Article
Oncology
Max-Johann Sturm, Julian Andres Henao-Restrepo, Sabine Becker, Hans Proquitte, James F. Beck, Juergen Sonnemann
Summary: The present study aimed to explore the effectiveness of combined inhibition of ATR and ribonucleotide reductase (RNR) as a new strategy for the treatment of Ewing's sarcoma. The results showed that the combination of ATR and RNR inhibitors had synergistic effects on Ewing's sarcoma cells in vitro, inducing apoptosis. This study reveals the potential of combining ATR and RNR inhibitors as a new treatment strategy for Ewing's sarcoma.
JOURNAL OF CANCER RESEARCH AND CLINICAL ONCOLOGY
(2023)
Review
Medicine, Research & Experimental
Yaqiong Zhan, Lushun Jiang, Xuehang Jin, Shuaibing Ying, Zhe Wu, Li Wang, Wei Yu, Jiepeng Tong, Li Zhang, Yan Lou, Yunqing Qiu
Summary: RRM2, the small subunit of ribonucleotide reductase, is commonly overexpressed in chemo-resistant cancer cells, mediating resistance to many chemotherapeutic drugs. Inhibition of RRM2 could enhance the anticancer activity of chemotherapy.
BIOMEDICINE & PHARMACOTHERAPY
(2021)
Article
Chemistry, Applied
Emad N. Al-Sabawi, Ahmed S. M. Al-Janabi, Haifa Muhammed Jerjis, Mohammed Khairy, Omar K. Alduaij, Tarek A. Yousef
Summary: New nanophenolic oxime complexes were prepared and characterized by various spectroscopic methods. The complexes displayed antibacterial and antitumor activities, with Pt(II) complex showing the highest antibacterial activity and Zn(II) and Pt(II) complexes showing good antitumor activity. Magnetic susceptibility and UV-visible spectroscopic measurements were used to determine the geometry of the complexes, which was validated by DFT calculations. The [Cu(Saly)(2)] and [Ni(Saly)(2)] complexes showed the lowest activity against tested cells.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Jiunn-Chang Lin, Tsang-Pai Liu, Yan-Bin Chen, Tun-Sung Huang, Tung-Ying Chen, Pei-Ming Yang
Summary: The expression of CDK9 protein in adjacent non-tumor tissues predicts the overall and progression-free survivals of hepatocellular carcinoma (HCC) patients. The CDK9-selective inhibitor LDC000067 exhibits anticancer activity in HCC cells by inhibiting the expression of RRM1 and RRM2. The downregulation of RRM1 and RRM2 by LDC000067 is achieved through post-transcriptional pathways, and RRM2 is degraded via proteasome-, lysosome-, and calcium-dependent pathways.
TOXICOLOGY AND APPLIED PHARMACOLOGY
(2023)
Article
Multidisciplinary Sciences
Haiko Wittkaemper, Rainer Hock, Matthias Weisser, Johannes Dallmann, Carola Vogel, Narayanan Raman, Nicola Tacardi, Marco Haumann, Peter Wasserscheid, Tzung-En Hsieh, Sven Maisel, Michael Moritz, Christoph Wichmann, Johannes Frisch, Mihaela Gorgoi, Regan G. G. Wilks, Marcus Baer, Mingjian Wu, Erdmann Spiecker, Andreas Goerling, Tobias Unruh, Hans-Peter Steinrueck, Christian Papp
Summary: This study presents the synthesis, catalytic trials, and characterization of Ga9Rh2 and Ga3Rh phases. Structural characterization was performed using XRD and TEM, while XPS and EDX were used to analyze their chemical composition and electronic structure. By conducting catalytic tests and DFT calculations, the researchers propose that the specific crystallographic structure of these catalyst materials leads to isolated Rhodium sites, which is crucial for their catalytic properties.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Federica Bondino, Songul Duman, Silvia Nappini, Gianluca D'Olimpio, Corneliu Ghica, Federico Mazzola, Marian Cosmin Istrate, Matteo Jugovac, Mykhailo Vorokhta, Sergio Santoro, Bekir Gurbulak, Andrea Locatelli, Danil W. Boukhvalov, Antonio Politano
Summary: The surface oxidation of GaTe can be utilized to improve its performance, benefiting applications such as electrocatalysis, photocatalysis, and gas sensing. The sub-stoichiometric gallium-oxide/gallium-telluride heterostructure shows potential in catalysis and sensing due to enhanced charge redistribution after GaTe oxidation.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Iuliana Besleaga, Iryna Stepanenko, Tatsiana Petrasheuskaya, Denisa Darvasiova, Martin Breza, Marta Hammerstad, Malgorzata A. Marc, Alexander Prado-Roller, Gabriella Spengler, Ana Popovic-Bijelic, Eva A. Enyedy, Peter Rapta, Anatoly D. Shutalev, Vladimir B. Arion
Summary: Three new thiosemicarbazones with redox-active phenolic moiety were synthesized and formed copper(II) complexes with good stability and redox activity in various conditions. Electrochemical studies confirmed metal-centered reduction and ligand-centered oxidation processes, showing potential as antiproliferative agents against cancer cells.
INORGANIC CHEMISTRY
(2021)
Review
Biochemistry & Molecular Biology
Nayanika Chakraborty, Sona Gandhi, Rajni Verma, Indrajit Roy
Summary: The ability of nanoparticles to mimic enzyme activity opens up new possibilities in biomedical applications. These artificial nanozymes are safer, less expensive, and more stable than natural enzymes. Their catalytic activity can be controlled by adjusting their properties, and they can also have additional features.
Article
Biochemistry & Molecular Biology
Pervaiz Ali Channar, Mubashir Aziz, Syeda Abida Ejaz, Gul-e-Saba Chaudhry, Amna Saeed, Rabail Ujan, Abbas Hasan, Syeda Rabia Ejaz, Aamer Saeed
Summary: The synthesis of compounds with a thiazolidinone pharmacophore was achieved, and their anticancer activities were evaluated. Compounds 2c and 2d exhibited significant cytotoxicity against MCF-7 and HeLa cell lines by inducing apoptosis. Molecular docking and dynamic simulations provided further support to these findings, and computational studies suggested the potential of these compounds as lead molecules for the development of novel drug candidates for specific cancers.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Jingli Liu, Hui Guo, Jing Zhou, Yuwei Wang, Hao Yan, Ruyi Jin, Yuping Tang
Summary: This study optimized the molecular geometries of EVO and RUT and investigated their chemical properties and anticancer mechanisms. The results suggest that EVO and RUT may serve as potential anticancer drugs.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Musherah M. Alshammari, Raoudha Soury, Khalaf M. Alenezi, Md. Mushtque, M. Moshahid Alam Rizvi, Ashanul Haque
Summary: A new pyrazole-tethered thiazolidine-2,4-dione derivative was synthesized and its structure was confirmed by spectroscopic techniques. Density functional theory calculations were used to determine the molecular features. In vitro cytotoxicity studies showed higher activity and lower toxicity of the compound against breast cancer cell line.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Engineering, Environmental
Changlong Sun, Yan-Jie Wang, Dan Liu, Baizeng Fang, Wei Yan, Jiujun Zhang
Summary: In this study, gallium nitride nanoparticles were successfully synthesized and combined with nitrogen-doped graphene. The results show that the composite material exhibits excellent reversible capacity and cycling stability. Analysis reveals that the interfacial coupled chemical bonds can control and tailor the interfacial interaction. This structural engineering strategy opens up new opportunities for achieving high-performance lithium ion storage with traditional electrode materials.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Musherah M. Alshammari, Raoudha Soury, Khalaf M. Alenezi, Md Mushtque, M. Moshahid Alam Rizvi, Ashanul Haque
Summary: A new pyrazole-tethered thiazolidine-2,4-dione derivative was synthesized and displayed higher activity and lower toxicity towards breast cancer cell line compared to its intermediate compound. The study also involved spectroscopic confirmation, theoretical calculations, in vitro cytotoxicity testing, and complementary docking and ADME studies.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Sefa Celik, Gozde Yilmaz, Aysen E. Ozel, Sevim Akyuz
Summary: The most stable conformation and dimeric forms of a cyclic dipeptide with anticancer activity were studied using conformational analysis and DFT calculations. Spectra were recorded and analyzed to understand the structural and spectral properties of the molecule. Molecular docking with DNA revealed potential for drug discovery. The compound showed promise with its anticancer activity and drug likeness.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Materials Science, Ceramics
Minming Jiang, Rui Ma, Jiang Xu, Paul Munroe, Zong-Han Xie
Summary: With the increasing elderly population worldwide, the development of bone implants with multifunctional surfaces is urgently needed. In this study, a Ag2O/SiO2/Ta2O5 nanocomposite coating was successfully deposited on a Ti-6Al-4V substrate. The coating exhibited excellent mechanical characteristics, corrosion resistance, biocompatibility, visible light catalytic activity, and antibacterial properties. The findings suggest that the Ag2O/SiO2/Ta2O5 nanocomposite coating has great potential as a surface modification for the next generation of bone implants.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Nikoleta Kircheva, Todor Dudev
INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Physical
Valya Nikolova, Anita Velinova, Stefan Dobrev, Nikoleta Kircheva, Silvia Angelova, Todor Dudev
Summary: The interactions between neutral/protonated mitoxantrone and cucurbit[n]uril (n = 7, 8) host systems were analyzed using density functional theory calculations. It was found that stable inclusion complexes can form between doubly and quadruply charged mitoxantrone molecules and CB[7] or CB[8] in a water solvent. Both CB[7] and CB[8] show properties that are useful for drug delivery.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Biochemistry & Molecular Biology
Nikoleta Kircheva, Stefan Dobrev, Boryana Yakimova, Ivanka Stoineva, Silvia Angelova
Summary: Nutraceuticals and functional foods are gaining attention as potential alternative therapies for (pre)hypertension, with food-derived proteins releasing bioactive peptides that can modulate physiological functions. ValPro-Pro, a milk-derived tripeptide, has mild inhibitory activity against ACE but weaker affinity compared to pharmaceutical drugs. Computational methods were used to assess the coordination of inhibitors with the Zn2+-HEXXH binding motif of ACE, revealing significant affinity of drugs towards the active site.
BIOPHYSICAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Alisa A. Vologzhannikova, Marina P. Shevelyova, Alexey S. Kazakov, Andrey S. Sokolov, Nadezhda Borisova, Eugene A. Permyakov, Nikoleta Kircheva, Valya Nikolova, Todor Dudev, Sergei E. Permyakov
Summary: The study investigated the interaction of Sr2+ with Ca2+ binding sites of a canonical EF-hand protein, alpha-parvalbumin, suggesting that Sr2+ and Ca2+ bind to CD/EF sites of alpha-PA with sequential binding processes. Despite lower affinity to Sr2+, alpha-PA competes with Ca2+ for the same EF-hands, inducing similar structural rearrangements. The presence of a secondary Sr2+ binding site(s) may contribute to Sr2+ impact on the functional activity of proteins.
Article
Chemistry, Physical
Iskra Z. Koleva, Stefan Dobrev, Nikoleta Kircheva, Lyubima Dasheva, Valya Nikolova, Silvia Angelova, Todor Dudev
Summary: This research investigates the interactions between a series of trivalent metal cations and cucurbiturils using DFT molecular modeling, and evaluates the main factors controlling host-guest complexation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Nikoleta Kircheva, Stefan Dobrev, Valya Nikolova, Silvia Angelova, Todor Dudev
Summary: Although silver has broad applications in everyday life, the mechanism of its bacteriostatic/bactericidal activity is not fully understood. This research reveals that the silver cation shows different preferences for constituents in Gram-negative and Gram-positive bacteria, shedding light on the specific interactions between the silver cation and phosphate-containing units.
INORGANIC CHEMISTRY
(2022)
Article
Biology
Stefan Dobrev, Nikoleta Kircheva, Valya Nikolova, Silvia Angelova, Todor Dudev
Summary: The antimicrobial properties of silver have been recognized for centuries, but the exact mechanism of how it kills bacteria remains a mystery. The competition between native Ni2+ and abiogenic Ag+ cations in bacterial systems is not well understood. Different enzymes containing nickel have varying vulnerability to silver attack, with the active centers in some enzymes being well protected while others are more susceptible.
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Nikoleta Kircheva, Stefan Dobrev, Lyubima Dasheva, Valya Nikolova, Silvia Angelova, Todor Dudev
Summary: With the emergence of host-guest systems, complexation chemistry has found wide application in various industries. Cucurbiturils (CB) have gained popularity due to their better qualities as cavitands compared to cyclodextrins and calixarenes. Metal cations can enhance the complexation abilities of CB, either by competitively binding to the host entity or cooperatively associating with the CB@guest structures. This study investigates the role of two metal species (Mg2+ and Ga3+) in complex formation with three dye molecules and identifies various key factors influencing the process.
Article
Biochemistry & Molecular Biology
Valya Nikolova, Nikoleta Kircheva, Stefan Dobrev, Silvia Angelova, Todor Dudev
Summary: This research investigates the ability of the Ln(3+) series to substitute for Ca2+ in biological systems and explores the factors controlling metal selectivity in these systems. The calculations reveal that the net charge of the calcium binding pocket and solvent exposure of the site influence the Ca2+/Ln(3+) selectivity in calcium proteins. The competition between La3+ and other lanthanides is determined by electronic and solvation effects.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemical Research Methods
Valya Nikolova, Stefan Dobrev, Nikoleta Kircheva, Victoria Yordanova, Todor Dudev, Silvia Angelova
Summary: Cucurbiturils are beneficial excipients in eye drop formulations due to their ability to improve drug solubility, absorption, stability, and reduce irritation. Understanding the interactions between the host-guest molecules (CBs and antimuscarinic drugs) can enhance current treatments and develop new therapies for eye conditions. This study focuses on factors such as guest position, drug ionization, medium dielectric constant, and pore size, providing atomic-level insights into the recognition mechanism between CBs and the drugs.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Biochemistry & Molecular Biology
Nikoleta Kircheva, Silvia Angelova, Stefan Dobrev, Vladislava Petkova, Valya Nikolova, Todor Dudev
Summary: Silver biochemistry is linked to copper in biological systems, but copper is essential in many organisms while no known biological process requires silver. This study aims to evaluate the factors controlling the competition between silver and copper in T1Cu proteins. The results show the susceptibility of T1Cu proteins to silver attack, which provides important insights into the metabolism and biotransformation of silver in organisms.
Article
Biochemistry & Molecular Biology
Nikoleta Kircheva, Stefan Dobrev, Vladislava Petkova, Snezhana Bakalova, Jose Kaneti, Silvia Angelova
Summary: GQs, DNA/RNA motifs found in specific genomic regions, are important for telomere stability and have potential as targets for anticancer therapy. This study used DFT calculations to model the interactions between metal cations and different tetrads, and assessed the potential antitumor effect of a specific ligand. The results enhance our understanding of GQ diversity, ligand recognition, and stabilization mechanisms.
Article
Chemistry, Physical
Silvia Angelova, Nikoleta Kircheva, Valya Nikolova, Stefan Dobrev, Todor Dudev
Summary: Nearly half of known proteins have metal co-factors, with evolution selecting multiple metal cations for vital biological processes. Trivalent metal cations, although less prevalent than mono- and divalent counterparts, also play a role. The specific factors governing metal selectivity in trivalent metal centers in proteins are not well understood.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Nikoleta Kircheva, Nikolay Toshev, Todor Dudev
Summary: Chromodulin is an essential oligopeptide for insulin functioning with four amino acids and chromium cations, which provide stability for metal-occupied binding sites. The study aims to uncover the structure of Cr3+ loaded binding sites and highlights the advantage of choosing Cr3+ over other biogenic ions for maximum stability.
Article
Biochemistry & Molecular Biology
Michael Ramek, Jasmina Sabolovic
Summary: This paper investigates the geometries, energy landscapes, and magnetic parameters of copper(II) amino acid compounds using density functional theory calculations. The results show that certain conformers with histaminate-like and glycine-like modes have low Gibbs free energies and high metal-binding affinities. The predicted conformations reproduce the experimental electron paramagnetic resonance parameters.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Wei Tian, Wen Zhong, Zengyan Yang, Ling Chen, Shijie Lin, Yanping Li, Yuxing Wang, Peilin Yang, Xing Long
Summary: A series of novel dibutyltin complexes based on salen-like ligands were synthesized and characterized. Complex S03 showed excellent in vitro anticancer activity and induced cancer cell death through multiple mechanisms. This study reveals new mechanisms of organotin complexes and provides new insights into the development of organotin metal complexes as anticancer drugs.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Natalie C. Korkola, Martin J. Stillman
Summary: Many proteins require a metal cofactor for their function, and these metals play a role in protein folding. The study found that the metallation rates of different metal binding pathways are influenced by pH, with the less cooperative pathway being more affected by low pH conditions. Specific mixtures of structures are formed in the initial steps of metallation, and unfolding the disordered apo-MT structure hinders the formation of these preliminary structures. The compact conformation of the native apo-MT allows for rapid formation of metal-thiolate structures with high affinity, providing protection from oxidation.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Boxuan Yang, Xitong Song, Binju Wang
Summary: The diiron active site plays a crucial role in catalytic transformations in both biological and chemical systems. Recent advancements in the field include the synthesis of biomimetic diiron catalysts inspired by the active structure of soluble methane monooxygenase (sMMO), which have been successfully applied to the dehydrogenation of indolines.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Christina N. Banti, Angeliki A. Piperoudi, Catherine P. Raptopoulou, Vassilis Psycharis, Constantinos M. Athanassopoulos, Sotiris K. Hadjikakou
Summary: Two copper(I) polymorphs with mitochondria-targeting properties were successfully prepared via metal ion conjugation. These compounds showed promising activities in DNA binding, enzyme inhibition, and cancer cell inhibition. The molecular mechanisms of action were investigated.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)