Browsing by Author "Ece, Abdulilah"
Now showing items 1-20 of 36
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2.Computer-aided drug design symposium and workshop abstract book
Ece, Abdulilah; Sheridan, Helen (Biruni Üniversitesi, 2022)The focus of the symposium is to bring together academia and industry with an interest in the validation of novel biomolecule targets to treat disease with an unmet clinical need and in applying computational technologies ... -
Bioactive indanes: insight into the bioactivity of indane dimers related to the lead anti-inflammatory molecule PH46A
Chan, Kit; Frankish, Neil; Zhang, Tao; Ece, Abdulilah; Cannon, Aoife; O’Sullivan, Jacintha; Sheridan, Helen (Royal Pharmaceutical Society, 16.04.2020)Objectives PH46A (1) demonstrates significant anti-inflammatory activity in phenotypic models but its mechanism and site of action have been elusive. Current study focused on the bioactivity of PH46 (2) and related novel ... -
Comprehensive study on potent and selective carbonic anhydrase inhibitors: Synthesis, bioactivities and molecular modelling studies of 4-(3-(2-arylidenehydrazine-1-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-1-yl) benzenesulfonamides
Yamalı, Cem; Sakagami, Hiroshi; Uesawa, Yoshihiro; Kurosaki, Kota; Satoh, Keitaro; Masuda, Yoshiko; Yokose, Satoshi; Ece, Abdulilah; Bua, Silvia; Angeli, Andrea; Supuran, Claudiu T.; Gül, Halise İnci (Elsevier, 2021)Abstract In this research, rational design, synthesis, carbonic anhydrases (CAs) inhibitory effects, and cytotoxicities of the 4-(3-(2-arylidenehydrazine-1-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-1-yl)benzenesulfonamides ... -
A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone
Ece, Abdulilah; Pejin, Boris (Taylor & Francis Ltd, 2015)Acetylcholinesterase (AChE) inhibitors are yet the best drugs currently available for the management of Alzheimer's disease. The recent phytochemical investigation has led to the isolation of a new depsidone 1 with moderate ... -
Computer-aided drug design
Ece, Abdulilah (BMC, 2023)Abstract Computer-Aided Drug Design tools are now an indispensable part of drug discovery that have made key contributions to the development of drugs. In this editorial, I briefly provide an overview of CADD emphasizing ... -
Design, synthesis and molecular modelling studies of some pyrazole derivatives as carbonic anhydrase inhibitors
Dizdaroğlu, Yazgı; Albay, Canan; Arslan, Tayfun; Ece, Abdulilah; Türkoğlu, Emir A.; Efe, Asiye; Şentürk, Murat; Supuran, Claudiu T.; Ekinci, Deniz (Taylor & Francis, 04.12.2019)In this study, newly synthesised compounds 6, 8, 10 and other compounds (1–5, 7 and 9) and their inhibitory properties against the human isoforms hCA I and hCA II were reported for the first time. Compounds 1–10 showed ... -
Design, synthesis, and evaluation of a new series of hydrazones as small-molecule akt inhibitors for NSCLC therapy
Erdönmez, Burak; Altıntop, Mehlika Dilek; Çiftçi, Gülşen Akalın; Özdemir, Ahmet; Ece, Abdulilah (American Chemical Society, 2023)Abstract In an endeavor to identify small molecules for the managementofnon-small-cell lung carcinoma, 10 new hydrazone derivatives (3a-j) were synthesized. MTT test was conducted to examinetheir cytotoxic activities ... -
Design, synthesis, characterization, in vitro and in silico evaluation of novel imidazo[2,1-b][1,3,4]thiadiazoles as highly potent acetylcholinesterase and non-classical carbonic anhydrase inhibitors
Aşkın, Sercan; Tahtacı, Hakan; Türkeş, Cüneyt; Demir, Yeliz; Ece, Abdulilah; Akalın-Çiftçi, Gülşen; Beydemir, Şükrü (Elsevier, 08.2021)Imidazole and thiadiazole derivatives display an extensive application in pharmaceutical chemistry, and they have been investigated as bioactive molecules for medicinal chemistry purposes. Classical carbonic anhydrase (CA) ... -
Design, synthesis, SAR and molecular modeling studies of novel imidazo [2,1-b][1,3,4] thiadiazole derivatives as highly potent antimicrobial agents
Tahtacı, Hakan; Karacık, Hatice; Ece, Abdulilah; Er, Mustafa; Şeker, Mine Gül (WILEY, 2018)In this study, a novel series of phenyl substituted imidazo[2,1-b][1,3,4]thiadiazole derivatives were synthesized, characterized and explored for antibacterial activity against Gram-negative Escherichia coli, Gram-positive ... -
The discovery of potential cyclin A/CDK2 inhibitors: a combination of 3D QSAR pharmacophore modeling, virtual screening, and molecular docking studies
Ece, Abdulilah; Sevin, Fatma (SpringerLink, 2013)Abstract Cyclin-dependent kinases are a family of enzymes that regulates the cell cycle process. They have been found to be novel targets for potential anti-cancer drugs. In the present study, a 3D pharmacophore model has ... -
E-pharmacophore based virtual screening for identification of dual specific PDE5A and PDE3A inhibitors as potential leads against cardiovascular diseases
Maryam, Arooma; Khalid, Rana Rehan; Siddiqi, Abdul Rauf; Ece, Abdulilah (Informa UK Limited, 17.04.2020)The need of circumventing life-threatening cardiovascular disorders (CVDs) and pulmonary hypertension (PHT) worldwide prompts researchers to develop effective therapeutic agents. Crucial role of cyclic nucleotide ... -
E-pharmacophore mapping combined with virtual screening and molecular docking to identify potent and selective inhibitors of P90 Ribosomal S6 Kinase (RSK)
Ece, Abdulilah (Turkish Pharmacists Association, 2016)The P90 ribosomal S6 kinases (RSK) are a family of serine/threonine protein kinases and are shown to be involved in cancer cell proliferation. The lack of highly selective inhibitors and also the lack of structural information ... -
The effects of morin and methotrexate on pentose phosphatepathway enzymes and GR/GST/TrxR enzyme activities:An in vivo and in silico study
Çağlayan, Cüneyt; Temel, Yusuf; Türkeş, Cüneyt; Ayna, Adnan; Ece, Abdulilah; Beydemir, Şükrü (Wiley, 2023)AbstractIn this study, the mechanisms by which the enzymes glucose‐6‐phosphatedehydrogenase (G6PD), 6‐phosphogluconate dehydrogenase (6PGD), glutathi-one reductase (GR), glutathione‐S‐transferase (GST), and thioredoxin ... -
Epichlorohydrin and tripolyphosphate-crosslinked chitosan–kaolin composite for auramine o dye removal from aqueous solutions: experimental study and DFT calculations
Şenol, Zeynep Mine; Çetinkaya, Serap; Yenidünya, Ali Fazıl; Başoğlu-Ünal, Faika; Ece, Abdulilah (Elsevier, 28.02.2022)Chitosan (Ch, a natural polymer) and kaolin (K, a natural mineral) composite (Ch-K) was produced with the help of two crosslinkers, epichlorohydrin and tripolyphosphate, and then moulded into uniform beads in tripolyphosphate ... -
Experimental and theoretical studies on tautomeric structures of a newly synthesized 2,2'(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene)) diphenol
Karakurt, Tuncay; Çukurovalı, Alaaddin; Subaşı, Nuriye Tuna; Onaran, Abdurrahman; Ece, Abdulilah; Eker, Sıtkı; Kanı, İbrahim (Elsevier Science Bv., 2018)In the present study, a single crystal of a Schiff base, 2,2'(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene)) diphenol, was synthesized. The structure of the synthesized crystal was confirmed by H-1 and C-13 NMR ... -
Exploring the structural basis of conformational heterogeneity and autoinhibition of human cGMP-specific protein kinase Ia through computational modelling and molecular dynamics simulations
Maryam, Arooma; Khalid, Rana Rehan; Vedithi, Sundeep Chaitanya; Ece, Abdulilah; Çınaroğlu, Süleyman Selim; Siddiqi, Abdul Rauf; Blundell, Tom L. (Elsevier, 2020)Protein kinase Ia (PKGIa) is a pivotal cyclic guanosine monophosphate (cGMP) signalling protein. Major steps related to the structural plasticity of PKGIa have been inferred but the structural aspects of the auto-inhibition ... -
Identification of selective inhibitors for phosphodiesterase 5A using e-pharmacophore modelling and large-scale virtual screening-based structure guided drug discovery approaches
Maryam, Arooma; Siddiqi, Abdul Rauf; Vedithic, Sundeep Chaitanya; Ece, Abdulilah; Khalid, Rana Rehan (Taylor & Francis, 2023)ABSTRACT The inhibition of Phosphodiesterase 5A (PDEA5) has the potential to modulate pulmonary arterialhypertension and cardiovascular diseases. Exploring the cross-reactivity of clinically available PDE5Atherapeutics ... -
In vitro antibacterial and antifungal activity and computational evaluation of novel indole derivatives containing 4-substituted piperazine moieties
Altuntaş, Tunca Gül; Yılmaz, Nilüfer; Ece, Abdulilah; Altanlar, Nurten; Ölgen, Süreyya (Bentham Science Publ Ltd, 2018)Background: Lack of specificity and occurence of resistance to current antibacterial and antifungal agents are major shortcomings for the treatment of microbial diseases. Finding novel antimicrobial agents is therefore ... -
Indane based molecular motors: UV-switching increases number of isomers
Shendrikov, Valeriy P.; Alekseeva, Anna S.; Kot, Erik F.; Mineev, Konstantin S.; Tretiakova, Daria S.; Ece, Abdulilah; Boldyrev, Ivan A. (Multidisciplinary Digital Publishing Institute (MDPI), 2022)Abstract: We describe azophenylindane based molecular motors (aphin-switches) which have two different rotamers of trans-configuration and four different rotamers of cis-configuration. The behaviors of these motors were ... -
An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study
Er, Mustafa; Abounakhla, Abdulati Miftah; Tahtacı, Hakan; Bawah, Ali Hasin; Çınaroğlu, Süleyman Selim; Onaran, Abdurrahman; Ece, Abdulilah (Springeropen, 2018)BackgroundThis study aims to synthesise and characterise novel compounds containing 2-amino-1,3,4-thiadiazole and their acyl derivatives and to investigate antifungal activities. Similarity search, molecular dynamics and ...
