Articles tagged with Drug Design
Researchers have designed a fast-acting injectable insulin based on the venom of the Conus kinoshitai marine snail, which doesn't form clusters like human insulin. The new hybrid insulin holds promise for better diabetes control with faster action and reduced clustering.
Researchers at the University of Bath have developed a new coating method for soft robots that allows them to change shape and movement through human-controlled activity. This breakthrough in active matter could lead to the creation of machines governed by individual units that cooperate to determine movement and function.
A UC Riverside-led team developed a theory and performed simulations to understand how viruses package their genetic material. The research reveals that capsid proteins are inclined to form shells around viral RNAs due to lower stress distribution, which can aid in designing nanocontainers for drug delivery.
Researchers from CCDC, Exscientia, and Oxford University have developed an automated method for informing the design of compound selectivity across protein families. The 'Hotspot API' uses ensemble hotspot maps to quantify the propensity for compounds to exploit interactions in preferred binding sites.
A new form of drug delivery microparticle mimics the properties of a red blood cell, enabling controlled release of drugs and targeting specific destinations. The goal is to bypass the body's filtration systems, allowing for improved efficacy and reduced negative side effects.
Pharmaceutical firms are working towards using machine learning to analyze vast stores of data, developing models that evolve and improve as the data are processed. However, experts agree that a fully functional end-to-end approach is still a ways off due to biology's complexity.
A recent study has shed light on the protein structure that helps bacteria pump toxic molecules out of their cells, contributing to drug resistance. The researchers found that as a pH change occurs, the protein's channel opens and closes in a specific way, allowing the transport of toxic compounds.
Codiak BioSciences' exoASO-STAT6 demonstrates potent anti-tumor efficacy by reprogramming tumor-associated macrophages to an M1 phenotype, showing promise as a monotherapy candidate for hepatocellular carcinomas and other cancers. The company plans to initiate Phase 1 clinical trials in the first half of 2022.
Researchers discovered how a single mutation in an enzyme enables bacteria to evade antibiotics by using mirrored structures. This finding has implications for developing more resilient inhibitors and proactive drug designs.
Recent advances in AI for drug design have shown promising results, but further improvement is needed to translate early successes into effective drugs. Active learning and explainable AI hold the key to harnessing data value and designing correct molecules.
Researchers have solved atomic-level structures of the muscle-type nicotinic acetylcholine receptor, a crucial step in understanding its function. The new findings could lead to breakthroughs in treating neurological disorders such as congenital myasthenic syndrome and myasthenia gravis.
Researchers at NTU Singapore have developed a new method to generate sulphur pharmacophores, which are crucial for drug discovery. The method uses a catalyst called pentanidium and can produce multiple variations of pharmacophores, making the process more efficient and fruitful.
Scientists at Stanford University and SLAC National Accelerator Laboratory have created a molecular cage to study the structure of KIX, a protein used by AML cancer cells. The technique has successfully imaged KIX with cryo-EM, revealing new insights into its function and potential targets for therapy.
Researchers at Uppsala University have designed a molecule that inhibits the replication of coronaviruses, including the new variant, with great potential for developing an antiviral drug. The molecule has been shown to be effective against both old and new variants, offering hope for treatment options.
Researchers have developed a method to assess drug potential for rare disorders by profiling FDA-approved drugs. The study identified NMD modulators that could potentially treat hundreds of disorders associated with nonsense-mediated RNA decay.
Researchers at Hiroshima University have simplified a potential cancer treatment by removing a complex ring from a natural antibiotic. The modified compound, called lankacyclinone C, still shows promise in killing cancer cells.
Researchers have discovered a new method to predict heart attacks by analyzing the gene expression of foamy macrophages, revealing a person's cardiovascular health. The study found that foamy cells can be both beneficial and detrimental depending on their behavior in individuals with certain conditions.
Localis-rex identifies 32 locale-specific sensor proteins sensing hydroxynonenal, a lipid-derived electrophilic-metabolite, revealing new information on electrophile signaling and its impact on biological processes. The study also highlights the potential for covalent drug design and profiling of drug-sensitive cells.
Researchers identified water molecules' impact on protein dynamics and drug target residence time, suggesting that a long target residence time can be important for drug efficacy. This understanding enables more rational drug design in the early stages of drug discovery projects.
Lab tests show current anti-COVID pills remain effective against omicron, but available antibody therapies are substantially less effective. Researchers tested various treatments and found that some antibodies have lost their ability to neutralize omicron at realistic dosages.
A retrospective analysis of 13 clinical trials found that most combination therapies involving immune checkpoint inhibitors worked due to independent drug action, rather than synergy or additivity. This discovery has implications for cancer clinical trial design and may help improve treatment outcomes.
Researchers devised a novel approach to unify quality assessment of generic drugs developed through different processes. The 'population pharmaceutical quality assessment' method uses computational modeling to evaluate process information, providing a scientific tool for objective quality consistency evaluation.
A new study reveals that flexibility in peptides used to treat Type 2 diabetes may be key to their effectiveness. The research found that a peptide called GLP-1 can switch between two shapes, maximizing its potency and activating insulin release from the pancreas.
Researchers at PSI have developed a platform to measure biased signalling in G protein-coupled receptors (GPCRs), enabling selective therapeutic effects and fewer side effects. By testing specially designed bivalent ligands, they can bias signalling towards desired pathways.
A new study detected designer drugs like bath salts and eutylone in wastewater samples from 10 countries over the New Year. The study found that New Zealand consumed the highest loads of NPS, with high levels of eutylone also detected in Australia and Canada.
Researchers at Lawrence Berkeley National Laboratory have developed water-walking liquid robots that can retrieve and deliver precious chemicals autonomously. The robots use chemistry to control buoyancy and do not require electrical energy, making them ideal for applications such as chemical synthesis and drug delivery.
Researchers from the University of Copenhagen have discovered a natural substance, a flavonoid, that can inhibit cancer cells' ability to defend themselves against chemotherapy by targeting efflux pumps. This could lead to more effective treatment and potentially even combat antibiotic resistance.
The WVU-led Dolly Sods GPU cluster enables researchers to accelerate computational research in fields like drug development, interstellar phenomena, and biometrics. The cluster will facilitate the analysis of massive datasets and enable real-time processing of signals from satellites in space.
Researchers at Hebrew University of Jerusalem discover a 'disrupted' state in bacteria that resists current antibiotics, requiring new pharmacological agents to combat. The breakthrough model predicts bacterial population responses to treatments, offering avenues for better treatments against cancer cells.
Researchers developed a predictive model that maps electric activity of mouse, rabbit, and human cardiac cells, allowing translation of findings across species. The model is expected to accelerate drug development and improve understanding of disease mechanisms.
Research in mice shows how diet affects immunity through a specific gut microbe. The study reveals that dietary amino acids trigger the release of metabolic byproducts from gut bacteria, modulating immune function and leading to inflammation.
A Rice University undergraduate student and her mentor have synthesized the first molecule found in poppies, setigerumine I, using a three-step process at room temperature. The environmentally friendly method produced 20 milligrams of the rare extract, which could be a potential precursor for non-addictive painkillers.
Researchers designed a fast and efficient way to determine Cilostazol's concentration using molecularly imprinted polymers. The sensor works like a three-dimensional shape puzzle, selectively binding to the target molecule.
A new study reveals that iboxamycin effectively fights both gram-negative and gram-positive drug-resistant bacteria in mouse models. The researchers discovered the molecular mechanism that allows this drug to overcome resistance, which is important for developing new antibiotics.
Rice chemist Julian West and graduate student Yen-Chu Lu discovered manganese as a more efficient catalyst for synthesizing fluoroketones, precursor molecules for drugs. The use of manganese reduces material costs and simplifies purification.
A novel hybrid acoustophoresis and dielectrophoresis technology has been developed for precise sorting of submicron bioparticles, including extracellular vesicles. The technology uses simultaneous acoustic and electric force fields to separate EVs with high purity and efficiency.
Researchers at Purdue University have successfully reversed pancreatic cancer progression in a new model called the acinus, which produces digestive enzymes. The study found that reactivating the PTF1a gene in cancerous cells converted them back into normal cells, revealing a potential path to treating pancreatic cancer.
Researchers at Uppsala University have designed new antibodies that bind to both large and small aggregates of the amyloid-beta protein, potentially providing a more effective treatment for Alzheimer's disease. The new antibody format is stronger in binding to clumps and can also target smaller aggregates.
Researchers developed an Internet information system, virusMED, to provide a comprehensive picture of viruses' most important regions. The database contains over 800 strains from 75 different families, including SARS-CoV-2, influenza, Ebola, and HIV-1, enabling scientists to respond quickly and effectively against the next pathogen.
Researchers have developed an AI-powered platform that allows scientists to grow virtual tumors and optimize nanoparticle designs using artificial intelligence. The new EVONANO platform has the potential to improve targeted cancer treatments, enabling personalized therapies for individual patients.
Bioengineer Kevin McHugh is developing a platform to improve the performance of injectable drugs, which often release diminishing amounts of medication over time. The goal is to create predictable, long-lasting delivery systems for better patient outcomes and reduced dosing frequency.
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.