Articles tagged with Drug Design
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.
The October issue of SLAS Discovery features a two-part special issue on membrane proteins, highlighting the importance of these targets for novel drug design. The issue includes reviews and original research papers on various aspects of membrane protein biology, such as targeting specific transporters and channels.
Researchers developed a customized drug treatment that targets a single child's unique mutation, slowing disease progression and stabilizing symptoms. The 'n of 1' clinical trial was completed in less than a year, offering hope for future personalized treatments.
Researchers at Cornell University have solved the three-dimensional structure of a protein complex involved in vertebrate vision at atomic resolution, revealing how signals from photons are amplified in the eye. The study provides insights into G-protein-coupled receptors and their role in human vision, with potential implications for ...
Researchers have developed a new drug delivery strategy targeting K-Ras proteins, responsible for aggressive and untreatable cancers. The approach uses FTase and GGTase I inhibitors to disrupt the lipid modification of mutated K-Ras, blocking its proliferation.
Schistosomiasis, a parasitic disease affecting 200 million people worldwide, can't be cured with current approaches due to poverty's role. Researchers found that mass drug administration programs fail to eradicate the disease, as treated individuals re-expose themselves to contamination.
Researchers at Insilico Medicine have developed a new molecular descriptor, MCE-18, which estimates molecular complexity and defines the evolution of small molecules in medicinal chemistry. The study reveals that modern drug development is becoming more qualitative and smarter, with higher degrees of 3D complexity.
Researchers have developed effective activators for the bitter taste receptor TAS2R14, which could have significant health effects. The receptors play a role in the human immune system and are found on lung and testicle cells.
A new, more effective influenza vaccine is being tested in the US, aiming to improve seasonal flu shot effectiveness. The vaccine uses adjuvants to enhance protection against infection, with a technology designed by artificial intelligence.
Boehringer Ingelheim and the University of Dundee have extended their collaboration to develop novel protein degradation medicines targeting cancer-causing proteins. The structure-based design approach has yielded a highly potent and selective drug candidate, making it freely available via Boehringer Ingelheim's open innovation portal.
The June issue of SLAS Technology introduces a new sample management collection, enabling the use of disease-relevant cells and tissues in miniaturized biology. This shift reduces drug discovery attrition by mimicking the disease state more effectively.
Researchers at University of Queensland discover a way to stop inflammation by inhibiting the inflammasome protein complex. This breakthrough could lead to the design of new anti-inflammatory drugs, informing treatment for chronic inflammatory diseases such as Parkinson's and Alzheimer's.
A new study confirms grapefruit juice prolongs the QT interval, posing a risk to patients with congenital long QT syndrome and those taking QT-prolonging medications. The findings call for stronger warnings to protect these patient groups.
A new digital filter approach aims to improve chemical measurements, enabling faster drug development and clinical trials. The technology, developed by Purdue University professor Garth Simpson, uses non-negative matrix factorization to analyze large data sets and remove timing artifacts.
Researchers have identified a promising compound, golvatinib, that inhibits hepatitis A virus infection. The discovery was made possible by combining high-resolution cryogenic electron microscopy and molecular modeling to understand the structural basis of neutralization.
Researchers have developed 3D models of the two melatonin receptors, MT1 and MT2, which will help design drugs that interact only with these receptors, reducing side effects. The findings could lead to new treatments for sleep disorders, diabetes, cancers, and other health issues affected by melatonin.
A new mathematical model could be key to designing effective therapies for brain disorders by quantifying the bias of biological signals through G-protein-coupled receptors. The model enables the discovery and development of drugs that are agonist, neutral antagonist, and inverse antagonist.
Rice University scientists have developed a novel method to incorporate nitrogen into molecules, bypassing traditional multi-step processes. This breakthrough enables the quick and efficient production of valuable alpha-aminoketones, which are crucial for drug design and synthesis.
The OCTN2 transporter plays a vital role in maintaining carnitine homeostasis, and its deficiency can cause severe muscle pathology. The OCTN1 transporter is associated with inflammatory diseases, such as Crohn's disease, and may have anti-inflammatory properties.
Researchers at LSTM and Imperial College London have designed drugs that target the receptors of human cells to combat flu pandemics. The engineered biologicals block interactions between influenza viruses and human cells, offering a potential solution to deadly strains.