Abdulilah Ece

Abdulilah Ece
Biruni University · Computer-Aided Drug Design Center

PhD

About

37
Publications
7,336
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631
Citations
Citations since 2017
26 Research Items
588 Citations
2017201820192020202120222023050100150
2017201820192020202120222023050100150
2017201820192020202120222023050100150
2017201820192020202120222023050100150
Introduction
Abdulilah Ece is an associated professor of chemistry, currently works at Computer-Aided Drug Design Center, Biruni University. He serves as associate editor of BMC Chemistr - Part of Springer Nature. Abdulilah does research in Computer-Aided Drug Design, Medicinal Chemistry, Organic Chemistry and Chemo-informatics.

Publications

Publications (37)
Article
In an attempt to identify potent antitumor agents for the fight against non-small cell lung cancer, new thiazolyl hydrazones (2a-n) were synthesized and examined for their in vitro cytotoxic effects on A549 human lung adenocarcinoma and L929 mouse embryonic fibroblast cells by means of the MTT assay. Furthermore, the effects of the most potent anti...
Article
Full-text available
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 investigated both experimentally and computationally. The conversion of aphin-switch does not yield single isomer but a mixture of these. Al...
Article
In this study, four novel urea-thiourea hybrids bearing 1,4-naphthoquinone moiety were synthesized by the reaction of 2,3-diaminonaphthalene-1,4-dione and various isothiocyanate derivatives in 75-88% yield, and their molecular structures were characterized by using ¹H/¹³C NMR, FT-IR and HRMS techniques. Urea-thiourea hybrids have been known for the...
Article
The research in selective monoamine oxidases (MAO-A and MAO-B) inhibitors has been increased due to their therapeutic value for neurodegenerative diseases. In this study, 4-((2-(aryl)-4-oxoquinazolin-3(4H)-yl)amino)benzenesulfonamides were synthesized and their MAOs inhibition potentials were investigated applying in vitro fluorometric technique. T...
Article
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 solution. The synthesis was proved by the analyses involving FT-IR and SEM-EDX. The beads were then used as the natural adso...
Article
In this study, a series of bis– and tetrakis–1,2,3–triazole derivatives were synthesized using copper-catalyzed azide-alkyne cycloaddition (CuAAC) click chemistry in 73–95% yield. The bis– and tetrakis–1,2,3–triazoles exhibited significant DNA cleavage activity while the tetrakis–1,2,3–triazole analog 6g completely degraded the plasmid DNA. Molecul...
Article
In this study, new bis-1,2,3-triazole derivatives, N,N′-(1,3-phenylene)bis(2-(4-R-1H-1,2,3-triazol-1-yl)acetamide), were synthesized by copper-catalyzed azide-alkyne cycloaddition click chemistry in 84–96 % yield. A wide range bioactivity screening was performed to determine DNA cleavage, antioxidant, antibacterial and antifungal activities. All of...
Article
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) inhibitors are based on sulfonamide groups, but inhibiting all CA isoforms nonspecifically, thereby causing undesired side effe...
Article
The purpose of this study was to synthesize imidazo[2,1-b]thiazole derivatives, characterize them with spectroscopical techniques and investigate for cytotoxic and apoptotic effects on glioma C6 cancer cell line. The in vitro anticancer activities were also investigated against focal adhesion kinase. Most of the compounds, particularly the derivati...
Article
In this research, rational design, synthesis, carbonic anhydrase (CA) inhibitory effects, and cytotoxicities of the 4-(3-(2-arylidenehydrazine-1-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-1-yl)benzenesulfonamides 1-20 were reported. Compound 18 (Ki= 7.0 nM) was approximately 127 times more selective cancer-associated hCA IX inhibitor over hCA I, while...
Article
Full-text available
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 effective inhibition profiles with KI values in the range of 5.13–16.9 nM for hCA I and of 11.77–67.39 nM against hCA II, respectiv...
Article
Full-text available
Protein kinase Iα (PKGIα) is a pivotal cyclic guanosine monophosphate (cGMP) signalling protein. Major steps related to the structural plasticity of PKGIα have been inferred but the structural aspects of the auto-inhibition and multidomain tertiary organization of human PKGIα in active and inactive form are not clear. Here we combine computational...
Article
The need of circumventing life-threatening cardiovascular disorders (CVDs) and pulmonary hypertension (PHT) worldwide prompts researchers to develop effective therapeutic agents. The crucial role of cyclic nucleotide phosphodiesterase-5 (PDE5A) and cyclic nucleotide phosphodiesterase-3 (PDE3A) in cardiovascular signaling makes them potential drug t...
Article
Full-text available
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 indane dimers (6‐10) to investigate the impact of changes in substitution and stereochemistry at the C‐1 and C‐2 positions of the...
Article
Inhibition of carbonic anhydrases (CAs, EC 4.2.1.1) has clinical importance for the treatment of several diseases. They participate in crucial regulatory mechanisms for balancing intracellular and extracellular pH of the cells. Among CA isoforms, selective inhibition of hCA IX has been linked to decreasing of cell growth for both primary tumors and...
Article
Alzheimer's disease is a progressive neurodegenerative disorder and as the exact cause of the disease remains unknown, it still has no cure to date. Due to the fact that, until recently, there has been no crystal structure of human AChE in complex with drugs, researchers have had to use mainly Torpedo californica homologues which were later reporte...
Article
Full-text available
Background This 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 molecular docking were also studied to find out a potential target and enlighten the inhibition mechanism. Results As a first s...
Article
Background: Pseudomonas aeruginosa is an opportunistic pathogen that causes chronic infections in immunocompromised patients. The inhibition of Quorum Sensing (QS) system has been recognized as an attractive strategy for the treatment of P. aeruginosa infections. In the present study, a series of novel 2-methyl-3-[4-(substituedaminosulfonyl)phenyl]...
Article
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 Staphylococcus aureus and Bacillus subtilis and antifungal activity against Candida albicans. Most of the synthesized compounds...
Article
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 ¹H and ¹³C NMR spectroscopic and X-ray diffraction analysis techniques. Experimental and theoretical studies were carried out on two tautomeric structure...
Article
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 highly needed to develop more potent drugs. Within this framework, several indole derivatives were designed and reported in the lit...
Article
In the present study, 4-[5-aryl-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl] benzenesulfonamides were synthesized and inhibition effects on AChE, hCA I and hCA II were evaluated. Ki values of the compounds towards hCA I were in the range of 24.2±4.6-49.8±12.8 nM while they were in the range of 37.3±9.0-65.3±16.7 nM towards hCA II. Ki values of th...
Article
Full-text available
Drug carrier, poly(maleic anhydride-co-vinyl acetate) (MAVA or poly[MA-co-VA]) copolymer, was traditionally synthesized by free radical chain polymerization reaction, in methyl ethyl ketone (MEK) organic media at 80 °C, using benzoyl peroxide (BPO) as the radicalic initiator. The purified copolymer was then modified with a chemotherapeutic agent, d...
Article
Full-text available
The aim of this study was to synthesize imidazo[2,1-b][1,3,4]thiadiazole derivatives, characterize them with various spectroscopic methods and investigate their antifungal activities. 2-Αmino-1,3,4-thiadiazole derivatives 2a, b were synthesized by reacting nitrile compounds 1a, b with thiosemicarbazide (yields 75 and 88%). We then synthesized imida...
Article
Full-text available
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 regarding the mechanism of those inhibitors restricts the progress in this field. It has also been reported that without a...
Article
Abstract 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 AChE activity (1 μg). This work was focused on its electronic properties analysed using commercially available progra...
Article
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 been developed for cyclin A/CDK2 from its known inhibitors. The most reliable quantitative HypoGen model (Hypo1) consists of two hydrogen...
Article
Full-text available
Electrochemical behavior of aliskiren (ALS) was studied via experimental electrochemical methods and theoretical calculations performed at B3LYP/6-31+G (d)//AM1. Cyclic voltammetry studies were carried out based on the adsorption-controlled reversible reduction at ca. -1.5 V on hanging mercury drop electrode (HMDE) and irreversible electrochemical...
Article
The electrochemical behavior of metoprolol (MTP) was studied via experimental and computational approaches. Theoretical calculations were performed at the B3LYP/6-31+G(d)//AM1 level whereas experimental studies were carried out on a hanging mercury drop electrode (HMDE) and glassy carbon electrode (GCE). According to the computational results, both...
Article
Electrochemical behavior of zofenopril (ZOF) was studied via experimental electrochemical methods and theoretical calculations performed at B3LYP/6-31+G(d)//AM1 level. Optimum conditions for quantitative determination were investigated by several electrochemical methods such as cyclic voltammetry, square-wave voltammetry and bulk electrolysis. Elec...
Article
Cyclin-dependent kinases have essential role in the regulation of the cell division cycle. The structure-activity relationship of 4-cyclohexylmethoxypyrimidines, inhibitors of CDK2 as antitumor agents was explored. Since some of the studied 4-cyclohexylmethoxypyrimidines were reported to be among the most potent and selective CDK2 inhibitors report...
Article
Reaction of atomic carbon with isomeric cresols generates methyltropones and xylenols. Methyltropone to xylenol ratio was found to be highest for m-cresol and lowest for p-cresol. Stability of singlet carbenes produced after insertion of atomic carbon into C-H bonds of cresols plays an important role in the observed ratios.
Article
Reaction of atomic carbon with isomeric cresols generates methyltropones and xylenols. Methyltropone to xylenol ratio was found to be highest for m-cresol and lowest for p-cresol. Stability of singlet carbenes produced after insertion of atomic carbon into C-H bonds of cresols plays an important role in the observed ratios.
Article
This study focuses on the application of the carbon arc-generated molybdenum- and tungsten-based catalyst systems, MoCl5C and WCl6C, to effect ring-opening metathesis polymerization (ROMP) of bicyclo[2.2.1]hept-2-ene (norbornene). The results are compared with those previously obtained by the electrochemically generated MoCl5ēAlCH2Cl2 and WCl6ēAlCH...
Article
We describe a new route for the synthesis of tungsten-based carbenes generated by the reaction of WCl6 with atomic carbon in a carbon arc reactor. The active species formed under these conditions, [W] = CCl2, was found to catalyze olefin metathesis reactions of 1-octene, 2-octene and 1-heptene. We also evaluated the mechanism of formation of [W] =...

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The purpose of this study was to synthesize imidazo[2,1-b]thiazole derivatives, characterize them with spectroscopical techniques and investigate for cytotoxic and apoptotic effects on glioma C6 cancer cell line. The in vitro anticancer activities were also investigated against focal adhesion kinase. Most of the compounds, particularly the derivatives carrying 3-oxo-1-tiya-4-azaspiro[4.5]decane moiety, exhibited higher or comparable activities in comparison with the reference drug, cisplatin. Compounds with methyl, propyl, phenyl moieties at the eighth and second position of the spirothiazolidinone ring showed high FAK inhibitory activities. In addition, molecular docking studies shed light on the binding modes of the synthesized compounds. The critical interactions with amino acid residues located in the active site were revealed. The results obtained from both biological assay data and computational results might provide insight into developing new inhibitors against focal adhesion kinase.