Articles tagged with Drug Design
Researchers designed novel molecules that bound tightly to SARS-CoV-2's molecular scissors, inhibiting the virus's replication. The breakthrough could lead to new treatments for COVID-19.
A new biomimetic system mimics the body's own receptors for anesthetics, providing prolonged nerve blockade with minimal toxicity. The system consists of nanostructures that bind to tetrodotoxin and slowly release it, allowing for long-lasting pain relief without systemic toxicity.
Researchers successfully simulated the capsid disassembly step of hepatitis B viral infection at an unprecedented atomic level, identifying specific regions of the capsid protein that contribute to breakage. This high-accuracy simulation can help design drugs to interrupt these processes and prevent chronic infection.
Researchers have developed an approach that predicts accurate structures computationally, overcoming the problem of determining molecular shapes. The algorithm succeeds even when learning from only a few known structures, making it applicable to difficult-to-determine molecules.
Researchers studied insect olfactory system to improve repellent design and drug screening. They found that chemoreceptor tuning depends on ligand-binding subunit identity, revealing diverse molecular mechanisms. These findings have potential applications in 'mammalian' chemogenetics and insect-based research.
Quantum engineers at the University of New South Wales have discovered a new technique to control millions of spin qubits, a critical step towards building a practical quantum computer. This breakthrough uses a novel component called a dielectric resonator to focus microwave power and deliver uniform magnetic fields across the chip.
Researchers have determined the structure of human leukotriene B4 receptor 1 (hBLT1), a protein involved in inflammation and disease. The analysis reveals how the receptor recognizes its binding partners and interacts with them, opening up avenues for designing better drugs.
Computational modeling reveals that smaller drug particles can reach the distal region of airways, improving treatment efficacy. The study aims to enhance inhaler design and reduce drug loss, benefiting patients with respiratory illnesses.
Researchers have developed a neural network model called BiteNetPp to detect protein-peptide binding sites, enabling the design of peptide-based drugs. The model consistently outperforms existing methods and can analyze a single protein structure in under a second, making it suitable for large-scale studies.
Scientists at Tokyo University of Science developed a copper-containing polymer that greatly enhances the antibacterial activity of hydrogen peroxide. The use of these tailored polymers resulted in higher catalytic activity and more effective killing of bacteria, opening up new design avenues for antimicrobial drugs.
Scientists at Tokyo Institute of Technology developed a computational method to predict the cell-membrane permeability of cyclic peptides, exhibiting promising accuracy. The protocol has potential to aid in designing and discovering cyclic peptide drugs with high cell-membrane permeability.
Researchers at ETH Zurich used AI to identify target molecules of natural substances, paving the way for a new class of pharmaceutical agents. The algorithm successfully predicted human receptors and enzymes that interact with natural compounds, leading to the discovery of simpler, cheaper alternatives.
A new approach to molecular drug design has yielded a highly promising bladder cancer treatment candidate that induces rapid shedding of tumour cells and results in significant tumour size reduction. The treatment shows potent effects on patients with non-muscle invasive bladder cancer, demonstrating safety without side effects.
Researchers have visualized the structure of the MFSD2A transporter protein, which allows omega-3s to enter the brain. The study provides insight into how this protein can be used to design drugs that mimic omega-3s and hijack the system for neurological treatment.
A multidisciplinary team from Brigham and Women's Hospital has designed a stretchable stent based on the principles of kirigami that can support rapid deposition of drug depots. The researchers coated the design with budesonide-loaded polymeric micro-particles to support extended drug delivery, which was tested in the esophagi of pigs.
A mathematical model predicts how bacterial mutations impact antibiotic success. The study suggests measuring mutation levels is crucial for determining treatment failure and informs novel strategies. Multiple mutations limit drug resistance evolution substantially, depending on drug type and administration route.
The Protein Data Bank (PDB) is celebrating 50 years of sharing scientific knowledge, with millions of users accessing its data for fundamental biology, energy, and biomedicine. The event highlights the PDB's role in understanding protein folding, including SARS-CoV-2, and structural biology's impact on medicine and drug discovery.
Rice University chemists have developed a novel process for synthesizing fluoroketones, precursors for drug design and manufacture. The new method uses a cerium-based catalyst, which produces functional precursors under mild conditions in about 30 minutes.
The study found the Netherlands recorded the highest usage of NPS, followed by Australia, New Zealand, and the US. Meanwhile, Spain, Italy, and China had the lowest incidence. Countries with higher usage included Australia, New Zealand, and the US, where substances like N-ethylpentylone were detected.
Researchers at Brigham and Women's Hospital have developed a novel zinc-binding prodrug that promotes β-cell proliferation without off-target effects. The Disque Platform, a new screening platform, was used to identify this prodrug, which showed a 2.4-fold increase in β-cell numbers in culture.
Princeton University researchers have developed a new method to design and control complex mixtures with multiple phases, mimicking the arrangement of Russian matryoshka dolls. This approach uses graph theory to predict final arrangements of phases in a mixture when surface energies are known.
Researchers at the University of Bristol have developed a new virtual reality technique to aid in drug design against COVID-19. The innovative tool, called iMD-VR, enables users to 'step inside' a 3D model structure of the SARS-CoV-2 main protease and visualize molecules binding to the enzyme.
Researchers design theragrippers, tiny star-shaped devices that latch onto intestinal mucosa and release drugs. The devices stay in the intestine for a desired duration, solving a long-sought goal in medicine.
Researchers at Michigan State University have developed a deep learning model to predict the binding sites of known protease inhibitors targeting the SARS-CoV-2 main protease. The model can help drug developers prioritize promising candidates and save time and money in the early stages of drug development.
Biomedical engineers at Duke University created a combination molecule featuring GLP-1 and FGF21 that controls blood sugar levels and promotes weight loss in mice for up to a week after a single injection. The slow-release ELP linker ensures stable drug release over time.
Researchers adapted principles of quantum control to calculate alternative interventions for infection and cancer. They developed a mathematical algorithm that can design and speed up specific interventions to prevent or overturn drug resistance, offering a promising approach to defeating drug-resistant diseases.
Researchers identified ebselen's binding activity to SARS-CoV-2 main protease, suggesting its potential as a treatment. The distant binding site may provide an alternative target for repurposed drugs.
A multidisciplinary team from UTMB has uncovered a new mechanism for designing antiviral drugs for dengue virus. The co-crystal structure of the dengue capsid protein in complex with an inhibitor provides atomic details of how the inhibitor blocks viral infection.
Researchers designed millions of protein therapeutics targeting SARS-CoV-2, with over 2,000 showing binding signals. The approach has shown promise in identifying highly promising leads for the spike protein binder.
Scientists have created a detailed map of the GABAB receptor, revealing its structure and new details of how it moves from inactive to active state. This discovery could help better understand GABA receptors and design better drugs to treat conditions like addiction and psychosis.
A comprehensive study found synthetic cathinones and N-ethylpentylone in Australian wastewater, with users attracted to novel effects and potential risks of paranoia, hallucinations, and panic attacks
Researchers from UTEP have successfully utilized carbon quantum dots to combat neurological disorders, demonstrating their potential in preventing and treating neurodegenerative diseases. The study provides a roadmap for safe use of CQDs in biomedical applications.
Advances in nanoparticles as anticancer drug delivery vectors offer improved targeting efficiency and non-toxicity. The use of external and internal stimulating factors enhances the efficacy of nanopolymer-based platforms, making them ideal for personalized medicine.
Researchers at Stanford University School of Engineering used computer simulations to discover how to minimize side effects in a broad class of drugs targeting G protein-coupled receptors. By designing new molecules, they can alter the receptor's shape to deliver beneficial effects while avoiding side effects.
Researchers created a brain-sparing amphetamine, PEGyAMPH, that avoids cardiovascular side effects and addictive properties. It stimulates lipolysis and thermogenesis to promote fat breakdown and weight loss.
Researchers at UTA are developing a rapid-response supply chain to deliver COVID-19 medications to underserved populations in Houston. The project aims to free up hospital capacity by providing treatments to critically ill patients first.
A research team at McGill University has gained a deeper understanding of nonribosomal peptide synthetases (NRPSs), tiny natural machines that produce biologically active compounds. This breakthrough could lead to the creation of new potent antibiotics, immunosuppressants and other modern drugs by leveraging bacteria and fungi.
László Kürti, a Rice University chemist, has received a prestigious grant to speed up drug design by simplifying the synthesis of essential precursors. The five-year grant will support research into amines and their derivatives, which are present in most drug molecules. This could lead to more environmentally friendly drug development.
Researchers have created a massive computer model of the coronavirus, which will help design new drugs and vaccines. The model, built by Rommie Amaro's team, contains 200 million atoms and simulates the virus's interaction with human cells.
Researchers at six universities, including UT Austin, are launching a partnership to turn AI 'black boxes' into human-understandable computer code. This will enable solving hitherto unsolvable problems in fields like drug design and cognitive science.
Researchers at the University of Bristol used virtual reality to predict how common medications work on a molecular level. They successfully 'docked' drug molecules into proteins and were able to accurately predict their binding behavior, including for flu and HIV treatments.
Researchers developed a fluorescence-based technique to monitor single molecules, accelerating structural biology and potentially aiding in structure-guided drug design. The technique uses FRET to visualize biomolecules with unprecedented spatial and temporal resolution.
A team of Clemson University researchers identified the function of a specific protein in three related parasites that cause African sleeping sickness, Chagas disease, and Leishmaniasis. The discovery provides insights into how these parasites differ from humans, shedding light on potential drug targets.
Scientists have determined the 3D atomic structure of a key enzyme complex in paramyxoviruses, a family of RNA viruses that includes measles, mumps, human parainfluenza and respiratory syncytial virus (RSV). This discovery could lead to the development of new antiviral drugs for these viruses as well as coronavirus.
Researchers have identified four novel genes related to glucose metabolism that appear to explain unexplained low blood sugar in at least four families. The discovery may lead to the development of a novel drug against diabetes. However, more studies are needed to confirm the exact functional significance of these genetic mutations.
A study on globular glial tauopathy reveals that phosphate groups are not unique to tau protein and can lead to dysfunction in other proteins. Glial cells also play a crucial role in the disease's progression by facilitating the spread of protein inclusions. This research sheds light on potential new drug targets to stop disease progre...
Researchers at the University of Minnesota are developing a new device to administer a recently developed antidote for cyanide poisoning, which could save lives in mass-casualty settings. The autoinjector, designed by Windgap Medical, would deliver a single dose of sulfanegen, an antidote that takes effect within minutes.
Scientists created artificial organisms by combining contractile and passive tissues, achieving high-performing candidates that matched predicted behaviors. The developed method can be applied to designing living machines for various applications.
Researchers have identified two distinct types of antibiotics produced by bacteria that target the same cell wall component, offering a promising approach to combatting antimicrobial resistance. The discovery provides chemical blueprints for pharmaceutical chemists to design new, effective drugs.
A risk management program for opioids may not be effective due to design and execution flaws, according to a Johns Hopkins Bloomberg School of Public Health study. The program's educational materials were consistent with FDA guidelines, but assessments of its impact were often inadequate.
A new study found that VA patients are less likely to skip medications and more likely to afford them compared to non-VA patients. The VA's pharmacy benefit model could be a key to making prescription drugs universally affordable.
Researchers aim to understand how biomolecules fold and interact to inform better drug design. The lab combines computer programming with biochemistry to model protein folding, nucleic acid dynamics, and lipid interactions.
Scientists have determined the structure of the B-Raf protein, which is responsible for about 50% of melanomas. The study reveals an asymmetric organization of the complex, enabling asymmetric activation of the B-Raf dimer, a mechanism that explains the origin of paradoxical activation by small molecule inhibitors.
A working group of medical organizations analyzed 29 pivotal phase III trials for disease-modifying drugs in MS, finding that patient symptoms and quality of life were often not considered. They suggest improving studies by focusing on patient-reported outcomes and long-term treatment effects.
Researchers have uncovered the near atomic-level structure of a calcium homeostasis modulator, a protein crucial in processing taste stimuli and mitigating brain cell toxicity. This discovery may lead to novel medications for CALHM-related disorders, including Alzheimer's disease and stroke.
Researchers have developed a deep machine learning algorithm that can predict the quantum states of molecules, enabling faster design of drug molecules and new materials. The algorithm can process complex quantum chemical data in seconds on a laptop or mobile phone, revolutionizing computational chemistry and molecular physics.
Researchers developed a retinal hyperspectral imaging technique to detect early signs of Alzheimer's disease. The test scans the retina for biochemical changes associated with the disease, potentially identifying high-risk individuals and facilitating interventions.
Scientists designed a novel approach to create stable and predictable antibody drug conjugates (ADCs) using computational docking molecular simulations. The new therapy, called MAGNET-ADC, can deliver cancer drugs specifically to tumor tissue with reduced toxicity.
A crowdsourcing game called Foldit allows players to design protein structures that are reproduced in labs, showing their accuracy. Researchers also discovered how cooking affects the gut microbiome and found a new material to remove toxic sulfur dioxide gas.
Researchers have created a synthetic abscisic acid (ABA) mimic, opabactin, nearly 10 times more effective in manipulating crop water use than natural ABA. The molecule demonstrates high potency in wheat and tomato plants and provides long-lasting protection against underwatering.