serdar
Durdagi, Simona Golic Grdadolnik, Thomas Mavromoustakos: Insights into the Molecular Basis of Action
of the AT1 Antagonist Losartan Using a Combined NMR Spectroscopy and
Computational Approach. Biochimica
et Biophysica Acta: Biomembranes 12/2013; 1838(3).
DOI:10.1016/j.bbamem.2013.12.012
49. Eftichia Kritsi, Constantinos Potamitis, Serdar Durdagi, Panagiotis
Zoumpoulakis, Simona Golic Grdadolnik, Thomas Mavromoustakos: Molecular insights into the AT1 antagonism
based on biophysical and in silico studies of telmisartan. Medicinal Chemistry Research 10/2013;
22(10). DOI:10.1007/s00044-012-0464-5
48. Avia Rosenhouse-Dantsker, Sergei Noskov, Serdar Durdagi, Diomedes E Logothetis,
Irena Levitan: Identification of novel
cholesterol-binding regions in Kir2 channels. Journal of Biological Chemistry 2013; DOI:10.1074/jbc.M113.496117
47. Thomas Mavromoustakos, George Agelis,
Serdar Durdagi: AT1 antagonists: a patent
review (2008 - 2012). Expert Opinion on Therapeutic Patents 2013;
DOI:10.1517/13543776.2013.830104
46. Serdar
Durdagi, Gabriele Scozzafava, Daniela Vullo, Hüseyin Sahin, Sevgi Kolayli,
Claudiu T Supuran: Inhibition of
mammalian carbonic anhydrases I-XIV with grayanotoxin III: solution and in
silico studies. Journal of Enzyme
Inhibition and Medicinal Chemistry 2013;
DOI:10.3109/14756366.2013.804072
45. Serdar
Durdagi, Trevor Randal, Henry J. Duff, Sergei Y. Noskov: Rehabilitation Studies for withdrawn Drugs
from the Market: Derivation of Non-hERG1 Channel Blocker Cisapride Analogues
using Multi-Faceted Approaches. Biophysical
Journal 2013; 104(2):266-. DOI:10.1016/j.bpj.2012.11.1495
2012
43. Oktay Talaz, Hüseyin Cavdar, Serdar Durdagi, Hacer Azak, Deniz Ekinci:
Synthesis of
1,4-bis(indolin-1-ylmethyl)benzene derivatives and their structure-activity
relationships for the interaction of human carbonic anhydrase isoforms I and
II. Bioorganic & Medicinal Chemistry
10/2012; DOI:10.1016/j.bmc.2012.09.027
42. Serdar
Durdagi, Sumukh Deshpande, Henry J Duff, Sergei Y Noskov: Modeling of Open, Closed, and
Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the
State-Dependent Drug Binding. Journal
of Chemical Information and Modeling 09/2012; 52(10):2760-74.
DOI:10.1021/ci300353u
41. George Agelis, Amalia Resvani, Serdar Durdagi, Katerina Spyridaki,
Tereza Tůmová, Jiřina Slaninová, Panagiotis Giannopoulos, Demetrios Vlahakos,
George Liapakis, Thomas Mavromoustakos, John Matsoukas: The discovery of new potent non-peptide Angiotensin II AT1 receptor
blockers: A concise synthesis, molecular docking studies and biological
evaluation of N-substituted 5-butylimidazole derivatives. European Journal of Medicinal Chemistry
07/2012; 55:358-74. DOI:10.1016/j.ejmech.2012.07.040
40. Serdar
Durdagi, Daniela Vullo, Peiwen Pan, Niklas Kähkönen, Juha A Määttä, Vesa P
Hytönen, Andrea Scozzafava, Seppo Parkkila, Claudiu T Supuran: Protein-Protein Interactions: Inhibition of
Mammalian Carbonic Anhydrases I-XV by the Murine Inhibitor of Carbonic
Anhydrase and Other Members of the Transferrin Family. Journal of Medicinal Chemistry 05/2012; 55(11):5529-35.
DOI:10.1021/jm3004587
39. Serdar
Durdagi, Jiqing Guo, James P Lees-Miller, Sergei Y Noskov, Henry J Duff: Structure-Guided Topographic Mapping and
Mutagenesis to Elucidate Binding Sites for the Human Ether-a-Go-Go-Related Gene
1 Potassium Channel (KCNH2) Activator NS1643. Journal of Pharmacology and Experimental Therapeutics 05/2012;
342(2):441-52. DOI:10.1124/jpet.111.189159
38. Deniz Ekinci, Hüseyin Cavdar, Serdar Durdagi, Oktay Talaz, Murat
Sentürk, Claudiu T Supuran: Structure-activity
relationships for the interaction of 5,10-dihydroindeno[1,2-b] indole
derivatives with human and bovine carbonic anhydrase isoforms I, II, III, IV
and VI. European Journal of
Medicinal Chemistry 03/2012; 49:68-73. DOI:10.1016/j.ejmech.2011.12.022
37. G. Agelis, A. Resvani, S. Durdagi, T. Tumova, J. Slaninov, P. Giannopoulos, K. Spyridaki,
G. Liapakis, D. Vlahakos, T. Mavromoustakos, J. Matsoukas: A Concise Synthesis, Docking Studies and Biological Evaluation of
N-substituted 5-Butylimidazole Analogues as Potent Angiotensin II Receptor
Blockers. Journal of Peptide Science
01/2012; 18:S116-S116.
36. Serdar
Durdagi, Sumukh Deshpande, Henry Duff, Sergei Noskov: Development of Atomistic Models for Closed, Open and Open-Inactivated
States of hERG1 Channel using Rosetta Protein Modeling Suite and Molecular
Dynamics Simulations. Biophysical
Journal 01/2012; 102(3):679-. DOI:10.1016/j.bpj.2011.11.3693
2011
34. Haralambos Tzoupis, Georgios Leonis, Serdar Durdagi, Varnavas Mouchlis,
Thomas Mavromoustakos, Manthos G Papadopoulos: Binding of novel fullerene inhibitors to HIV-1 protease: insight
through molecular dynamics and molecular mechanics Poisson-Boltzmann surface
area calculations. Journal of
Computer-Aided Molecular Design 10/2011; 25(10):959-76.
DOI:10.1007/s10822-011-9475-4
33. Reşit Çakmak, Serdar Durdagi, Deniz Ekinci, Murat Sentürk, Giray Topal: Design, synthesis and biological evaluation
of novel nitroaromatic compounds as potent glutathione reductase inhibitors.
Bioorganic & Medicinal Chemistry Letters
09/2011; 21(18):5398-402. DOI:10.1016/j.bmcl.2011.07.002
32. Halis Türker Balaydin, Serdar Durdagi, Deniz Ekinci, Murat Sentürk, Süleyman Göksu,
Abdullah Menzek: Inhibition of human
carbonic anhydrase isozymes I, II and VI with a series of bisphenol, methoxy
and bromophenol compounds. Journal
of Enzyme Inhibition and Medicinal Chemistry 08/2011; 27(4):467-75.
DOI:10.3109/14756366.2011.596836
31. Catherine Koukoulitsa, Serdar Durdagi, Eleni Siapi, Carolina Villalonga-Barber, Xanthippi
Alexi, Barry R Steele, Maria Micha-Screttas, Michael N Alexis, Anna
Tsantili-Kakoulidou, Thomas Mavromoustakos: Comparison
of thermal effects of stilbenoid analogs in lipid bilayers using differential
scanning calorimetry and molecular dynamics: correlation of thermal effects and
topographical position with antioxidant activity. Eur. Biophysics Journal 07/2011; 40(7):865-75.
DOI:10.1007/s00249-011-0705-4
30. S
Durdagi*, C Zhao, J E Cuervo, S Y Noskov: Atomistic models for free energy evaluation of drug binding to membrane
proteins. Current Medicinal
Chemistry 06/2011; 18(17):2601-11. DOI:10.2174/092986711795933641
29. T Mavromoustakos, S Durdagi, C Koukoulitsa, M Simcic, M G Papadopoulos, M Hodoscek, S
Golic Grdadolnik: Strategies in the
rational drug design. Current
Medicinal Chemistry 06/2011; 18(17):2517-30. DOI:10.2174/092986711795933731
28. Serdar
Durdagi, Sergei Y Noskov: Mechanism
of K+/Na+ selectivity in potassium channels from the perspective of the
non-selective bacterial channel NaK.
Channels (Austin, Tex.) 05/2011; 5(3):198-200. DOI:10.4161/chan.5.3.15873
27. Thomas Mavromoustakos, Petros
Chatzigeorgiou, Catherine Koukoulitsa, Serdar
Durdagi: Partial Interdigitation of
Lipid Bilayers. International
Journal of Quantum Chemistry 05/2011; 111(6):1172 - 1183.
DOI:10.1002/qua.22610
26. Serdar
Durdagi*, Henry J Duff, Sergei Yu Noskov: Combined Receptor and Ligand-Based Approach to the Universal
Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore
Domain. Journal of Chemical
Information and Modeling 02/2011; 51(2):463-74. DOI:10.1021/ci100409y
25. Serdar
Durdagi, Murat Şentürk, Deniz Ekinci, Halis Türker Balaydın, Süleyman
Göksu, Ö İrfan Küfrevioğlu, Alessio Innocenti, Andrea Scozzafava, Claudiu T
Supuran: Kinetic and docking studies of
phenol-based inhibitors of carbonic anhydrase isoforms I, II, IX and XII
evidence a new binding mode within the enzyme active site. Bioorganic & Medicinal Chemistry 02/2011;
19(4):1381-9. DOI:10.1016/j.bmc.2011.01.016
2010
24. S.
Durdagi, S. Y. Noskov: Consistency of
constructed hERG1 pore domain and pharmacophore models: A 3D-QSAR, molecular
docking, and pharmacophore modeling study. Biochemistry and Cell Biology 04/2010
22. Julia Subbotina, Vladimir Yarov-Yarovoy,
James Lees-Miller, Serdar Durdagi, Jiqing Guo, Henry J Duff, Sergei Yu Noskov: Structural refinement of the hERG1 pore and
voltage-sensing domains with ROSETTA-membrane and molecular dynamics
simulations. Proteins: Structure Function and Bioinformatics 11/2010;
78(14):2922-34. DOI:10.1002/prot.22815
19. Alessio Innocenti, Serdar Durdagi, Nadjmeh Doostdar, T Amanda Strom, Andrew R Barron,
Claudiu T Supuran: Nanoscale enzyme
inhibitors: Fullerenes inhibit carbonic anhydrase by occluding the active site
entrance. Bioorganic & Medicinal
Chemistry 03/2010; 18(8):2822-8. DOI:10.1016/j.bmc.2010.03.026
2009
18. George Agelis, Panagiota Roumelioti, Amalia
Resvani, Serdar Durdagi, Maria-Eleni
Androutsou, Konstantinos Kelaidonis, Demetrios Vlahakos, Thomas M.
Mavromoustakos, John Matsoukas: An
efficient synthesis of a rationally designed 1, 5 disubstituted imidazole AT(1) Angiotensin II
Receptor Antagonist: Reorientation Of Imidazole Pharmacophore Groups in
Losartan Reserves High Receptor Affinity And Confirms Docking Studies Journal Of Computer-Aided
Molecular Design 01/2010; 24, 749-758. DOI: 10.1007/s10822-010-9371-3
17. C Fotakis, S Gega, E Siapi, C Potamitis, K
Viras, P Moutevelis-Minakakis, C G Kokotos, S Durdagi, S Golic Grdadolnik, B Sartori, M Rappolt, T
Mavromoustakos: Interactions at the
bilayer interface and receptor site induced by the novel synthetic
pyrrolidinone analog MMK3. Biochimica
et Biophysica Acta 11/2009; 1798(3):422-32.
DOI:10.1016/j.bbamem.2009.11.009 12. Constantinos Potamitis, Maria Zervou, Vassilis
Katsiaras, Panagiotis Zoumpoulakis, Serdar
Durdagi, Manthos G Papadopoulos, Joseph M Hayes, Simona Golic Grdadolnik,
Ioanna Kyrikou, Dimitris Argyropoulos, Georgia Vatougia, Thomas Mavromoustakos:
Antihypertensive drug valsartan in
solution and at the AT1 receptor: conformational analysis, dynamic NMR
spectroscopy, in silico docking, and molecular dynamics simulations. Journal of Chemical Information and
Modeling 04/2009; 49(3):726-39. DOI:10.1021/ci800427s
2008
11. Serdar
Durdagi*, Thomas Mavromoustakos, Nikos Chronakis, Manthos G Papadopoulos: Computational design of novel fullerene
analogues as potential HIV-1 PR inhibitors: Analysis of the binding
interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR,
molecular docking and molecular dynamics simulations. Bioorganic & Medicinal Chemistry 01/2009; 16(23):9957-74.
DOI:10.1016/j.bmc.2008.10.039
2008
08. T. Mavromoustakos, C. Petrou, E. Kokkalou,
V. Roussis, V. Christofi, G. Efthimiou, C. Potamitis, S. Durdagi, S.
Mavromoustakos: Ficus sycomorus sap: a
psoralene source with potential for the treatment of psoriasis. Planta Medica 2008; 74(9):1006-1006.
DOI:10.1055/s-0028-1084264
2007
04. S.
Durdagi, C. Koukoulitsa, A. Kapou, T. Kourouli, T. Andreou, S. P. Nikas, V.
R. Nahmias, D. P. Papahatjis, M. G. Papadopoulos, T. Mavromoustakos: Testing the 3D QSAR/ComFA-CoMSIA results of
flexible bioactive compounds with molecular docking studies. Drugs of the Future 01/2007; 32:79-79.
03. T. Mavromoustakos, M. Zervou, P.
Zoumpoulakis, C. Potamitis, V. Katsiaras, A. Politi, E. Mantzourani, S. Durdagi, C. Koukoulitsa: Putative bioactive conformers of small
molecules: A concerted approach using NMR spectroscopy and computational
chemistry. Drugs of the Future
01/2007; 32:33-33.
2006
2005
* Corresponding Author
