Review
Veterinary Sciences
Katerina Tomsic, Alenka Nemec Svete
Summary: General anesthesia can increase the production of reactive oxygen species (ROS), leading to oxidative stress and affecting the outcome of surgical procedures. There is a lack of information on managing anesthesia-induced oxidative stress in dogs, and further research is needed.
FRONTIERS IN VETERINARY SCIENCE
(2022)
Article
Environmental Sciences
Fatemeh Kargar-Shouroki, Gholam Hossein Halvani, Fatemeh Alsadat Sharmandehmola
Summary: This study compared DNA damage in anesthesiologists, radiologists, orthopedic surgeons, and healthcare staff. The results showed that exposure to ionizing radiation and inhalational anesthetics can cause DNA damage, but orthopedic surgeons may develop adaptive response through earlier exposure to low doses of radiation, which increases their resistance to genotoxicity caused by high doses of anesthetics.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Clinical Neurology
Umeshkumar Athiraman, Rajat Dhar, Keshav Jayaraman, Menelaos Karanikolas, Daniel Helsten, Jane Yuan, Abhijit Lele, Girija Prasad Rath, Rene Tempelhoff, Steven Roth, Gregory J. Zipfel
Summary: This study found that inhalational anesthetics may reduce the occurrence of angiographic vasospasm and DCI in SAH patients, but had no impact on neurological outcomes.
Review
Biochemistry & Molecular Biology
Lolita Piersimoni, Marina Abd el Malek, Twinkle Bhatia, Julian Bender, Christin Brankatschk, Jaime Calvo Sanchez, Guy W. Dayhoff, Alessio Di Ianni, Jhonny Oscar Figueroa Parra, Dailen Garcia-Martinez, Julia Hesselbarth, Janett Koeppen, Luca M. Lauth, Laurin Lippik, Lisa Machner, Shubhra Sachan, Lisa Schmidt, Robin Selle, Ioannis Skalidis, Oleksandr Sorokin, Daniele Ubbiali, Bruno Voigt, Alice Wedler, Alan An Jung Wei, Peter Zorn, Alan Keith Dunker, Marcel Koehn, Andrea Sinz, Vladimir N. Uversky
Summary: Intrinsically disordered proteins and regions (IDPs and IDRs) are increasingly recognized in biology, and their importance is demonstrated by their involvement in Nobel Prize-winning discoveries. While the specific molecular functions of IDPs and IDRs are still being determined, their presence in various biological processes highlights their significance in biology.
CELLULAR AND MOLECULAR LIFE SCIENCES
(2022)
Review
Genetics & Heredity
Bingqing Han, Chongjiao Ren, Wenda Wang, Jiashan Li, Xinqi Gong
Summary: Intrinsically Disordered Proteins (IDPs) and Regions (IDRs) are widely present, participating in important biological processes without well-defined structures. They are also related to human diseases and potential targets in drug discovery. Computational methods for IDPs/IDRs, including prediction, binding modes, binding sites, and molecular functions, have been developed rapidly. This review summarizes the computational methods and predictive performance of these methods, and discusses some problems and perspectives.
Article
Anesthesiology
Azzeddine Kermad, Madeleine Appenzeller, Emanuela Morinello, Sven Oliver Schneider, Stefan Kleinschmidt, Brian O'Gara, Thomas Volk, Andreas Meiser
Summary: In this clinical setting with short procedures, low anesthetic requirements, and low tidal volumes, AnaConDa-S decreased anesthetic consumption, washin, and washout times compared to a circle system.
ANESTHESIA AND ANALGESIA
(2021)
Article
Ophthalmology
Sirisha Senthil, Mamata Nakka, Umashankar Rout, Hasnat Ali, Nikhil Choudhari, Swathi Badakere, Chandrasekhar Garudadri
Summary: The study found significant decreases in intraocular pressures after general anesthesia, and there was no significant difference in the decreases induced by sevoflurane and mixed anesthetic agents. Measurement of intraocular pressures under general anesthesia is crucial for management decisions in pediatric glaucoma, as currently used anesthetic agents may underestimate intraocular pressure.
INDIAN JOURNAL OF OPHTHALMOLOGY
(2021)
Review
Chemistry, Inorganic & Nuclear
Manuel Aureliano, Nadiia I. Gumerova, Giuseppe Sciortino, Eugenio Garribba, Craig C. McLauchlan, Annette Rompel, Debbie C. Crans
Summary: This review provides a detailed description of the interactions between polyoxidovanadates (POVs) and various proteins, as well as their pharmacological actions. X-ray crystallographic studies were used to investigate the interactions between POVs and specific proteins. Additionally, the interactions of POVs with proteins related to muscle contraction, serum, oxidative stress, and diabetes were discussed. The modes of interaction for POVs include H-bond, electrostatic, H-bond + electrostatic, van der Waals, and covalent binding.
COORDINATION CHEMISTRY REVIEWS
(2022)
Article
Multidisciplinary Sciences
Dohoon Lee, Jeewon Yang, Sun Kim
Summary: This article introduces a deep learning architecture called Chromoformer, which is based on the Transformer model and can be used for the prediction of gene expression. By simulating different levels of transcriptional regulation, including from core promoters to distal elements in contact through three-dimensional chromatin interactions, Chromoformer overcomes the limitations of existing approaches that can only focus on narrow genomic regions. The results show that Chromoformer achieves state-of-the-art performance in quantitatively deciphering the relationship between histone modifications and gene regulation, and it can capture the dynamics of transcription factories and Polycomb group bodies.
NATURE COMMUNICATIONS
(2022)
Article
Pharmacology & Pharmacy
Andrea Pence, Helen Hoyt, Megan McGrath, Stuart A. Forman, Douglas E. Raines
Summary: Although propofol and etomidate both modulate the function of GABAA receptors by binding to them, propofol-induced anesthesia may involve additional target sites.
JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS
(2022)
Article
Obstetrics & Gynecology
Megersa Kelbesa Olika, Zemenu Muluken Dessalegn, Gezahegn Tesfaye Mekonin, Melka Biratu Aboye, Mitiku Berhanu Wedajo, Tajera Tageza Ilala, Dabessa Mosissa Abebe, Wondu Reta Demissie
Summary: The study found that the prevalence of bad reproductive outcomes was higher among healthcare personnel exposed to inhalational anesthetics. Smoking and working excessive hours were identified as risk factors for bad reproductive outcomes.
INTERNATIONAL JOURNAL OF WOMENS HEALTH
(2022)
Article
Chemistry, Physical
Shusaku Takahashi, Ryo Sekiya, Takeharu Haino
Summary: This study conducted computational studies on hydrogen-terminated nanographenes (NGs) and found that edge oxidation and functionalization have little impact on the electronic structure. The study also demonstrated the contribution of pi-pi* transitions on the basal plane to visible light absorption and the role of distorted basal planes and steric contacts in increasing the solubility of edge-modified NGs.
Article
Environmental Sciences
Guria Saha, Natarajan Chandrasekaran
Summary: This study isolated and characterized microplastics from two skincare products and found that they interacted with bovine serum albumin and human serum albumin. Products with ground microplastic particles showed better protein adsorption and had a greater impact on organisms compared to products with silica microplastics.
ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY
(2023)
Article
Plant Sciences
Ya Lu, Xueling Liu, Rowaa Lotfy, Sijie Liu, Abel Fekadu Tesfa, Gerhard Wolber, Matthias Bureik, Benjamin R. Clark
Summary: In this study, the secondary metabolite pseudopyronine B was biotransformed by human P450 enzymes expressed in fission yeast. The study identified three new oxidation products and revealed the key interactions between the substrate and the enzyme. The antibacterial activity of the substrates and oxidation products was also assessed.
JOURNAL OF NATURAL PRODUCTS
(2022)
Review
Immunology
Koichi Yuki, Lifei Hou, Miho Shibamura-Fujiogi, Sophia Koutsogiannaki, Sulpicio G. Soriano
Summary: Volatile anesthetics are versatile molecules that target multiple molecules, some critical for immune functions. Studying the immunomodulatory effects of volatile anesthetics is important for understanding their impact on immune cells.
CLINICAL IMMUNOLOGY
(2021)
Article
Biophysics
Pablo Carravilla, Leonardo Darre, Itziar R. Oar-Arteta, Arturo G. Vesga, Edurne Rujas, Gloria de las Heras-Martinez, Carmen Domene, Jose L. Nieva, Jose Requejo-Isidro
BIOPHYSICAL JOURNAL
(2020)
Article
Chemistry, Physical
Victoria Oakes, Simone Furini, Carmen Domene
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Chemistry, Multidisciplinary
Carmen Domene, Christian Jorgensen, Christopher J. Schofield
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2020)
Article
Chemistry, Medicinal
Riccardo Ocello, Simone Furini, Francesca Lugli, Maurizio Recanatini, Carmen Domene, Matteo Masetti
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2020)
Article
Biochemistry & Molecular Biology
Laura Lemel, Katarzyna Niescierowicz, M. Dolores Garcia-Fernandez, Leonardo Darre, Thierry Durroux, Marta Busnelli, Mylene Pezet, Fabrice Rebeille, Juliette Jouhet, Bernard Mouillac, Carmen Domene, Bice Chini, Vadim Cherezov, Christophe J. Moreau
Summary: The study revealed a stable binding of cholesterol molecules to OXTR in the presence of orthosteric ligands, leading to a positive cross-regulation between cholesterol and orthosteric ligands, which preserves the activity of the receptor in cholesterol-depleted membranes.
JOURNAL OF LIPID RESEARCH
(2021)
Article
Multidisciplinary Sciences
Shoichiro Horita, Tomoyuki Ono, Saul Gonzalez-Resines, Yuko Ono, Megumi Yamachi, Songji Zhao, Carmen Domene, Yuko Maejima, Kenju Shimomura
Summary: DEND syndrome, caused by a mutation in the K-ATP channel, is a severe condition characterized by developmental delay, epilepsy, neonatal diabetes, and muscle weakness. The study shows that the DEND mutation can lead to hyperpolarization of muscle cell membranes and explains how the mutation reduces ATP sensitivity through molecular dynamics simulations.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Medicinal
Saul Gonzalez-Resines, Peter J. Quinn, Richard J. Naftalin, Carmen Domene
Summary: Analysis of molecular dynamics simulations shows that fluctuations in the structure of the glucose transporter GLUT1 are influenced by the fluidity of the lipid bilayer and proximity to glucose, with more pronounced fluctuations in a fluid lipid bilayer. These structural fluctuations are partially controlled by small conformational changes at the single residue level, allowing unsteered glucose and water movements along the entire length of the pore. High concentrations of glucose interactions amplify these fluctuations, suggesting that the main triggers for activation of transport are located within the solvent accessible linker regions in the extramembranous zones.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Multidisciplinary
Carmen Domene, Riccardo Ocello, Matteo Masetti, Simone Furini
Summary: Through molecular dynamics simulations and Markov state models, a comparative study of ion conduction in three distinct channel models revealed significant differences in terms of permeation mechanisms and binding site occupancy. Each system was found to display a characteristic permeation mechanism, challenging the current paradigm that there is a unique way by which potassium ions move through K+-channels. The diversity in conduction features identified in this study may contribute to the high functional diversity of K+-channels.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Manuel David Peris-Diaz, Roman Guran, Carmen Domene, Vivian de los Rios, Ondrej Zitka, Vojtech Adam, Artur Krezel
Summary: Mammalian metallothioneins (MTs) are important cellular buffering systems, but their mode of action remains unclear. This study utilized various methods to unravel the binding mechanism of Zn(II) with MTs and highlighted the differences in binding affinities of different Zn(II) ions to MTs.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Medicinal
Carmen Domene, Leonardo Darre, Victoria Oakes, Saul Gonzalez-Resines
Summary: This study investigated the pathway of capsaicin entering TRP ion channels and identified two possible binding modes. The findings contribute to a better understanding of TRPV channels and provide guidance for the design of selective inhibitors, potentially leading to novel pharmacological applications targeting the TRPV1 channel.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Pharmacology & Pharmacy
Jose M. Espejo-Roman, Belen Rubio-Ruiz, Victoria Cano-Cortes, Olga Cruz-Lopez, Saul Gonzalez-Resines, Carmen Domene, Ana Conejo-Garcia, Rosario M. Sanchez-Martin
Summary: This study presents an innovative antitumor treatment strategy based on a nanodevice for selective release of an inhibitor of the HA-CD44 interaction. The conjugation of the CD44 inhibitor to the nanodevice reduces the required dosage and achieves a significant therapeutic effect.
Article
Chemistry, Medicinal
Francesco Pettini, Carmen Domene, Simone Furini
Summary: Fast C-type inactivation confers distinctive functional properties to the hERG potassium channel, but its mechanism and association with cardiac arrythmias are of paramount importance. Two models have been proposed for C-type inactivation in K+ channels, and this study used molecular dynamics simulations to investigate the mechanism in hERG. The findings suggest that C-type inactivation in hERG involves a widening of the extracellular entrance of the channel rather than a closure of the selectivity filter.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Biology
Eider Nunez, Frederick Jones, Arantza Muguruza-Montero, Janire Urrutia, Alejandra Aguado, Covadonga Malo, Ganeko Bernardo-Seisdedos, Carmen Domene, Oscar Millet, Nikita Gamper, Alvaro Villarroel, Henry M. Colecraft
Summary: Neuronal K(V)7 channels are highly sensitive to reactive oxygen species, and the S2S3 linker of the voltage sensor plays a crucial role in redox modulation of the channels. Recent structural studies have revealed interactions between this linker and the Ca2+-binding loop of calmodulin, specifically the EF3 hand, which is essential for the signaling. Disrupting Ca2+ binding to EF3 abolishes the oxidation-induced enhancement of K(V)7.4 currents. Furthermore, the loading of EF3 with Ca2+ is critical for the reorientation of the AB fork, which translates the Ca2+ signals.
Article
Chemistry, Medicinal
Francesco Pettini, Carmen Domene, Simone Furini
Summary: The study of the inactivation mechanism of hERG is crucial due to its association with cardiac arrhythmias. Two models, namely, the closure of the selectivity filter and the widening of the extracellular portion of the selectivity filter, have been proposed to describe C-type inactivation in potassium channels. Molecular dynamics simulations revealed that the extracellular entrance of hERG widens during inactivation, supporting the hypothesis of widening of the extracellular entrance rather than closure of the selectivity filter.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Biochemistry & Molecular Biology
Victoria Oakes, Simone Furini, Carmen Domene
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
(2020)