Articles tagged with Drug Design
A new study published in eLife reveals the folding speed limit of helical membrane proteins using a robust single-molecule tweezer method. The findings provide unprecedented insights into structural states, kinetics, and energy barrier properties, offering valuable guidance for advancing pharmaceutical research and design.
Scientists have extended a powerful molecule-building method to the broad class of chemicals known as alcohols, enabling the transformation of simple alcohols into useful molecules. The new approach uses weak interactions between ligands and starting molecules, similar to those used by enzymes in nature.
Researchers developed a liver-targeting drug that reversed obesity and lowered cholesterol in obese mice by delivering the drug via nanogel. The treatment, which was administered intraperitoneally, effectively normalized weight and reduced cholesterol levels despite continued high-fat diet consumption.
A new nanogel-based carrier delivers a synthetic thyroid hormone mimick to liver cells, resulting in weight loss and improved cholesterol levels. The treatment also resolves liver inflammation with minimal side effects, offering potential for other liver-based diseases.
Scientists at Oak Ridge National Laboratory are developing new cancer treatments that target the metabolic pathway hijacked by cancer cells. Using neutrons and x-rays, researchers mapped the enzyme structure to design roadblocks along the pathway.
A new digital headset can detect subtle forces exerted on the skull as the heart contracts, revealing brain changes even in athletes whose symptoms have subsided. The device could help clinicians and coaches make more informed decisions about when athletes are ready to return to play after a concussion.
Researchers at TUM develop an RNA agent for a lung spray that slows macrophage activity, reducing lung inflammation and fibrosis. The active substance RCS-21 is delivered via an inhaler through a special sugar molecule, showing promise in treating acute inflammatory lung damage.
Researchers at Penn State have discovered a safe and efficient way to create cyclopropanes, key features in many drugs, using a previously undescribed chemical process. The new method uses visible light and common ingredients to transform alkenes into cyclopropanes with no carbene intermediate.
Insilico Medicine's inClinico platform uses generative AI to predict Phase II to Phase III clinical trial success with an accuracy of 79%. The tool has been validated in various studies and can provide valuable insights for investors and biotech/pharma companies.
Deep learning methods significantly improved protein design success rates by 10-fold using AI-augmented pipelines and machine learning software tools AlphaFold 2 and RoseTTA fold. The study successfully generated accurate models of protein structures, paving the way for new discoveries in fields like cancer and COVID-19 research.
Researchers at Insilico Medicine discovered novel inhibitors for salt-inducible kinase 2 (SIK2), a potential target for anti-inflammation and anti-cancer therapy. The findings were published in the July 13 edition of Bioorganic & Medicinal Chemistry, demonstrating the power of Insilico's Pharma.AI platform.
A new drug formulation designed for treating children with HIV has shown safety, tolerability, and effectiveness in a study published in The Lancet HIV. The formulation contains three medications and was found to suppress HIV levels below 200 copies/mL in 98% of participants.
Researchers at Queensland University of Technology have developed a new approach to designing molecular ON-OFF switches based on proteins, which can be used in various biotechnological and biomedical applications. The novel technique allows for faster and more accurate diagnostic tests for detecting diseases and monitoring water quality.
Scientists have teamed up to improve drug delivery by designing more effective lipid nanoparticles. Their latest study documents how high-throughput workflows can produce and characterize LNPs at record speed, with neatly ordered structures leading to better silencing of faulty genes in human neurons.
Scientists have gained high-res structural insights into a key bacterial enzyme to develop new drugs that target its weaknesses and suppress disease-causing bacteria. The enzyme Lnt is not found in humans and has huge potential as a therapeutic target with fewer side effects for patients.
Researchers from Kyoto University developed a microchip using human iPS cells to measure transport capacity of membrane proteins, potentially giving test animals respite. The model simulates glucose reabsorption and drug excretion in renal proximal tubules, enabling patient-specific disease modeling and personalized medicine studies.
Scientists create optically controllable liposomes called LiDLs, which can selectively release contents inside cells upon exposure to acidic pH induced by green light. The researchers demonstrated that LiDLs efficiently deliver substances without causing side effects, showcasing exceptional extracellular stability.
Researchers from McGill University and Ontario Tech University examine the drivers of specialty drug diffusion. They propose a framework that suggests clinical studies affect the diffusion through a multi-stage scientific evidence production process. The study finds that marketing activities have no significant effect on prescriptions.
Researchers developed a mass spectrometry method to analyze molecular glues and assess their relative strengths. The technique enables the elucidation of mechanisms through which these molecules stabilize protein interactions.
Researchers at Ohio State University developed an AI framework called G2 Retro to automatically generate chemical reactions for molecules. The framework was shown to cover a vast range of possible reactions and accurately predict the best synthesis routes, offering more efficient drug design options.
AI enhances drug discovery by analyzing abundant data, identifying new targets and designing effective treatments, significantly reducing cycle time and costs. AI also improves clinical trial design and post-market surveillance, leading to safer and more personalized medications.
The new method enables the synthesis of BCBs with unprecedented ease through a formal [2+2] cycloaddition, achieving regioselectivity and expanding chemists' access to diverse BCB scaffolds. This breakthrough addresses the challenges of BCB synthesis and offers a promising route for pharmaceutical applications.
Researchers have developed a modular system to recognize chiral molecules, which could lead to more effective methods of separating enantiomers in drugs. The system uses metallopolymers with chirality to sense two enantiomeric molecules through electrochemical interactions.
Scientists have developed a new method to deliver genetic information to stem cells using nanoparticles coated with a specific polymer, enabling more efficient control over cellular differentiation. This innovation has the potential to improve the efficiency and effectiveness of regenerative medicine treatments.
Researchers have developed a system that uses generative diffusion to create new proteins, advancing the field of generative biology. The system, called ProteinSGM, learns from image representations to generate fully new proteins, which are biophysically real and functional.
Researchers at RMIT University have designed a new oral capsule that can deliver insulin and other protein drugs in a pain-free manner. The technology has shown promising results in pre-clinical studies, with good absorption rates for slow-acting insulin and potential for dosing over specific time periods.
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.