Article
Biochemistry & Molecular Biology
Juliyan Gunasinghe, Siaw San Hwang, Wai Keat Yam, Taufiq Rahman, Xavier Chee Wezen
Summary: In this study, a QSAR model was developed to predict potential inhibitors for the high-risk human papillomavirus E1 protein, and the Drugbank database was screened using the model. Three compounds were identified as candidate scaffolds for the future design of E1 inhibitors based on molecular docking and dynamics simulations.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Lai Wei, Nihang Fu, Edirisuriya M. D. Siriwardane, Wenhui Yang, Sadman Sadeed Omee, Rongzhi Dong, Rui Xin, Jianjun Hu
Summary: Fast and accurate crystal structure prediction algorithms and web servers are important for the discovery of new materials, but currently not accessible for most researchers. This study develops a template-based prediction algorithm and web server that uses various factors to select structure templates and return multiple predictions. Benchmark tests show high accuracy of the algorithm and successful application in material discovery.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Medicinal
Luca Chiesa, Emilie Sick, Esther Kellenberger
Summary: This study utilized ligand-based and structure-based high-throughput methods to classify beta 2-agonists based on their duration of action. The analysis identified the ligands' 3D structure and lipophilicity as the most relevant features for predicting the duration of action.
MOLECULAR INFORMATICS
(2023)
Article
Biochemistry & Molecular Biology
Kaiyang Liu, Xi Chen, Yue Ren, Chaoqun Liu, Tianyi Lv, Ya'nan Liu, Yanling Zhang
Summary: Polypharmacology has emerged as a new paradigm in drug discovery, playing a crucial role in addressing polygenic diseases. This paper introduces multi-target-based polypharmacology prediction (mTPP), an approach that employs virtual screening and machine learning to explore the relationship between the action of multiple targets and the overall efficacy of drugs. Through the mTPP model, potential hepatoprotective components and candidates with potential effects against drug-induced liver injury (DILI) are identified. The model demonstrates accuracy in predicting the viabilities of APAP-induced injury cells, indicating its potential for aiding the development of polypharmacology and the discovery of multi-target drugs.
CHEMICO-BIOLOGICAL INTERACTIONS
(2022)
Review
Biochemical Research Methods
Xin An, Xi Chen, Daiyao Yi, Hongyang Li, Yuanfang Guan
Summary: This article focuses on the application of machine learning in drug response prediction, and specifically discusses the implementation and application examples of molecular representation methods.
BRIEFINGS IN BIOINFORMATICS
(2022)
Article
Biochemical Research Methods
B. Zagidullin, Z. Wang, Y. Guan, E. Pitkanen, J. Tang
Summary: This study compares rule-based and data-driven molecular representations in predicting drug combination sensitivity and synergy scores, using standardized results from high-throughput screening studies. The research highlights the importance of supplementing quantitative benchmark results with qualitative considerations for identifying the optimal molecular representation type.
BRIEFINGS IN BIOINFORMATICS
(2021)
Review
Biochemistry & Molecular Biology
Ignasi Puch-Giner, Alexis Molina, Marti Municoy, Carles Perez, Victor Guallar
Summary: Computer simulation techniques are becoming increasingly important in molecular pharmacology. This review summarizes recent efforts in this direction, focusing on the unconventional Monte Carlo PELE software and its combination with machine learning techniques. New data on combining aquaPELE and fragPELE techniques are also provided for fragment growing and exhaustive water sampling.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Biology
Sanjeevi Pandiyan, Li Wang
Summary: The revolutionization of artificial intelligence technologies in clinical research has led to significant improvement in the diagnosis of cancer. Utilization of these technologies is crucial for the discovery of novel anticancer drugs and improvement of existing cancer therapeutics. However, the lack of effective therapeutics poses a challenge in building models for complicated cancers and their types.
COMPUTERS IN BIOLOGY AND MEDICINE
(2022)
Review
Pharmacology & Pharmacy
Nikhil Pillai, Aparajita Dasgupta, Sirimas Sudsakorn, Jennifer Fretland, Panteleimon D. Mavroudis
Summary: Machine learning has been widely used in the early stages of drug discovery, but its applications in pharmacokinetic/pharmacodynamic (PK/PD) field are still limited. Recent progress in ML has focused on predicting ADME properties of small molecules and PK of drug candidates, providing important insights into safety and efficacy.
DRUG DISCOVERY TODAY
(2022)
Article
Pharmacology & Pharmacy
Modest von Korff, Thomas Sander
Summary: This study examined the extrapolation capabilities of six machine learning algorithms on 243 datasets and found that extrapolation with sorted data resulted in larger prediction errors, while linear machine learning methods are preferable for extrapolation.
FRONTIERS IN PHARMACOLOGY
(2022)
Review
Biochemistry & Molecular Biology
Paula Carracedo-Reboredo, Jose Linares-Blanco, Nereida Rodriguez-Fernandez, Francisco Cedron, Francisco J. Novoa, Adrian Carballal, Victor Maojo, Alejandro Pazos, Carlos Fernandez-Lozano
Summary: In recent years, machine learning techniques have been widely used in drug discovery to improve efficiency and reduce costs. To achieve the goals set by the Precision Medicine initiative, higher requirements have been proposed for the robustness, standardization, and reproducibility of computational methods.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Bowen Zheng, Zeyu Zheng, Grace X. Gu
Summary: Graphene is a favorable building block in cutting-edge technologies, but defects in graphene can compromise its properties. This study develops a transferable learning approach for predicting defects in graphene of different sizes or shapes, achieving up to 80% prediction accuracy. The research sheds light on scalable graphene defect prediction and data-driven defect detection for a broad range of two-dimensional materials.
Review
Biochemical Research Methods
Thomas Gaudelet, Ben Day, Arian R. Jamasb, Jyothish Soman, Cristian Regep, Gertrude Liu, Jeremy B. R. Hayter, Richard Vickers, Charles Roberts, Jian Tang, David Roblin, Tom L. Blundell, Michael M. Bronstein, Jake P. Taylor-King
Summary: Graph machine learning (GML) is gaining attention in the pharmaceutical and biotechnology industries for its ability to model biomolecular structures and integrate multi-omic datasets. While still emerging, milestones such as repurposed drugs entering in vivo studies indicate that GML will become a preferred modeling framework in biomedical machine learning.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Biotechnology & Applied Microbiology
Wouter Deelder, Gary Napier, Susana Campino, Luigi Palla, Jody Phelan, Taane G. Clark
Summary: This article introduces a machine learning approach customized to the tuberculosis (TB) setting. It predicts drug resistance in Mycobacterium tuberculosis by evaluating genomic variants from multiple studies and identifies new resistance-encoding genetic mutations. The approach shows similar accuracy to existing tools for known resistance mutations and improved sensitivity for less understood drugs.
Article
Chemistry, Physical
Manish Kumar Tripathi, Bhagwati Bhardwaj, Digambar Kumar Waiker, Avanish Tripathi, Sushant Kumar Shrivastava
Summary: This study identified a novel dual acetylcholinesterase and butyrylcholinesterase inhibitor using a multistep virtual screening method combined with machine learning models and structural bioinformatics. The compound CD05692 showed potential inhibitory effects against AChE and BChE enzymes and could be further optimized as a lead for designing potential cholinesterase inhibitors to combat Alzheimer's disease.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Auste Kanapeckaite, Claudia Beaurivage, Matthew Hancock, Erik Verschueren
Summary: This study introduces a computational method based on protein fingerprinting for identifying and classifying binding sites and sites of structural importance. The method can be integrated into other discovery pipelines to improve prediction and analysis accuracy. Additionally, the study demonstrates how the method can be combined with machine learning models to predict different structural elements.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Environmental Sciences
Rasa Smaliukiene, Svajone Bekesiene, Asta Mazeikiene, Gerry Larsson, Dovile Karciauskaite, Egle Mazgelyte, Ramute Vaicaitiene
Summary: Previous research has shown a non-linear relationship between hair cortisol concentrations and perceived stress levels. This study found that perceived stress only significantly influenced hair cortisol levels during the group formation process and when groups were working on their final tasks. The importance of perceived stress in explaining cortisol concentrations was lower during routine periods of group life-span. Interpersonal cohesion and task cohesion were found to be the most important predictors in this study.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH
(2022)
Article
Green & Sustainable Science & Technology
Svajone Bekesiene, Rasa Smaliukiene, Ramute Vaicaitiene, Asta Mazeikiene, Gerry Larsson, Dovile Karciauskaite, Egle Mazgelyte
Summary: This article provides evidence on how three types of factors, including biological stress response variables, personality traits, and group cohesion in military squads, affect the perceived frequency of stressful situations during compulsory basic military training. The study found that hair steroid hormone levels, particularly cortisol, as well as personality traits such as extraversion, had a significant impact on the perceived frequency of stress. The research highlights the importance of considering these factors in understanding and managing stress during military training.
Article
Food Science & Technology
Ingrida Domarkiene, Asta Mazeikiene, Guoste Petrauskaite, Zita Ausrele Kucinskiene, Vaidutis Kucinskas
Summary: Variation in carotenoid bioavailability at individual and population levels might depend on host-related factors where genetic variation has a part to play. Novel genomic loci associated with carotenoid serum levels were identified in this study.
FOOD SCIENCE & NUTRITION
(2022)
Article
Immunology
Jon Salmanton-Garcia, Fiona A. Stewart, Sarah Heringer, Markela Koniordou, Elena Alvarez-Barco, Christos D. Argyropoulos, Sophia C. Themistocleous, Paula Valle-Simon, Orly Spivak, Lenka Souckova, Christina Merakou, Maria Amelia Mendonca, Ruth Joanna Davis, Anna Maria Azzini, Helena H. Askling, Sirkka Vene, Pierre Van Damme, Angela Steinbach, George Shiamakkides, Danila Seidel, Ole F. Olesen, Evgenia Noula, Alan Macken, Catarina Luis, Janina Leckler, Odile Launay, Catherine Isitt, Margot Hellemans, Jesus Frias-Iniesta, Romina Di Marzo, Antonio J. Carcas, George Boustras, Alberto M. Borobia, Imre Barta, Kerstin Albus, Murat Akova, Jordi Ochando, Miriam Cohen-Kandli, Rebecca Jane Cox, Petr Husa, Ligita Jancoriene, Patrick Mallon, Laura Marques, Sibylle C. Mellinghoff, Pontus Naucler, Evelina Tacconelli, Krisztina Toth, Theoklis E. Zaoutis, Markus Zeitlinger, Oliver A. Cornely, Zoi-Dorothea Pana
Summary: The VACCELERATE Volunteer Registry serves as an active entry point for European residents interested in participating in COVID-19 clinical trials. It currently covers volunteers from 12 countries and has successfully matched more than 15,000 individuals to clinical trials in Germany alone. The registry is also expanding to 5 additional countries.
Article
Medicine, General & Internal
Skaiste Arbaciauskaite, Pouya Babakhani, Natalia Sandetskaya, Dalius Vitkus, Ligita Jancoriene, Dovile Karosiene, Dovile Karciauskaite, Birute Zablockiene, Dirk Kuhlmeier
Summary: This study assessed the feasibility of using self-sampled gargle water direct RT-LAMP for detecting SARS-CoV-2 infections and analyzed the impact of symptom onset to test time on LAMP. The viability of gargle water self-sampling versus oro-nasopharyngeal swab sampling was also compared. The results showed that LAMP had an acceptable sensitivity for samples with low Ct values and low STT values. Gargle water self-sampling may be considered as a viable method, especially for symptomatic individuals with low STT values.
Article
Psychology, Multidisciplinary
Gerry Larsson, Rasa Smaliukiene, Asta Mazeikiene, Ramute Vaicaitiene, Svajone Bekesiene, Egle Mazgelyte, Dovile Karciauskaite
Summary: The aim of this study was to examine the relationship between hair cortisol levels and self-reported stress among conscripts during their basic military training and how they relate to different factors. The findings showed that perceived stress levels were associated with individual nonmilitary factors, contextual nonmilitary factors, individual-military factors, and contextual-military factors.
MILITARY PSYCHOLOGY
(2022)
Article
Urology & Nephrology
Vaidas Vicka, Elija Januskeviciute, Ieva Bartuseviciene, Donata Ringaitiene, Aiste Aleknaviciene, Mindaugas Serpytis, Laurynas Rimsevicius, Marius Miglinas, Ligita Jancoriene, Jurate Sipylaite
Summary: This study found that a significant amount of suPAR is removed from the circulation at the beginning of the hemoadsorption procedure. However, there is a substantial drop in adsorbed capacity by the end of the procedure. Furthermore, despite the clearance of a substantial amount of suPAR, there is no significant difference in systemic suPAR concentrations before and after the hemoadsorption procedure.
Review
Oncology
Domantas Stundys, Gintare Ulianskaite, Ieva Stundiene, Jurate Grigaitiene, Ligita Jancoriene
Summary: Basal cell carcinoma is a common skin cancer with increasing incidences. Surgery is often used to treat this cancer but can result in postoperative scars and facial disfigurement. This review examines the impact of craniofacial basal cell carcinoma surgical treatment on patients' quality of life and highlights the need for more studies on this topic. The analyzed studies show that quality of life improves after surgery, but the extent of improvement varies and is influenced by factors such as age and appearance-related concerns.
Article
Immunology
Jon Salmanton-Garcia, Pauline Wipfler, Paula Valle-Simon, Christina Merakou, Ioannis Kopsidas, Ullrich Bethe, Angela Steinbach, Orly Spivak, Lenka Souckova, Maria Amelia Mendonca, Markela Koniordou, Margot Hellemans, Jesus Frias-Iniesta, Ruth Joanna Davis, Imre Barta, Anna Maria Azzini, Helena H. Askling, Christos D. Argyropoulos, Elena Alvarez-Barco, Murat Akova, Marc M. J. Bonten, Miriam Cohen-Kandli, Rebecca Jane Cox, Robert Flisiak, Petr Husa, Ligita Jancoriene, Alena Koscalova, Odile Launay, Jens Lundgren, Patrick Mallon, Laura Marques, Pontus Naucler, Jordi Ochando, Zoi-Dorothea Pana, Evelina Tacconelli, Krisztina Toth, Sven Trelle, Pierre van Damme, Theoklis E. Zaoutis, Markus Zeitlinger, Kerstin Albus, Fiona A. Stewart, Sanne H. I. Hofstraat, Patricia Bruijning-Verhagen, Oliver A. Cornely, ACCELERATE Consortium
Summary: The VACCELERATE consortium created a network to accelerate the clinical development of vaccines in Europe. By April 2023, 481 research sites from 39 European countries have registered in the network. The network has been used 21 times for academic and industry trials since its launch in October 2020.
Article
Public, Environmental & Occupational Health
Christos Argyropoulos, Janina Leckler, Jon Salmanton-Garcia, Marinos Constantinou, Alexandra Alexandrou, Sophia Themistocleous, Evgenia Noula, George Shiamakkides, Andria Nearchou, Fiona A. Stewart, Kerstin Albus, Markela Koniordou, Ioannis Kopsidas, Orly Spivak, Margot Hellemans, Greet Hendrickx, Ruth Joanna Davis, Anna Maria Azzini, Paula Valle Simon, Antonio Javier Carcas-Sansuan, Helena Hervius Askling, Sirkka Vene, Jana Baranda Prellezo, Elena alvarez-Barco, Alan J. Macken, Romina Di Marzo, Catarina Luis, Ole F. Olesen, Jesus A. Frias Iniesta, Imre Barta, Krisztina Toth, Murat Akova, Marc M. J. Bonten, Miriam Cohen-Kandli, Rebecca Jane Cox, Lenka Souckova, Petr Husa, Ligita Jancoriene, Odile Launay, Jens Lundgren, Patrick Mallon, Charis Armeftis, Laura Marques, Pontus Naucler, Jordi Ochando, Evelina Tacconelli, Pierre van Damme, Theoklis Zaoutis, Sanne Hofstraat, Patricia Bruijning-Verhagen, Markus Zeitlinger, Oliver A. Cornely, Zoi Dorothea Pana
Summary: This study aims to develop a toolkit that provides trustworthy information and promotes positive attitudes towards vaccine trials, with a focus on inclusiveness and equity. The produced materials, including brochures, videos, and puzzles, inform the public about the benefits and risks of trial participation and aim to build confidence in the COVID-19 vaccines.
JMIR PUBLIC HEALTH AND SURVEILLANCE
(2023)
Article
Multidisciplinary Sciences
Ieva Kubiliute, Monika Vitkauskaite, Jurgita Urboniene, Linas Svetikas, Birute Zablockiene, Ligita Jancoriene
Summary: This study conducted in Vilnius, Lithuania, identified age, congestive heart failure, obesity, COPD, prior stroke, increased urea, LDH, CRP, IL-6, troponin I, and ALT to AST ratio as predictors for in-hospital mortality of COVID-19 patients.
Article
Medicine, General & Internal
Giedre Zulpaite, Laurynas Rimsevicius, Ligita Jancoriene, Birute Zablockiene, Marius Miglinas
Summary: This study investigated the association between COVID-19 infection and renal injury in a regional hospital. It found that COVID-19 patients who developed acute kidney injury and whose chronic kidney disease was complicated by acute kidney injury had a longer hospital stay and were more likely to die.
MEDICINA-LITHUANIA
(2023)
Meeting Abstract
Gastroenterology & Hepatology
Ilias Gountas, Christos Thomadakis, Erika Duffell, Konstantinos Gountas, Benjamin Bluemel, Thomas Seyler, Filippo Pericoli, Dominique Van Beckhoven, Els Plettinckx, Thomas Vanwolleghem, Tonka Varleva, Diana Nonkovic, Mirjana Lana Kosanovic Licina, Tatjana Nemeth-Blazic, Fani Theophanous, Peer Brehm Christensen, Susan Cowan, Kristi Ruutel, Cecile Brouard, Ruth Zimmermann, Sandra Dudareva, Georgia Nikolopoulou, Zsuzsanna Molnar, Emese Kozma, Magnus Gottfredsson, Niamh Murphy, Renate Putnina, Ligita Jancoriene, Carole Devaux, Tanya Melillo, Marc van der Valk, Eline Op de Coul, Hilde Klovstad, Robert Neil Whittaker, Malgorzata Stepien, Magda Rosinka, Odette Popovici, Maria Avdicova, Jana Kerlik, Mojca Maticic, Asuncion Diaz, Julia del Amo, Georgios Nikolopoulos
JOURNAL OF HEPATOLOGY
(2023)
Article
Medicine, General & Internal
Ligita Jancoriene, Baiba Rozentale, Ieva Tolmane, Agita Jeruma, Riina Salupere, Arida Buivydiene, Jonas Valantinas, Limas Kupcinskas, Jolanta Sumskiene, Egle Ciupkevciene, Arvydas Ambrozaitis, Olga Golubovska, Larysa Moroz, Robert Flisiak, Borys Bondar
Summary: This study investigated the distribution of HCV genotype and liver fibrosis stage among CHC patients in the Baltic states and Ukraine. The most common mode of viral transmission in CHC patients was blood transfusions, followed by intravenous substance use. The prevalence of HCV genotype 1 was highest in Latvia and lowest in Ukraine.
MEDICINA-LITHUANIA
(2023)
Article
Biochemistry & Molecular Biology
Hsiao-Chieh Tsai, Ching-Hong Huang, Ling-Hsien Tu
Summary: Islet amyloid polypeptide (IAPP) is a polypeptide hormone co-secreted with insulin by pancreatic beta-cells. It tends to aggregate into soluble oligomers, which are considered one of the hallmarks of type II diabetes. This study successfully grafted the aggregation-induced emission molecule TPE onto IAPP, allowing real-time monitoring of IAPP oligomer formation and potential application in the diagnosis of T2D.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Aristeidis Papagiannopoulos, Aggeliki Sklapani, Nikolaos Spiliopoulos
Summary: This study presents a method for preparing Hb-based nanoparticles (NPs) using a fully biocompatible approach. These NPs have a spherical structure with a diameter ranging from 50 to 100 nm, and can form electrostatic complexes with CS at pH 4. The NPs can be pH-tunable and stable in solutions with high salt content, making them suitable for nanodelivery of nutrients and drugs.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Andrey V. Struts, Alexander V. Barmasov, Steven D. E. Fried, Kushani S. K. Hewage, Suchithranga M. D. C. Perera, Michael F. Brown
Summary: This article summarizes and reviews the osmotic stress studies of G-protein-coupled receptor rhodopsin. It is found that water plays an important role in the activation of the receptor, with at least 80 water molecules entering the receptor in the transition to the active state. If water influx is prevented, the functional transition of the receptor is reversed. These findings reveal the phenomenon of solvent swelling in the activation mechanism of rhodopsin, with water acting as an allosteric modulator of function for rhodopsin-like receptors in lipid membranes.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Maria Chiara Saija, Adela Melcrova, Wojciech Pajerski, Itay Schachter, Matti Javanainen, Marek Cebecauer, Lukasz Cwiklik
Summary: We used molecular dynamics simulations to investigate the effects of palmitoylation on a transmembrane peptide in different lipid environments. The study found that palmitoylation reduces the peptide's impact on membrane thickness, particularly in lipid-ordered and boundary environments. The hydrophobic palmitoyl chains on the peptide did not significantly affect membrane hydration. Interestingly, the boundary membrane environment was found to be highly compatible with the palmitoylated peptide. These findings have important implications for understanding cell signaling, membrane organization, and optimizing lipid membrane-based drug delivery systems.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Achanta Rishisree, Brayer Mallory, Karnaukhova Elena, Jankovic Teodora, Zdunic Gordana, Savikin Katarina, Jeremic Aleksandar
Summary: Pomegranate peel, ironwort, and chokeberry leaf extracts exhibit anti-aggregative and antitoxic properties against human amylin. They can prevent amyloidosis and cell loss in patients with Type 2 Diabetes Mellitus.
BIOPHYSICAL CHEMISTRY
(2024)