Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Institution
-
- TÜBİTAK (26)
- Chapman University (2)
- Louisiana State University (2)
- Michigan Technological University (2)
- University of Windsor (2)
-
- Boise State University (1)
- East Tennessee State University (1)
- Karbala International Journal of Modern Science (1)
- Loyola University Chicago (1)
- Marquette University (1)
- Tennessee State University (1)
- The Texas Medical Center Library (1)
- University of Nebraska - Lincoln (1)
- University of Texas Rio Grande Valley (1)
- University of Texas at Arlington (1)
- Zayed University (1)
- Publication Year
- Publication
-
- Turkish Journal of Chemistry (26)
- Biology, Chemistry, and Environmental Sciences Faculty Articles and Research (2)
- Chemistry and Biochemistry Publications (2)
- LSU Doctoral Dissertations (2)
- Michigan Tech Publications, Part 2 (2)
-
- All Works (1)
- Chemistry & Biochemistry Dissertations (1)
- Chemistry Faculty Publications and Presentations (1)
- Chemistry Faculty Research and Publications (1)
- Chemistry Student Research (1)
- Chemistry and Biochemistry Faculty Publications and Presentations (1)
- Chemistry: Faculty Publications and Other Works (1)
- Department of Chemistry: Dissertations, Theses, and Student Research (1)
- Dissertations & Theses (Open Access) (1)
- Electronic Theses and Dissertations (1)
- Karbala International Journal of Modern Science (1)
- Publication Type
Articles 1 - 30 of 45
Full-Text Articles in Physical Sciences and Mathematics
Synthesis And Characterization Of New Hexahydroquinoline Derivatives, Evaluation Of Their Cytotoxicity, Intracellular Ros Production And Inhibitory Effects On Inflammatory Mediators, Ezgi̇ Pehli̇vanlar, Deni̇z Arca Çakir, Sonia Sanajou, Hülya Tezel Yalçin, Terken Baydar, Pinar Erkekoğlu, Hani̇fe Avci, Rahi̇me Şi̇mşek
Synthesis And Characterization Of New Hexahydroquinoline Derivatives, Evaluation Of Their Cytotoxicity, Intracellular Ros Production And Inhibitory Effects On Inflammatory Mediators, Ezgi̇ Pehli̇vanlar, Deni̇z Arca Çakir, Sonia Sanajou, Hülya Tezel Yalçin, Terken Baydar, Pinar Erkekoğlu, Hani̇fe Avci, Rahi̇me Şi̇mşek
Turkish Journal of Chemistry
Inflammation is a response to injury and infection in the organism. It can be categorized as acute and chronic inflammation. Chronic inflammation is the underlying cause of many diseases such as Alzheimer's, diabetes, rheumatoid arthritis, atherosclerosis and cardiovascular diseases. Recent studies have proven the anti-inflammatory properties of 1,4-dihydropyridines (1,4-DHPs) and its derivatives, which have many biological properties including calcium channel blockers. The structures of the synthesized compounds were elucidated by IR, 1H-NMR, 13C-NMR and HRMS methods. The cytotoxic properties of the compounds were determined by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method in 3T3 cell line. Among the 15 compounds, the three compounds …
Spectroscopic Characterization, Dft Calculations, In Vitro Pharmacological Potentials, And Molecular Docking Studies Of N, N, O-Schiff Base And Its Trivalent Metal Complexes, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton
Spectroscopic Characterization, Dft Calculations, In Vitro Pharmacological Potentials, And Molecular Docking Studies Of N, N, O-Schiff Base And Its Trivalent Metal Complexes, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton
Michigan Tech Publications, Part 2
In this study, trivalent metal complexes of the category: [M(L)(H2O)nCly] obtained from the interaction of metal3+ ion salts with organic N, N, O-Schiff base (HL) (where: HL = 4-{(Z)-((2-{(E)-((2-hydroxyphenyl)methylidene)amino}ethyl)imino)methyl}-2-methoxyphenol; n, y = 1 or 2 and M = Ti(III), Fe(III), Ru(III), Cr(III) and Al(III)) were synthesized and characterized viz molar conductance, FT-IR, and UV–Vis spectroscopies, elemental analyses, thermal analyses (TGA and DTA), and UV–Vis spectroscopy, theoretical calculations. A distorted octahedral structure around the metal ions was proposed based on the obtained experimental and calculated data. Thermal examination of the complexes signposts the step-by-step disintegration to give the final decomposition product …
Cadmium Oxide Nanoparticles From New Organometallic Cd(Ii)-Schiff Base Complex And In Vitro Biological Potentials: Dual S. Aureus And E. Coli Dna Gyrase Inhibition By The Precursors Via In Silico Binding Modes’ Study, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Mercy O. Bamigboye, Olajumoke Oluade, Juliana B. Adetunji, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton
Cadmium Oxide Nanoparticles From New Organometallic Cd(Ii)-Schiff Base Complex And In Vitro Biological Potentials: Dual S. Aureus And E. Coli Dna Gyrase Inhibition By The Precursors Via In Silico Binding Modes’ Study, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Mercy O. Bamigboye, Olajumoke Oluade, Juliana B. Adetunji, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton
Michigan Tech Publications, Part 2
At the nanoscale level, several biological processes take place, owing to the potential that engineered nanomaterials might interrelate with bio-molecules and cellular procedures. This study aimed to synthesize cadmium oxide nanoparticles via a one-step calcination process of tetradentate Schiff base-Cd(II) complex at different temperature ranges. The as-synthesized compounds were carried out via a viz UV–visible, elemental analysis, 1H NMR, molar conductivity, transmission electron microscopy (TEM), FT-IR spectroscopy, and X-ray diffraction (PXRD). The band gap energy and average particle sizes of the CdO particles are respectively (2.69 eV, 3.54 eV), 26.88 nm for CdO@250, and (3.20 eV, 3.57 eV), 25.67 nm …
Machine Learning Model And Molecular Docking For Screening Medicinal Plants As Hiv-1 Reverse Transcriptase Inhibitors, Muthia Rahayu Iresha, Firdayani Firdayani, Agam Wira Sani, Nihayatul Karimah, Shelvi Listiana, Irfansyah Yudhi Tanasa, Arief Sartono, Ayu Masyita
Machine Learning Model And Molecular Docking For Screening Medicinal Plants As Hiv-1 Reverse Transcriptase Inhibitors, Muthia Rahayu Iresha, Firdayani Firdayani, Agam Wira Sani, Nihayatul Karimah, Shelvi Listiana, Irfansyah Yudhi Tanasa, Arief Sartono, Ayu Masyita
Karbala International Journal of Modern Science
The human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) plays a significant role in viral replication and is one of the targets for anti-HIV. However, a mutation in viral strains rapidly developed the resistance of the com-pounds to the protein, reducing the effectiveness of the inhibitors. This work seeks to utilize machine learning-based quantitative structure-activity relationship (QSAR) analysis in combination with molecular docking simulations to forecast the presence of active compounds derived from medicinal plants. Specifically, the objective is to identify com-pounds that have the potential to operate as inhibitors of HIV-1 reverse transcriptase (RT), encompassing both wild-type and …
De Novo Drug Design Using Transformer-Based Machine Translation And Reinforcement Learning Of An Adaptive Monte Carlo Tree Search, Dony Ang, Cyril Rakovski, Hagop S. Atamian
De Novo Drug Design Using Transformer-Based Machine Translation And Reinforcement Learning Of An Adaptive Monte Carlo Tree Search, Dony Ang, Cyril Rakovski, Hagop S. Atamian
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
The discovery of novel therapeutic compounds through de novo drug design represents a critical challenge in the field of pharmaceutical research. Traditional drug discovery approaches are often resource intensive and time consuming, leading researchers to explore innovative methods that harness the power of deep learning and reinforcement learning techniques. Here, we introduce a novel drug design approach called drugAI that leverages the Encoder–Decoder Transformer architecture in tandem with Reinforcement Learning via a Monte Carlo Tree Search (RL-MCTS) to expedite the process of drug discovery while ensuring the production of valid small molecules with drug-like characteristics and strong binding affinities towards …
Bromination And Conversion Of Tetrahydro-1h-Indene To Bisoxirane With A New Approach: Synthesis, Structural Characterization By Spectroscopic And Theoretical Methods, And Biological Analysis Supported By Dft And Docking, Raşi̇t Fi̇kret Yilmaz, Sultan Erkan, Sali̇h Ökten, Ahmet Tutar, Ertan Şahi̇n
Bromination And Conversion Of Tetrahydro-1h-Indene To Bisoxirane With A New Approach: Synthesis, Structural Characterization By Spectroscopic And Theoretical Methods, And Biological Analysis Supported By Dft And Docking, Raşi̇t Fi̇kret Yilmaz, Sultan Erkan, Sali̇h Ökten, Ahmet Tutar, Ertan Şahi̇n
Turkish Journal of Chemistry
In this study, a new method for synthesizing diepoxides is proposed. Tetrahydroindene 1 was brominated with NBS in the presence of LiClO4 and acetic acid, resulting in the formation of dibromodiacetate derivatives 2 and 3. Treatment of compounds 2 and 3 with NaOH in methanol produced a mixture of diepoxides 4 and 5. Additionally, direct bromination of tetrahydro-1H-indene yielded tetrabromo octahydroindene isomers 6 and 7. The structures of the compounds were characterized using spectroscopic techniques such as 1H NMR, 13C NMR, APT, COSY, and XRD. The new method provides an easy and selective route to access epoxides for the synthesis …
Mapping Roles Of Active Site Residues In The Acceptor Site Of The Pa3944 Gcn5-Related N-Acetyltransferase Enzyme, Cillian Variot, Daniel Capule, Xhulio Arolli, Jackson Baumgartner, Cory T. Reidl, Charles Houseman, Miguel Ballicora, Daniel P. Becker Ph.D., Misty L. Kuhn
Mapping Roles Of Active Site Residues In The Acceptor Site Of The Pa3944 Gcn5-Related N-Acetyltransferase Enzyme, Cillian Variot, Daniel Capule, Xhulio Arolli, Jackson Baumgartner, Cory T. Reidl, Charles Houseman, Miguel Ballicora, Daniel P. Becker Ph.D., Misty L. Kuhn
Chemistry: Faculty Publications and Other Works
An increased understanding of how the acceptor site in Gcn5-related N-acetyltransferase (GNAT) enzymes recognizes various substrates provides important clues for GNAT functional annotation and their use as chemical tools. In this study, we explored how the PA3944 enzyme from Pseudomonas aeruginosa recognizes three different acceptor substrates, including aspartame, NANMO, and polymyxin B, and identified acceptor residues that are critical for substrate specificity. To achieve this, we performed a series of molecular docking simulations and tested methods to identify acceptor substrate binding modes that are catalytically relevant. We found that traditional selection of best docking poses by lowest S scores …
Design, Synthesis, And Enzyme Inhibition Evaluation Of Some Novel Mono- And Di-O-Ss-D-Glycopyranosyl Chalcone Analogues With Molecular Docking Studies, Gonca Çeli̇k, Gi̇zem Tatar Yilmaz, Hüseyi̇n Şahi̇n, Burak Barut, Nuretti̇n Yayli
Design, Synthesis, And Enzyme Inhibition Evaluation Of Some Novel Mono- And Di-O-Ss-D-Glycopyranosyl Chalcone Analogues With Molecular Docking Studies, Gonca Çeli̇k, Gi̇zem Tatar Yilmaz, Hüseyi̇n Şahi̇n, Burak Barut, Nuretti̇n Yayli
Turkish Journal of Chemistry
In this study, some novel mono- and di-O-β-D-glycopyranosyl chalcone analogs were designed, synthesized, and characterized. The chalcone derivatives were synthesized with good yields by base-catalyzed Claisen-Schmidt condensation in EtOH solution. Then these chalcones were reacted with TAGBr (2,3,4,6-tetra-O-acetyl-μ-D-glucopyranosylbromide) in dry acetone under the anhydrous condition at 0-5 °C. Deacylated was carried out by the Zemplen's method with NaOCH3 in dry methanol results in substituted chalcone-O-glycosides (mono- and di-O-β-D-glycopyranosyl chalcone analogs). The chemical structures of all synthesized compounds were elucidated based on IR, NMR spectral data, and mass spectrometry. Further, the compounds (7a-c, 8a-c, 12a-c, 16a-c, and 17a-c) …
Synthesis, Molecular Simulation Studies, In Vitro Biological Assessment Of 2-Substituted Benzoxazole Derivatives As Promising Antimicrobial Agents, Gajanan S. Shanbhan, Amit Bhargava, Giridhar Pal Singh, Shrinivas D. Joshi, Narendra Chundawat
Synthesis, Molecular Simulation Studies, In Vitro Biological Assessment Of 2-Substituted Benzoxazole Derivatives As Promising Antimicrobial Agents, Gajanan S. Shanbhan, Amit Bhargava, Giridhar Pal Singh, Shrinivas D. Joshi, Narendra Chundawat
Turkish Journal of Chemistry
The 2-substituted benzoxazole derivatives are known to exhibit a wide spectrum of biological potential. Two series of novel benzoxazole derivatives containing 2-phenyl and 2-N-phenyl groups were synthesized, by following the green chemistry approach. All the newly synthesized derivatives were screened against gram-positive bacteria (Streptococcus pyogenes, Staphylococcus aureus), gram-negative bacteria (Pseudomonas aeruginosa, Escherichia coli) and the fungus (Aspergillus clavatus and Candida albicans). Most of these compounds have demonstrated potent antibacterial activities, especially against E. coli at 25 μg/mL, along with moderate antifungal activity. Among these, two compounds, 21 and 18, showed interesting antibacterial profile. Molecular …
New Pyrimidine-N-Ss-D-Glucosides: Synthesis, Biological Evaluation, And Molecular Docking Investigations, Nuran Kahri̇man, Kivanç Peker, Vi̇ldan Serdaroğlu, Ali̇ Aydin, Burçi̇n Türkmenoğlu, Asu Usta, Nuretti̇n Yayli
New Pyrimidine-N-Ss-D-Glucosides: Synthesis, Biological Evaluation, And Molecular Docking Investigations, Nuran Kahri̇man, Kivanç Peker, Vi̇ldan Serdaroğlu, Ali̇ Aydin, Burçi̇n Türkmenoğlu, Asu Usta, Nuretti̇n Yayli
Turkish Journal of Chemistry
In this study, syntheses of new pyrimidine-coupled N-ß-glucosides and tetra-O-acetyl derivatives were carried out. All glycoconjugates were investigated in comparison with known chemotherapeutic agents in terms of their antimicrobial and anticancer functions and DNA/protein binding affinities. Spectral data showed that all glycoside derivatives were obtained by diastereoselectivity as ß-anomers. Both tested groups exhibited strong antiproliferative activity (2.29?66.84 ?g/mL), but some of them had sufficiently ideal % cytotoxicity values (10.01%?16.78%). And also all synthetic compounds exhibited remarkable antibacterial activity against human pathogenic bacteria. Binding of these compounds to CT-DNA resulted in significant changes in spectral properties, consistent with groove binding. Molecular …
Ligand-Based Virtual Screening And Molecular Docking Of Benzimidazoles As Potential Inhibitors Of Triosephosphate Isomerase Identified New Trypanocidal Agents, Lenci K. Vazquez-Jimenez, Alfredo Juarez-Saldivar, Rogelio Gomez-Escobedo, Timoteo Delgado-Maldonado, Domingo Mendez-Alvarez, Isidro Palos, Debasish Bandyopadhyay, Carlos Gaona-Lopez, Eyra Ortiz-Perez, Benjamin Nogueda-Torres, Esther Ramirez-Moreno, Gildardo Rivera
Ligand-Based Virtual Screening And Molecular Docking Of Benzimidazoles As Potential Inhibitors Of Triosephosphate Isomerase Identified New Trypanocidal Agents, Lenci K. Vazquez-Jimenez, Alfredo Juarez-Saldivar, Rogelio Gomez-Escobedo, Timoteo Delgado-Maldonado, Domingo Mendez-Alvarez, Isidro Palos, Debasish Bandyopadhyay, Carlos Gaona-Lopez, Eyra Ortiz-Perez, Benjamin Nogueda-Torres, Esther Ramirez-Moreno, Gildardo Rivera
Chemistry Faculty Publications and Presentations
Trypanosoma cruzi (T. cruzi) is a parasite that affects humans and other mammals. T. cruzi depends on glycolysis as a source of adenosine triphosphate (ATP) supply, and triosephosphate isomerase (TIM) plays a key role in this metabolic pathway. This enzyme is an attractive target for the design of new trypanocidal drugs. In this study, a ligand-based virtual screening (LBVS) from the ZINC15 database using benzimidazole as a scaffold was accomplished. Later, a molecular docking on the interface of T. cruzi TIM (TcTIM) was performed and the compounds were grouped by interaction profiles. Subsequently, a selection of compounds was made based …
Synthetic Studies On Oxidative Dearomatization Reactions And Applications In Synthesis Of The Kb343 Core Structure, And Investigation Of Bioactive Thiazolidines, Marian Awadalla
Chemistry & Biochemistry Dissertations
Natural products have inspired researchers over the years due to their complexity and biological activity. Organic chemists have made great efforts to investigate new unambiguous methodologies toward the synthesis of these complex structures. Moreover, the synergy between total chemical synthesis and medicinal applications to evaluate the biological activity of the isolated compounds significantly raised the desire for discovery of novel synthetic approaches. The research described in this dissertation focuses on oxidative dearomatization reactions as a key reaction to construct natural products. The three specific aims are as follows: Aim 1: investigation of the applications of oxidative dearomatization reactions for different …
Synthesis Of Benzoyl Hydrazones Having 4-Hydroxy-3,5-Dimethoxy Phenyl Ring, Theirbiological Activities, And Molecular Modeling Studies On Enzyme Inhibition Activities, Bedri̇ye Seda Kurşun Aktar, Yusuf Sicak, Gi̇zem Tatar, Emi̇ne Elçi̇n Emre
Synthesis Of Benzoyl Hydrazones Having 4-Hydroxy-3,5-Dimethoxy Phenyl Ring, Theirbiological Activities, And Molecular Modeling Studies On Enzyme Inhibition Activities, Bedri̇ye Seda Kurşun Aktar, Yusuf Sicak, Gi̇zem Tatar, Emi̇ne Elçi̇n Emre
Turkish Journal of Chemistry
Hydrazone compounds have high capacity in terms of antioxidant activity and enzyme inhibition activities such as anticholinesterase, tyrosinase, and urease. In this study, benzoyl hydrazones compounds (7a-7m) were synthesized starting from 3,5-dimethoxy-4-hydroxybenzaldehyde. Antioxidant activity of the synthesized compounds was evaluated. In the β-carotene-linoleic acid and ABTS cation radical scavenging activities, compounds 7j, 7e, and 7m stood out as the most active compounds, respectively. In the anticholinesterase enzyme inhibition activity results, compound 7f exhibited the best activity against AChE and BChE enzymes in the synthesis series. In addition, molecular docking analysis was performed to understand the inhibition mechanism of the synthesized …
Comprehensive Evaluation Of Reseda Lutea L. (Wild Mignonette) And 7 Isolated Flavonol Glycosides: Determination Of Antioxidant Activity, Anti-Alzheimer, Antidiabetic And Cytotoxic Effects With In Vitro And In Silico Methods, Hati̇ce Kiziltaş
Turkish Journal of Chemistry
In this study, anticholinergic, antidiabetic, antioxidant and cytotoxic activities of Reseda lutea L. (R. lutea) were determined. Ethanol extracts of R. lutea (EERL) and water extract of R. lutea (WERL) were prepared for biochemical analysis. The antioxidant capacities of EERL and WERL were evaluated with 6 different methods. In addition, acetylcholinesterase (AChE), α-amylase and α-glycosidase enzyme inhibition by EERL were measured. According to the results, EERL exhibited high inhibition effects against α-amylase, α-glycosidase and AChE enzymes. The IC50 values of EERL against AChE (2.21 μg/mL), α-glycosidase (1.38 μg/mL), and α-amylase (0.11 μg/mL) were determined. Also, high cytotoxic effect of EERL …
Determination Of Essential Oil And Biological Activities Of Hypericum Ternatum Poulter And H. Scabrum L. Species Collected From Different Localities: Is H. Scabrum An Alternative To Multifunctional Species St John's Wort (H. Perforatum)?, Mehmet Akdeni̇z, İsmai̇l Yener, Sevgi̇ İrtegün Kandemi̇r, Şafak Özhan Kocakaya, Mehmet Firat, Serkan Yi̇ği̇tkan, Nesri̇n Haşi̇mi̇ Besen, Abdulselam Ertaş, Ufuk Kolak
Determination Of Essential Oil And Biological Activities Of Hypericum Ternatum Poulter And H. Scabrum L. Species Collected From Different Localities: Is H. Scabrum An Alternative To Multifunctional Species St John's Wort (H. Perforatum)?, Mehmet Akdeni̇z, İsmai̇l Yener, Sevgi̇ İrtegün Kandemi̇r, Şafak Özhan Kocakaya, Mehmet Firat, Serkan Yi̇ği̇tkan, Nesri̇n Haşi̇mi̇ Besen, Abdulselam Ertaş, Ufuk Kolak
Turkish Journal of Chemistry
The importance of Hypericum L. species, being used in traditional medicine, in the scientific world is increasing day by day. Hypericum species are plants that have been used in the treatment of many diseases for a long time and have healing properties. In the current study, the essential oil compositions of Hypericum scabrum L. and H. ternatum Poulter collected from different localities in Turkey were determined by GC-MS/FID. In addition, their antioxidant, cytotoxic, and antimicrobial activities with their enzyme inhibitory potentials (cholinesterase, urease, tyrosinase, elastase, and collagenase) were investigated. Also, in vitro and in silico studies of the major components …
Synthesis Of Polydentate, Multi Metal Ion Sensing, Unsymmetrical Schiff Bases With Complimented Antifungal Activity, Saranya Dhasarathan, Selvaraj Shunmugaperumal, P. Kamatchi Selvaraj
Synthesis Of Polydentate, Multi Metal Ion Sensing, Unsymmetrical Schiff Bases With Complimented Antifungal Activity, Saranya Dhasarathan, Selvaraj Shunmugaperumal, P. Kamatchi Selvaraj
Turkish Journal of Chemistry
Polydentate, unsymmetrical, and multi metal ion sensing Schiff bases comprised of ferrocenecarboxaldehyde attached azomethine group at one side and aromatic aldehyde linked imine on the other side have been synthesized. Cumulative addition of different metal salts solution to receptors solution, changes the electronic spectra contrarily and for the addition of Cu2+ ions, generation of MLCT charge transfer band responsible for the coordination of metal ion with a receptor is observed. Electrochemical data (ΔEp) arrived from the cyclic voltammograms suggest a quasi-reversible process. The modest concentration of metal ions required for effective sensing by the sensory material is calculated from the …
Synthesis, Antioxidant Activity, Molecular Docking And Adme Studies Of Novel Pyrrolebenzimidazolederivatives, Fi̇kri̇ye Zengi̇n Karadayi, Rahman Başaran, Mehmet Murat Kişla, Bi̇nay Eke, Zeynep Alagöz
Synthesis, Antioxidant Activity, Molecular Docking And Adme Studies Of Novel Pyrrolebenzimidazolederivatives, Fi̇kri̇ye Zengi̇n Karadayi, Rahman Başaran, Mehmet Murat Kişla, Bi̇nay Eke, Zeynep Alagöz
Turkish Journal of Chemistry
Several 5-(alkylsulfonyl)-1-substituted-2-(1H-pyrrol-2-yl)-1H-benzo[d]imidazole derivatives were synthesized and their antioxidant activities were investigated using lipid peroxidation (LPO) and 7-ethoxyresorufin O-deethylase (EROD) assays. Docking analysis with Human NAD[P]H-Quinone oxidoreductase 1 (NQO1) was also performed to gather thorough information about these compounds that have antioxidant activities. Moreover, their molecular descriptors and ADME properties were calculated using the SwissADME online program. As a result, most of our compounds possessed better affinity and created ample interactions with NQO1. The most potent compound 5j had LP inhibition value of 3.73 nmol/mg/min. Other compounds exhibited moderate activity on LP levels comparing to standard butylated hydroxy toluene (BHT). However, …
Synthesis, Molecular Modeling, And Biological Evaluation Of Novel Imatinib Derivatives Asanticancer Agents, Fulya Günay, Sevcan Balta, Yuk Yin Ng, Özlem Ulucan Açan, Zühal Turgut, Ömer Tahi̇r Günkara
Synthesis, Molecular Modeling, And Biological Evaluation Of Novel Imatinib Derivatives Asanticancer Agents, Fulya Günay, Sevcan Balta, Yuk Yin Ng, Özlem Ulucan Açan, Zühal Turgut, Ömer Tahi̇r Günkara
Turkish Journal of Chemistry
Different derivatives of imatinib were synthesized by a 3-step reaction method. The structures of the new compounds were characterized by spectroscopic methods. For quantitative evaluation of the biological activity of the compounds, MTT assays were performed, where four BCR-ABL negative leukemic cell lines (Jurkat, Reh, Nalm-6 and Molt-4), one BCR-ABL positive cell line (K562), and one non-leukemic cell line (Hek293T) were incubated with various concentrations of the derivatives. Although imatinib was specifically designed for the BCR-ABL protein, our results showed that it was also effective on BCR-ABL negative cell lines except for Reh cell line. Compound 9 showed lowest IC50 …
Novel Mannich Bases With Strong Carbonic Anhydrases And Acetylcholinesterase Inhibition Effects: 3-(Aminomethyl)-6-{3-[4-(Trifluoromethyl)Phenyl]Acryloyl}-2(3h)- Benzoxazolones, Si̇nan Bi̇lgi̇ner, Bariş Anil, Mehmet Koca, Yeli̇z Demi̇r, İlhami̇ Gülçi̇n
Novel Mannich Bases With Strong Carbonic Anhydrases And Acetylcholinesterase Inhibition Effects: 3-(Aminomethyl)-6-{3-[4-(Trifluoromethyl)Phenyl]Acryloyl}-2(3h)- Benzoxazolones, Si̇nan Bi̇lgi̇ner, Bariş Anil, Mehmet Koca, Yeli̇z Demi̇r, İlhami̇ Gülçi̇n
Turkish Journal of Chemistry
In this study, a new series of Mannich bases, 3-(aminomethyl)-6-{3-[4-(trifluoromethyl)phenyl]acryloyl}-2(3H)- benzoxazolones (1a-g), were synthesized by the Mannich reaction. Inhibitory effects of the newly synthesized compounds towards carbonic anhydrases (CAs) and acetylcholinesterase (AChE) enzymes were evaluated to find out new potential drug candidate compounds. According to the inhibitory activity results, Ki values of the compounds 1 and 1a-g were in the range of 12.3 ± 1.2 to 154.0 ± 9.3 nM against hCA I, and they were in the range of 8.6 ± 1.9 to 41.0 ± 5.5 nM against hCA II. Ki values of acetazolamide (AZA) that was used as …
Integrated 3d-Qsar, Molecular Docking, And Molecular Dynamics Simulation Studies On 1,2,3-Triazole Based Derivatives For Designing New Acetylcholinesterase Inhibitors, Khalil El Khatabi, Ilham Aanouz, Reda El-Mernissi, Atul Kumar Singh, Mohammed Aziz Ajana, Tahar Lakhlifi, Shashank Kumar, Mohammed Bouachrine
Integrated 3d-Qsar, Molecular Docking, And Molecular Dynamics Simulation Studies On 1,2,3-Triazole Based Derivatives For Designing New Acetylcholinesterase Inhibitors, Khalil El Khatabi, Ilham Aanouz, Reda El-Mernissi, Atul Kumar Singh, Mohammed Aziz Ajana, Tahar Lakhlifi, Shashank Kumar, Mohammed Bouachrine
Turkish Journal of Chemistry
Alzheimer's disease (AD) is a multifactorial and polygenic disease. It is the most prevalent reason for dementia in the aging population. A dataset of twenty-six 1,2,3-triazole-based derivatives previously synthetized and evaluated for acetylcholinesterase inhibitory activity were subjected to the three-dimensional quantitative structure-activity relationship (3D-QSAR) study. Good predictability was achieved for comparative molecular field analysis (CoMFA) (Q2 = 0.604, R2 = 0.863, rext2 = 0.701) and comparative molecular similarity indices analysis (CoMSIA) (Q2 = 0.606, R2 = 0.854, rext2 = 0.647). The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of …
Comparison Of Clinically Approved Molecules On Sars-Cov-2 Drug Target Proteins: A Molecular Docking Study, Hasan Çubuk, Mehmet Özbi̇l
Comparison Of Clinically Approved Molecules On Sars-Cov-2 Drug Target Proteins: A Molecular Docking Study, Hasan Çubuk, Mehmet Özbi̇l
Turkish Journal of Chemistry
The new type of coronavirus, SARS-CoV-2 has affected more than 22.6 million people worldwide. Since the first day the virus was spotted in Wuhan, China, numerous drug design studies have been conducted all over the globe. Most of these studies target the receptor-binding domain of spike protein of SARS-CoV-2, which is known to bind to the human ACE2 receptor and SARS-CoV-2 main protease, vital for the virus' replication. However, there might be a third target, human furin protease, which cleaves the virus' S1-S2 domains playing an active role in its entry into the host cell. In this study, we docked …
Evaluation Of Quercetin As A Potential Β-Lactamase Ctx-M-15 Inhibitor Via The Molecular Docking, Dynamics Simulations, And Mmgbsa, Emrah Sariyer, Ayşegül Saral
Evaluation Of Quercetin As A Potential Β-Lactamase Ctx-M-15 Inhibitor Via The Molecular Docking, Dynamics Simulations, And Mmgbsa, Emrah Sariyer, Ayşegül Saral
Turkish Journal of Chemistry
Antimicrobial resistance (AMR) threatens millions of people around the world and has been declared a global risk by the World Economic Forum. One of the important AMR mechanisms in Enterobacteriaceae is the production of extended-spectrum β-lactamases. The most common ESBL, CTX-M β-lactamases, is spread to the world by CTX-M-15 and CTX-M-14. Sulbactam, clavu-lanic acid, and tazobactam are first-generation β-lactamase inhibitors and avibactam is a new non-β-lactam β-lactamase inhibitor. We studied that avibactam, sulbactam, clavulanic acid, tazobactam, and quercetin natural flavonoids were docked to target protein CTX-M-15. Subsequently, the complexes were simulated using the molecular dynamics simulations method during 100 ns …
An In Silico Approach To Enzymatic Synthesis Of Fucooligosaccharides Using Α-L-Fucosidase From Thermotoga Maritima, Emmanuel Pérez-Escalante, Luis Guillermo González-Olivares, Araceli Castañeda-Ovando, Alma Elizabeth Cruz-Guerrero, John F. Trant, Wendolyne López-Orozco, Luis Humberto Mendoza-Huizar, Sergio Alatorre-Santamaría
An In Silico Approach To Enzymatic Synthesis Of Fucooligosaccharides Using Α-L-Fucosidase From Thermotoga Maritima, Emmanuel Pérez-Escalante, Luis Guillermo González-Olivares, Araceli Castañeda-Ovando, Alma Elizabeth Cruz-Guerrero, John F. Trant, Wendolyne López-Orozco, Luis Humberto Mendoza-Huizar, Sergio Alatorre-Santamaría
Chemistry and Biochemistry Publications
Abstract: Fucooligosaccharides comprise the primary group of human milk oligosaccharides. Due to their beneficial properties, a series of synthetic methods have been proposed to obtain them. Enzy- matic methods show great promise, and α-L-fucosidase from Thermotoga maritima has emerged as a powerful catalyst for their production. Nonetheless, the enzyme’s limited substrate scope has de- layed its wider application. The present work aims to compare the relative reactivity of fucose, pNP-fucose, and ethyl-fucose, while also exploring the molecular interactions of these fucosyl-donors with the enzyme through a combination DFT and docking analysis. The HOMO-LUMO band gaps range from −7.14571 to −4.24429 …
Computational And Pharmacological Evaluation Of Carveol For Antidiabetic Potential, Muhammad Shabir Ahmed, Arif Ullah Khan, Lina Tariq Al Kury, Fawad Ali Shah
Computational And Pharmacological Evaluation Of Carveol For Antidiabetic Potential, Muhammad Shabir Ahmed, Arif Ullah Khan, Lina Tariq Al Kury, Fawad Ali Shah
All Works
© Copyright © 2020 Ahmed, Khan, Kury and Shah. Background: Carveol is a natural drug product present in the essential oils of orange peel, dill, and caraway seeds. The seed oil of Carum Carvi has been reported to be antioxidant, anti-inflammatory, anti-hyperlipidemic, antidiabetic, and hepatoprotective. Methods: The antidiabetic potential of carveol was investigated by employing in-vitro, in-vivo, and in-silico approaches. Moreover, alpha-amylase inhibitory assay and an alloxan-induced diabetes model were used for in-vitro and in-vivo analysis, respectively. Results: Carveol showed its maximum energy values (≥ -7 Kcal/mol) against sodium-glucose co-transporter, aldose reductase, and sucrose-isomaltase intestinal, whereas it exhibited intermediate energy …
In Silico Investigation Of First-Pass Effect On Selected Small Molecule Excipients And Structural Dynamics Of P-Glycoprotein, Toluwase Hezekiah Fatoki, Omodele Ibraheem, Oladoja A. Awofisayo, Abiodun Samuel Oyedele, Olapade Samuel Akinlolu
In Silico Investigation Of First-Pass Effect On Selected Small Molecule Excipients And Structural Dynamics Of P-Glycoprotein, Toluwase Hezekiah Fatoki, Omodele Ibraheem, Oladoja A. Awofisayo, Abiodun Samuel Oyedele, Olapade Samuel Akinlolu
Chemistry Student Research
In this study, the interaction of selected pharmaceutical excipients on the function of P-glycoprotein (P-gp) and activity of 6 cytochrome P450 (CYP) isoforms were computationally investigated. At binding free energy cut-off value of −5.0 kcal/mol, the result showed possible modulatory or inhibitory effect by cethyl alcohol on CPY3A4 and P-gp; cetyltrimethyl-ammonium bromide (CTAB) on CYP1A2 and P-gp; dibutyl sebacate on CYP2C9, CYP2E1, and P-gp; sodium caprylate on CYP1A2 and CYP3A4; while most of the tested excipients have good interaction with the cytochromes and P-gp. The predicted pharmacokinetics provided possible inhibitors of the CYPs and P-gp and suggested that aspartame and …
Combined Ligand And Structure-Based Virtual Screening Approaches For Identification Of Novel Ache Inhibitors, Kader Şahi̇n, Serdar Durdaği
Combined Ligand And Structure-Based Virtual Screening Approaches For Identification Of Novel Ache Inhibitors, Kader Şahi̇n, Serdar Durdaği
Turkish Journal of Chemistry
The excessive activity of acetylcholinesterase enzyme (AChE) causes different neuronal problems, especially dementia and neuronal cell deaths. Food and Drug Administration (FDA) approved drugs donepezil, rivastigmine, tacrine and galantamine are AChE inhibitors and in the treatment of Alzheimer's disease (AD) these drugs are currently prescribed. However, these inhibitors have various adverse side effects. Therefore, there is a great need for the novel selective AChE inhibitors with fewer adverse side effects for the effective treatment. In this study, combined ligand-based and structure-based virtual screening approaches were used to identify new hit compounds from small molecules library of National Cancer Institute (NCI) …
Evaluation Of Carbonic Anhydrase And Paraoxonase Inhibition Activities And Molecular Docking Studies Of Highly Water-Soluble Sulfonated Phthalocyanines, Emre Güzel, Fati̇h Sönmez, Sultan Erkan, Kübra Çikrikci, Adem Ergün, Nahi̇t Gençer, Oktay Arslan, Makbule Koçak
Evaluation Of Carbonic Anhydrase And Paraoxonase Inhibition Activities And Molecular Docking Studies Of Highly Water-Soluble Sulfonated Phthalocyanines, Emre Güzel, Fati̇h Sönmez, Sultan Erkan, Kübra Çikrikci, Adem Ergün, Nahi̇t Gençer, Oktay Arslan, Makbule Koçak
Turkish Journal of Chemistry
The investigation of carbonic anhydrase and paraoxonase enzyme inhibition properties of water-soluble zinc and gallium phthalocyanine complexes (1 and 2) are reported for the first time. The binding of p-sulfonylphenoxy moieties to the phthalocyanine structure favors excellent solubilities in water, as well as providing an inhibition effect on carbonic anhydrase (CA) I and II isoenzymes and paraoxonase (PON1) enzyme. According to biological activity results, both complexes inhibited hCA I, hCA II, and PON1. Whereas 1 and 2 showed moderate hCA I and hCA II (off-target cytosolic isoforms) inhibitory activity (Ki values of 26.09 μM and 43.11 μM for hCA I …
Bis Benzothiophene Schiff Bases: Synthesis And In Silico-Guided Biological Activity Studies, Yasemi̇n Ünver, Di̇lek Ünlüer, Şahi̇n Di̇rekel, Serdar Durdaği
Bis Benzothiophene Schiff Bases: Synthesis And In Silico-Guided Biological Activity Studies, Yasemi̇n Ünver, Di̇lek Ünlüer, Şahi̇n Di̇rekel, Serdar Durdaği
Turkish Journal of Chemistry
Since benzo [$b$] thiophene scaffold is one of the privileged structures in drug discovery as this core exhibitsactivities for different biological problems, in this study bis (benzo[$b$]thiophene-2-yl) alkyl methanimine derivatives (1-9) were synthesized by reacting benzo[$b$]thiophene-2-carbaldehyde with diamines. All newly compounds were characterized by IR, $^{1}$H NMR and $^{13}$C NMR spectroscopic methods. Synthesized compounds were investigated using binary QSAR-based models on therapeutic activity prediction of synthesized compounds and they showed high predicted activities in following diseases: bacterial, angina, allergy, depression and obesity. Thus, they were then tested for their antimicrobial and antileishmanial activities as a result of this theoretical study. …
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Turkish Journal of Chemistry
In this paper, in order to construct a 3D quantitative structure--activity relationship (QSAR) model with the chlorobenzene (CB) molecular structure parameter as an independent variable and the octanol-water partition coefficient ($K_{OW})$ as a dependent variable, 9 kinds of CB molecules were used as training sets and 3 kinds of CB molecules were used as test sets. We adopted the QSAR module in the Sybyl-X2.0 software from the Tripos Corporation (USA). The molecular modification of the pentachlorobenzene molecule with low bioconcentration was carried out by combining a three-dimensional contour map and fractional factorial design. The results showed that the toxicity, migration, …
Investigation Of The Structural And Physicochemical Requirements Of Quinoline-Arylamidine Hybrids For The Growth Inhibition Of K562 And Raji Leukemia Cells, Vesna Rastija, Marijana Jukic, Teuta Opacak-Bernardi, Luka Krstulovic, Ivana Stolic, Ljubica Glavac-Obrovac, Miroslav Bajic
Investigation Of The Structural And Physicochemical Requirements Of Quinoline-Arylamidine Hybrids For The Growth Inhibition Of K562 And Raji Leukemia Cells, Vesna Rastija, Marijana Jukic, Teuta Opacak-Bernardi, Luka Krstulovic, Ivana Stolic, Ljubica Glavac-Obrovac, Miroslav Bajic
Turkish Journal of Chemistry
Quantitative structure-activity relationship (QSAR) analysis of 28 quinoline-arylamidine (CQArA) hybrids against two leukemia cells, K562 and Raji, was performed. Multiple linear regression (MLR) models were obtained by genetic algorithm. The best models involved the following descriptors: radial distribution function (RDF) descriptors, GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) descriptor, bond information content index, and dipole moment. The best MLR models for K562 and Raji cells demonstrated satisfactory stability in internal and external validation. Since the QSAR model for Raji cells has better predictive ability, two new highly potent CQArA analogues were proposed based on it. The QSAR models revealed important physicochemical …