Articles tagged with Drug Design
Researchers at Argonne National Laboratory and University of Chicago developed a hybrid simulation process using IBM quantum computers to solve electronic structure problems. The new method uses classical processing to mitigate noise generated by the quantum computer, paving the way for future improvements.
A novel database, CycPeptMPDB, has been created to facilitate the development of drugs based on cyclic peptides. The database contains information on thousands of cyclic peptides and their membrane permeability values, enabling researchers to select candidate peptides that can penetrate human cell membranes.
Researchers from Tokyo University of Science reveal the crystal structure of centromere-associated protein E (CENP-E), a promising target for inhibitor therapy. The discovery is expected to facilitate the development of anticancer drugs with fewer adverse effects on patients.
Researchers at Colorado State University have created a synthetic molecule with an asymmetric oxygen atom that remains stable and nonreactive. This feat is significant because chiral molecules can have drastically different properties and are crucial in fields like drug discovery and materials engineering.
A team of scientists has designed a molecule that targets the PLpro enzyme in SARS-CoV-2, limiting its replication and hampering the host's immune response. The covalent inhibitor shows promise as a new treatment for COVID-19 and other viral diseases.
Scientists from Tokyo Medical and Dental University find that antibody fragments encapsulated in nanomicelles can reduce toxic Aβ species in the brain of an Alzheimer's disease model mouse. This breakthrough delivers treatment to where it is needed most, potentially slowing AD progression.
Researchers developed synthetic peptide nanonets that selectively entrap bacteria, rendering them vulnerable to antimicrobial components. The nanonets displayed both trapping and killing functionalities, demonstrating potential as an anti-infective strategy.
Researchers utilized the Chemistry42 platform to generate novel molecular structures and identified a hit molecule for CDK20, a promising target for hepatocellular carcinoma. The platform's customizable reward function and generative models enabled efficient design and optimization of molecules.
Researchers developed a 'scanning and direct derivatization' method to target polymyxin, an antibiotic of last resort, for treating diseases resistant to conventional drugs. The method generated hundreds of peptide derivatives with varying effects, accelerating drug development.
Scientists at MIT have designed a novel nanoparticle platform that can deliver optimal ratios of multiple cancer drugs, leading to enhanced efficacy and reduced side effects. The bottlebrush-shaped particles can be loaded with varying concentrations of drugs, enabling the precise delivery of synergistic combinations.
Researchers from UTSA and UT Health San Antonio are developing compounds that target the estrogen receptor-beta, which suppresses cancer growth. The goal is to identify a novel ER-beta agonist with potential as a therapeutic strategy for treating GBM in patients.
Researchers successfully applied AlphaFold AI to an end-to-end platform, discovering a novel target and developing a potent hit molecule for liver cancer. The study demonstrates the potential of AI-powered drug discovery to accelerate treatment development.
A new study uses serial femtosecond X-ray crystallography to reveal the structure of NendoU protein at room temperature. The resulting high-resolution image shows that the protein's flexibility plays a crucial role in its functional mechanism, which is essential for designing antiviral drugs against SARS-CoV-2.
Researchers designed a new long-acting injectable drug formulation using machine learning algorithms, achieving a slow-release rate in just one iteration. The study demonstrates the potential for machine learning to accelerate the development of innovative drug delivery technologies.
Researchers at Hokkaido University have developed a new class of antibacterial compounds targeting MraY, effective against MRSA and VRE. The findings provide a promising lead for the development of more effective antibiotics against multidrug-resistant bacteria.
Patent thickets and evergreening strategies hinder generic competition, leading to higher brand name drug prices. Generic entry can drop prices by 90%, affecting patient welfare. Patent expert Sean Tu advocates for a balanced patent system that promotes innovation while preventing monopolies.
A team of researchers at Tokyo Medical and Dental University has designed and synthesized novel compounds that have the potential to be effective drugs against COVID-19. The compounds target the main protease enzyme of the SARS-CoV-2 virus, which is essential for viral replication.
Researchers at UCSF and Arc Institute have discovered a cellular uptake pathway for larger drug molecules composed of linked subunits. This knowledge can be harnessed to create new drugs that are efficiently taken up by target cells, overcoming a fundamental challenge in drug discovery.
Using an AI, researchers successfully designed synthetic DNA that controls protein production in cells. The technology can speed up the development of vaccines, drugs for severe diseases, and alternative food proteins.
Researchers identified four partially hidden binding pockets on the SARS-CoV-2 virus's Nsp1 protein that could be targeted with drugs. These pockets are found to halt virus replication and prevent immune system shut-down, providing a promising lead for future coronavirus treatments.
Experts in RNA biology and drug design will gather for a two-day symposium on the state of the science that is changing preventive medicine. The event features confirmed speakers known for their advances in RNA biology and drug discovery, including mRNA vaccine success against COVID-19.
Researchers at MIT have created biomedical devices made from aluminum that can be disintegrated by exposing them to a liquid metal called eutectic gallium-indium. This process could eliminate the need for surgical or endoscopic procedures to remove medical devices, such as staples and stents.
A randomized study compared the effects of torsemide and furosemide in people with heart failure. The study found that both loop diuretics were effective in reducing death and hospitalization rates, with no significant clinical difference between the two medications.
Researchers have designed DNA-based transporters that can deliver precise concentrations of drugs, potentially improving cancer treatment. These nanotransporters can also be programmed to prolong the effect of a drug and minimize its dosage, reducing side effects.
Researchers at Osaka University have discovered the spatial characteristics of an efflux pump that helps bacteria resist antibiotics. By analyzing a specific inhibitor's binding site, they found bulky mutations can prevent the inhibitor from working, offering hope for developing new countermeasures to combat antibiotic resistance.
Researchers have developed a drug compound that stops cancer cell growth in mice with little effect on normal healthy cells, making it potentially nontoxic for patients. The therapy targets the epidermal growth factor receptor gene, which is overexpressed in about half of all triple-negative breast cancer cases.
A new study in Cell Systems explores the benefits of using multiple data types in drug discovery. Gene expression and cell morphology provide complementary information for drug prioritization, advancing drug discovery, functional genomics, and precision medicine.
Researchers from University of South Australia found that porous silica can prevent fats and carbohydrates from being adsorbed in the body. Engineered particles of purified sand are designed to soak up digestive enzymes, fats, and sugars within the gastrointestinal tract.
Researchers have designed a potential therapeutic that dampens the activity of regulatory T cells, which can prevent the immune system from unleashing its full potential against tumor cells. The molecule, known as FOX3P, acts as a transcription factor for many Treg genes but isn't vital for other types of T cells.
Researchers developed a new machine-learning approach to classify macrophages, which are key immune cells involved in pro- or anti-inflammatory responses. This technology could be used as a diagnosis tool or to highlight the role of specific cell types in disease environments.
Pharmaceutical contamination poses significant risks to ecosystems due to the widespread use of medicines in humans and animals. Researchers emphasize the need for greener drug design, improved wastewater management, and responsible use of drugs.
A recent study led by Dr. Luis Cuello and Alain J. Labro found that a known Shaker channel mutation differs structurally from its human counterparts, with implications for drug development and ion transport mechanisms. The research reveals a unique conformation of the W434F mutant that is distinct from wild-type channels.
Scientists explore the dynamics of soft materials like toothpaste and hair gel using X-ray photon correlation spectroscopy (XPCS). The technique reveals microscopic dynamics and helps understand properties like viscosity and elasticity. Insights gained can aid in designing consumer products, nanotechnologies, and drug delivery systems.
Researchers from Xi'an Jiaotong-Liverpool University found that brain stimulation combined with a nose spray containing nanoparticles can improve recovery after ischemic stroke. The treatment increased cognitive and motor functions, and weighed more quickly than those treated with TMS alone.
Researchers developed an AI-based screening method that models drug and target protein interactions using natural language processing techniques. The technique achieved high accuracy in identifying promising drug candidates, which can accelerate the exploration of new medicines and repurpose existing ones.
Using artificial intelligence, researchers from Tufts University have devised rules for faster and more effective identification of potential new drug cocktails against tuberculosis. The study developed a set of design principles to assemble drug combinations, reducing the amount of testing needed before moving to further study.
A University of the Basque Country team has successfully produced starch-based pharmaceutical tablets using 3D printing technology. The tablets display varying release properties depending on the type of starch used, offering promising solutions for personalized medicine and tailored drug delivery.
The study found that metformin lowers the odds of emergency department visits, hospitalizations, or death due to COVID-19 by over 40 percent. Metformin also showed a significant reduction in serious outcomes when prescribed early in the onset of symptoms.
Researchers used x-ray crystallography to study the main protease of SARS-CoV-2 at various temperatures, revealing subtle conformational changes and potential targets for drug design. These findings may inspire the development of new antiviral drugs to counteract COVID-19 and prevent future pandemics.
The new approach enables chemists to synthesize novel, potentially pharmaceutically relevant structures that were previously difficult to synthesize. The techniques employ directing templates that efficiently direct CH functionalization at desired sites.
Researchers from the University of Tokyo have identified the Wnt6 morphogen as a crucial regulator of heart development in vertebrates. The study used mathematical modeling and experiments to understand how Wnt6 morphogen distribution is regulated, with potential implications for drug design and tissue repair.
A new study uses a biomimetic in-silico simulator to investigate the effect of body posture and stomach motility on oral drug bioavailability. The simulation reveals that stomach contractions can induce pressure, generating complex pill trajectories and affecting drug dissolution rates.
The research team will analyze the remaining two enzymes necessary for riboflavin production and build a 'riboflavinator' in a test tube. This understanding could lead to improved methods for treating diseases and improving public health.
A team of MIT engineers and collaborators have devised a way to overcome the foreign body response, forming a thick layer of scar tissue that blocks insulin release. The device is repeatedly inflated and deflated for five minutes every 12 hours, preventing immune cells from accumulating around it.
Researchers at Nanyang Technological University in Singapore have developed a series of chemical-based compounds that could be potential drug candidates for treating pulmonary tuberculosis. The compounds were licensed by US-based Neuro-Horizon Pharma LLC for commercialization.
Researchers developed a mathematical model to predict the efficiency of nanoparticle delivery into cells, particularly in stem cells. They found that nanoparticles become trapped in bubble-like vesicles, preventing them from reaching their targets.
MIT researchers create microparticles that release their payload at different times, enabling self-boosting vaccines. The particles degrade over time and break down once released, allowing for potential use in regions with limited access to medical care.
Researchers at University of Essex found no benefit from oxytocin administration on healthy men's ability to recognize emotions. Computer-based emotional training programs proved more effective in improving emotion recognition and mental health.
Researchers at Aarhus University have developed an easy and inexpensive method for linking molecules to DNA sequences with desired functions. The method uses sulfonyl azides to introduce various functionalities, avoiding the need for expensive and unstable special phosphoramidites.
Researchers at Karolinska Institutet have improved the ability of a protein to repair oxidative DNA damage, creating a new drug development concept. The technique can lead to improved treatments for diseases involving oxidative stress.
Researchers at Rice University have developed a chemical process that can add two distinct functional groups to single alkenes, a breakthrough in drug design and materials science. The process uses manganese catalysts and photocalysts to enable radical ligand transfer, allowing for the creation of unique molecules.
Researchers at Chalmers University of Technology have developed a groundbreaking microscopy technique that allows for the study of proteins, DNA, and other biological particles in their natural state. This innovation enables earlier detection of promising drug candidates and provides valuable insights into cell communication processes.
Researchers have identified glycans in mucus that can prevent Candida albicans from causing infection. These molecules can be used to develop new antifungal medicines or make disease-causing fungus more susceptible to existing drugs.
A team of researchers from Waseda University developed a novel solution to efficiently solve complex optimization problems using Ising machines. Their hybrid algorithm reduces residual energy and reaches more optimal results in shorter time, increasing the machine's applicability across industries and sustainability practices.
The UK's Joint Committee on Vaccination and Immunisation advises that COVID vaccines should be offered to 5–11-year-old children, but deem immunization as non-essential. Dr Hamid Merchant explains why current vaccines are not suitable for children due to efficacy and safety concerns.
A global effort has been launched to create a digital twin of the human immune system, inspired by the COVID-19 pandemic. This 'digital twin' could enable precision medicine for various ailments, including cancer and autoimmune diseases.
A Texas A&M AgriLife team has described several protein structures of the C1 domain of protein kinase C, providing a reliable guide for designing drug candidates. The research sheds light on how C1 domains bind ligands and could lead to new treatments for diseases such as Alzheimer's, AIDS, and cancer.
This study analyzed supportive evidence for FDA approvals of 49 novel drugs in 2020. The study's findings provide insight into the key design characteristics of pivotal trials supporting these drug approvals.
A global study found a combination of two drugs dramatically reduces the chances of suffering an asthma attack. The combination of albuterol and budesonide lowers the number of sudden episodes of shortness of breath, wheezing, and coughing in patients.
Researchers found that targeting both tumor and lymph node microenvironments with nanomedicine improves treatment response for metastatic triple negative breast cancer. Long-term tumor remission was achieved in mice models using nanoparticles to deliver immune-modulating drugs.