Article
Biochemistry & Molecular Biology
Shuang Zhao, Yao Wu, Lei Hu
Summary: The study applied dynamic combinatorial chemistry (DCC) to explore novel cholesterol esterase (CEase) inhibitors, successfully amplifying two substrates (A1H3 and A2H3) from the dynamic combinatorial library (DCL). Compound A1H3 exhibited potent and selective inhibition in in vitro biological evaluation, with over 120 times selectivity for CEase.
BIOORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Yao Wu, Shuang Zhao, Lei Hu
Summary: This study reports the discovery of potent alpha-amylase inhibitors using the principle of dynamic combinatorial chemistry for the first time. The best compound identified exhibited high inhibitory efficiency and low cytotoxicity, which was further confirmed through subsequent kinetic and molecular docking studies.
BIOORGANIC & MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Medicinal
Yao Wu, Shuang Zhao, Changming Liu, Lei Hu
Summary: In this study, fragment-based dynamic combinatorial chemistry was used to develop novel urease inhibitors. A best ligand was identified, which demonstrated strong urease inhibition and low cytotoxicity. The inhibitory mechanism was further elucidated through binding kinetics study and docking simulation.
Article
Chemistry, Multidisciplinary
Boris Bartolec, Armin Kiani, Meagan A. A. Beatty, Meniz Altay, Guillermo Monreal Santiago, Sijbren Otto
Summary: The complex interplay between systems and their environment is crucial in self-assembly and evolution. Polymorphism, induced by environmental pressures, leads to various structural organizations. By combining covalent and non-covalent bond formation, three distinct polymorphs can be generated from the same molecular network, depending on the solvent environment.
Article
Biochemistry & Molecular Biology
Roberto Pestana-Nobles, Yani Aranguren-Diaz, Elwi Machado-Sierra, Juvenal Yosa, Nataly J. Galan-Freyle, Laura X. Sepulveda-Montano, Daniel G. Kuroda, Leonardo C. Pacheco-Londono
Summary: Bacterial resistance is a major public health problem that requires the discovery of novel antibacterial compounds. Computational methods have identified potential beta-lactamase inhibitors from microalgae metabolites, which may be used to combat extended-spectrum beta-lactamases.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Organic
Qinghe Liu, Taige Kong, Chuanfa Ni, Jinbo Hu
Summary: We have developed a highly stereoselective nucleophilic monofluoromethylation reaction for the synthesis of imines. The chelated transition state enables chiral induction through dynamic kinetic resolution of chiral alpha-fluoro carbanions.
Article
Biochemistry & Molecular Biology
Xiangfan Yu, Simei Qiu, Dongshan Sun, Pei Guo, Quhuan Li
Summary: This study used molecular dynamics simulations to investigate the molecular mechanisms of association and dissociation of reversible and irreversible inhibitors with BTK. It was found that BTK kinase domain is locked in an inactive state through inhibitor binding, with Met477 and Glu475 identified as key residues for binding. Resistance to the irreversible inhibitor Ibrutinib mainly stems from the strong interaction of Cys481.
Article
Chemistry, Multidisciplinary
Bin Liu, Juntian Wu, Marc Geerts, Omer Markovitch, Charalampos G. Pappas, Kai Liu, Sijbren Otto
Summary: This article explores the results of competition between two self-replicators of different sizes and compositions in closed and open systems. The study found that in a closed system, the slower self-replicator prevails, while in an open system, the faster self-replicator dominates.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Chemistry, Multidisciplinary
A. Gaston Orrillo, Ricardo L. E. Furlan
Summary: Sulfur plays an important role in dynamic covalent chemistry, especially as part of dynamic sulfur-based bonds (DSBs). DSBs have ideal properties such as high reactivity and good reversibility, which make them highly suitable for the preparation of dynamic covalent systems. They also offer chemical flexibility, opening up multiple applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Chemistry, Multidisciplinary
Qi Zhang, Da-Hui Qu, Ben L. Feringa, He Tian
Summary: This article discusses the dynamic chemical properties of 1,2-dithiolanes as a versatile structural unit for the design of smart materials. It summarizes the latest research progress in this field and provides an overview of the challenges and potential future directions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Jerry Chen, Rabih Abou Farraj, Daniel Limonta, Seyed Amir Tabatabaei Dakhili, Evan M. Kerek, Ashim Bhattacharya, Filip M. Reformat, Ola M. Mabrouk, Benjamin Brigant, Tom A. Pfeifer, Mark T. McDermott, John R. Ussher, Tom C. Hobman, J. N. Mark Glover, Basil P. Hubbard
Summary: This study identified a group of drugs that can inhibit the Nsp15 enzyme of coronaviruses. One of the drugs (IPA-3) was found to inhibit Nsp15 activity through covalent modification. Additionally, three of the drugs were shown to block replication of severe acute respiratory syndrome coronavirus 2 at subtoxic doses.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Sayantan Chatterjee, Yelena Kan, Mateusz Brzezinski, Kaloian Koynov, Roshan Mammen Regy, Anastasia C. Murthy, Kathleen A. Burke, Jasper J. Michels, Jeetain Mittal, Nicolas L. Fawzi, Sapun H. Parekh
Summary: The authors show that thermal trigger can lead to formation of at least two distinct liquid condensed phases of the FUS LC domain. Forming FUS LC condensates directly at low temperature leads to metastable, kinetically trapped condensates showing arrested coalescence, which can be escaped via thermal annealing to untrapped condensates. This study demonstrates two unique liquid FUS condensates with different molecular structures and dynamics.
Article
Chemistry, Inorganic & Nuclear
Yan Wen-Li, Liang Zhen, Yu Xing-Lian, Zhang Rong
Summary: The interaction mechanism between renin inhibitors and renin was revealed using molecular docking and molecular dynamics simulations. Electrostatic and hydrophobic effects were identified as the major interactions, and specific residues played key roles in complex formation. Highly active renin inhibitors showed stronger affinity and unique interactions, while less active inhibitors had restricted interactions and undesired bioactivity.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Syed Nazreen, Serag Eldin I. Elbehairi, Azizah M. Malebari, Nuha Alghamdi, Reem F. Alshehri, Ali A. Shati, Nada M. Ali, Mohammad Y. Alfaifi, Ahmed A. Elhenawy, Mohammad Mahboob Alam
Summary: Semisynthetic modification of eugenol has produced new anticancer agents, with compound 17 showing the highest cytotoxicity and being a thymidylate synthase inhibitor. It induced apoptosis, arrested the cell cycle, and displayed a similar interaction to 5-fluorouracil. In silico pharmacokinetics and DFT computational studies supported its potential as an orally available drug.
Article
Pharmacology & Pharmacy
Mohammed Ali Dahhas, Hamad M. Alkahtani, Ajamaluddin Malik, Abdulrahman A. Almehizia, Ahmed H. Bakheit, Siddique Akber Ansar, Abdullah S. AlAbdulkarim, Lamees S. Alrasheed, Mohammad A. Alsenaidy
Summary: MERS-CoV is a coronavirus that has caused many epidemics. It was first discovered in Saudi Arabia in 2012 and has since resulted in numerous confirmed cases and deaths worldwide. To develop antiviral medicines, researchers focused on studying the protein in coronavirus subunits. They found that compound 2 showed the strongest inhibitory activity against the PLpro enzyme of MERS-CoV, and further investigations are needed.
SAUDI PHARMACEUTICAL JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Stefan Hofbauer, Marcello Pignataro, Marco Borsari, Carlo Augusto Bortolotti, Giulia Di Rocco, Gianina Ravenscroft, Paul G. Furtmuller, Christian Obinger, Marco Sola, Gianantonio Battistuzzi
Summary: The autosomal dominant striated muscle disease myoglobinopathy is caused by a single point mutation in human myoglobin, leading to increased reactivity towards hydrogen peroxide, enhanced tendency to form high-molecular-weight aggregates, and accelerated heme bleaching. These effects contribute to impaired oxygen binding capacity and faster heme dissociation, ultimately impacting the pathological symptoms of myoglobinopathy.
Article
Food Science & Technology
Aicha Dif, Mokhtaria Yasmina Boufadi, Abdelkader Ammam, Miloud Slimani
Summary: The study evaluated the protective effect of Anacyclus valentinus extract against cisplatin-induced hepatotoxicity in rats. The results showed that the extract reversed the damage to liver function caused by cisplatin, restored antioxidant activity, and reduced inflammation and tissue pathology.
JOURNAL OF MICROBIOLOGY BIOTECHNOLOGY AND FOOD SCIENCES
(2022)
Editorial Material
Biochemistry & Molecular Biology
Christian Obinger
Summary: This paper presents the first purification and characterization of a manganese peroxidase, demonstrating its ability to oxidize various compounds using hydrogen peroxide and Mn(II). This discovery in 1985 laid the foundation for extensive research on the structure-function relationships, ecological roles, and industrial applications of manganese peroxidases.
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Djahira Hamed, Soumia Keddari, Mokhtaria Yasmina Boufadi, Lila Bessad
Summary: The current study focuses on the extraction and purification of lycopene from tomato paste using a novel method. The results showed that DMSO is efficient in purifying lycopene, and combining lycopene with Ammi visnaga L essential oil enhances its antimicrobial activity. These findings highlight the potential of the adopted approach in the industrial field.
Article
Food Science & Technology
Manal Maliha Elaoufi, Karim Bouterfas, Ahmed Abdelhammid Djebbar, Samira Meziani, Hanane Rezki, Fatima Kermas, Mahmoud Benah, Yasmina Mokhtaria Boufadi
Summary: This study aimed to evaluate the chemical composition, anti-inflammatory effect, and anti-ulcer activity of carob pods. The results showed that carob pods contain phenolic compounds and flavonoids, which have strong inhibitory activity against hyaluronidase. Furthermore, pretreatment with carob pods significantly reduced gastric mucosal damage and oxidative stress in rats with gastric ulcers. These findings suggest that carob pods have antioxidant, anti-inflammatory, and anti-ulcer effects.
JOURNAL OF MICROBIOLOGY BIOTECHNOLOGY AND FOOD SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Anja Wagner, Edgar Galicia-Andres, Magdalena Teufl, Lukas Gold, Christian Obinger, Peter Sykacek, Chris Oostenbrink, Michael W. Traxlmayr
Summary: By screening a mutated EGFR library, previously unknown activating mutations in EGFR were discovered. These mutations are not only located in the kinase domain of EGFR, but also in other regions, including the extracellular and transmembrane domains.
Article
Biochemistry & Molecular Biology
Daniel Schmidt, Nikolaus Falb, Ilenia Serra, Marzia Bellei, Vera Pfanzagl, Stefan Hofbauer, Sabine Van Doorslaer, Gianantonio Battistuzzi, Paul G. Furtmuller, Christian Obinger
Article
Biochemistry & Molecular Biology
Andrea Dali, Thomas Gabler, Federico Sebastiani, Alina Destinger, Paul Georg Furtmueller, Vera Pfanzagl, Maurizio Becucci, Giulietta Smulevich, Stefan Hofbauer
Summary: Coproporphyrin ferrochelatases (CpfCs) are enzymes that catalyze the penultimate step in the coproporphyrin-dependent heme biosynthesis pathway. The discovery of the correct substrate for these ferrochelatases and the characterization of their binding mode provide valuable insights into the iron insertion process. This knowledge is essential for understanding the preconditions and mechanisms of iron insertion in CpfCs.
Article
Biochemistry & Molecular Biology
Daniel R. Ramos, Paul G. Furtmueller, Christian Obinger, Angeles Pena-Gallego, Ignacio Perez-Juste, J. Arturo Santaballa
Summary: Electronic structure calculations using DFT were conducted to examine the influence of water molecules and protonation on the heme group of peroxidases in different redox and spin states. The study discusses shared geometries, spectroscopic properties, and thermodynamics of peroxidases. Computed Gibbs free energies suggest that the corresponding aquo complexes are not thermodynamically stable, supporting the five-coordinate Fe(III) center in native ferric peroxidases with a non-bonding water molecule. Protonation of the ferryl oxygen of compound II is found to be necessary and computed Gibbs free energies reveal pK(a) values of approximately 8.5-9.0 for compound II.
Article
Chemistry, Analytical
Jürgen Beck, Matthias Biechele, Christoph Repik, Petra Gruber, Paul G. Furtmueller, Rainer Hahn
Summary: This study systematically compared the elution behavior of plasmid DNA on three common anion exchange resins. It was found that plasmid DNA consistently elutes at a characteristic salt concentration in linear gradient elution, and elutes only above this concentration in isocratic elution. Structural analysis supported this explanation.
JOURNAL OF SEPARATION SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Gaurav Patil, Hanna Michlits, Paul G. Furtmueller, Stefan Hofbauer
Summary: Coproheme decarboxylases (ChdCs) are enzymes involved in the biosynthesis of heme. This study focuses on the second part of the decarboxylation reaction catalyzed by ChdCs, which has not been previously studied. The researchers optimized the production and purification of a intermediate compound called monovinyl, monopropionate deuteroheme (MMD), and used it to study the reaction mechanism. The results indicate that the second part of the reaction is similar to the first part, with slight differences in the active site architecture and H-bonding network.
Article
Biology
Amina Matmoura, Amine Yekkour, Mokhtaria Yasmina Boufadi, Noureddine Bouras, Abdelghani Zitouni, Salim Mokrane, Atika Meklat, Carol Verheecke-Vaessen
Summary: This study focused on the biodiversity of actinobacteria in the Mediterranean Sea habitat. The results showed higher diversity in sediment than in seawater. Through 16S rRNA sequencing, ten different genera were identified, with Streptomyces and Micromonospora being the most dominant. The study also discovered a novel species. Furthermore, 36% of the isolates exhibited antibacterial activity against Gram-positive bacteria. Most strains were found to be halotolerant, but did not require seawater for growth.
