ASMS screening

Hepatitis C virus (HCV) is a hepatotropic enveloped positive- strand RNA virus (family Flaviviridae) that infects the parenchymal cells of the liver. HCV infection is a significant public health burden. Globally, an estimated 71 million people have chronic hepatitis C virus infection. A significant number of those who are chronically infected will develop cirrhosis or liver cancer. To date, there is no vaccine against HCV, and combination pegylated alpha interferon (pIFN-) and ribavirin, the main standard-of-care treatment for HCV, is effective in only a subset of patients and is associated with a wide spectrum of toxic side effects and complications. More recently, new therapeutic approaches that target essential components of the HCV life cycle have been developed, including direct-acting antiviral (DAA) that specifically block a viral enzyme or functional protein and host-targeted agents (HTA) that block interactions between host proteins and viral components that are essential to the viral life cycle. However, the genetic diversity of HCV viruses and the stage of liver disease (i.e., cirrhosis) are revealing themselves as obstacles for effective, pan-genotypic treatments. There still exists a need for the discovery and development of new HCV inhibitors. In particular, since the future of HCV therapy will likely consist of a cocktail approach using multiple inhibitors that target different steps of infection, new antivirals targeting all steps of the viral infection cycle.

MCE offers a unique collection of 394 compounds with identified and potential anti-HCV activity. MCE Anti- Hepatitis C Virus Compound Library is a useful tool for discovery new anti-HCV drugs and other anti-infection research.

Glycolysis is a series of metabolic processes by which one molecule of glucose is catabolized to two molecules of pyruvate with a net gain of two ATP. Glycolysis takes place in 10 steps and catalyzed by a series of enzyme, such as hexokinase, Glucose-6-phosphate isomerase, Phosphofructokinase, etc. Glycolysis is used by all cells in the body for energy generation.

Most cancer cells exhibit increased glycolysis and use this metabolic pathway for generation of ATP as a main source of their energy supply. This phenomenon is known as the Warburg effect and is considered as one of the most fundamental metabolic alterations during malignant transformation. Because increased aerobic glycolysis is commonly seen in a wide spectrum of human cancers, development of novel glycolytic inhibitors as a new class of anticancer agents is likely to have broad therapeutic applications.

MCE provides a unique collection of 1,379 glycolysis compounds that mainly target hexokinase, glucokinase, enolase, pyruvate kinase, PDHK, etc. MCE Glycolysis Compound Library is a useful tool for glucose metabolism research and anti-cancer drug discovery.

Ferroptosis is a novel type of cell death program that is distinct from apoptosis, necroptosis and autophagy. It is dependent on iron and reactive oxygen species (ROS) and is characterized by lipid peroxidation. As a novel type of cell death, ferroptosis has distinct properties and recognizing functions involved in physical conditions or various diseases including cancers, neurodegenerative diseases, acute renal failure, etc.

MCE carefully collected a unique collection of 1,255 ferroptosis signaling pathway related compounds with ferroptosis-inducing or -inhibitory activity. MCE Ferroptosis Compound Library is a useful tool to study ferroptosis mechanism as well as related diseases.

Research has shown that drugs targeting aging pathways demonstrate promising potential in models of age-related diseases such as Alzheimer's disease, cardiovascular diseases, metabolic syndrome, osteoarthritis, and various malignancies. This suggests that intervening in the biological processes of aging may enable synergistic prevention and treatment of multiple chronic diseases. Against the backdrop of the gradual elucidation of core aging mechanisms-including cellular senescence, telomere attrition, epigenetic dysregulation, and chronic inflammation anti-aging research has shifted from traditional phenotypic interventions toward targeting key pathways that regulate biological age.

The MCE Anti-Aging Compound Library Mini is precisely built upon this cutting-edge concept. It focuses on aging-related targets validated through genetic or functional studies, comprising 381 compounds designed to provide systematic research tools for aging biology and intervention strategy development. The library covers core mechanisms such as mTOR, SIRT, energy metabolism, clearance of senescent cells, optimization of mitochondrial function, and telomere maintenance. For each target, 1-5 compounds with clear activity and strong representativeness have been carefully selected, spanning the entire translational spectrum from preclinical tool molecules to clinically investigational drugs.

Cell proliferation, the increase in cell numbers resulting from cell division, is a complex and tightly regulated process. Cell proliferation is regulated by coordinated entry into the cell cycle, and changes in proliferation are closely linked to disease development. Evolutionary dynamics links tumor growth and progression with cell proliferation, cell death, and mutation rates. In addition, cell proliferation is central to degenerative diseases, the development of which is often accompanied by accelerated multiplication of cancer cells. Therefore, assays of cell proliferation levels are frequently used for laboratory research purposes and increasingly for clinical assessment of tumor aggressiveness and potentially to guide care. It has been shown that multiple key targets are collectively involved in regulating the process of cell proliferation, such as CDK, E2F, pRB, β-Catenin, and others.

MCE collects 3,628 compounds that target and regulate key targets of cell proliferation, which can be used in studies of cell proliferation mechanisms and drug discovery.

The blood-brain barrier (BBB) is the complex network of brain microvessels. It protects the brain from the external bloodstream environment and supplies the brain with the required nutrients for normal function. However, blood-brain barrier is also the obstacle to deliver beneficial drugs to treat CNS (central nervous system) diseases or brain tumors, as it has the least permeable capillaries in the entire body due to physical barriers (tight junctions). Therefore, it is crucial to discover drugs which can cross this barrier for the treatment of brain-based diseases, such as Alzheimer’s disease (AD), Parkinson’s disease (PD) and epilepsy.

MCE offers a unique collection of 1,170 compounds with confirmed CNS-Penetrant property. It’s a useful tool for the discovery of drugs used for brain diseases, such as brain tumors, mental disorders, and neurodegenerative diseases.

Immunity refers to the ability of the body to resist the invasion of pathogenic microorganisms and resist a variety of diseases. Immunocompromised will inevitably lead to a series of diseases. Immunopotentiator are a class of compounds that enhance immune function and induce immune response. Immunopotentiator can activate the proliferation and differentiation of one or more kinds of immune active cells in the body, promote the secretion of lymphocytes, and then enhance the immune function of the body. Immunopotentiator are mainly used in the treatment of tumors, infectious diseases and immunodeficiency diseases. In addition, immunopotentiator are often used as adjuvants in combination with vaccine antigens to enhance the immunogenicity of vaccines.

MCE designs a unique collection of 150 compounds with definite or potential Immunopotentiating effect, mainly targeting the NOD-like Receptor (NLR), Toll-like Receptor (TLR), NF-κB, etc. It is an effective tool for development and research of anti-cancer, anti-infectious diseases and anti-immunodeficiency diseases compounds.

Metabolism is the set of life-sustaining chemical reactions in organisms. Metabolic pathways are enzyme-mediated biochemical reactions that lead to biosynthesis (anabolism) or breakdown (catabolism) of natural product small molecules within a cell or tissue. Acting as catalysts, enzymes are crucial to metabolism - they allow a reaction to proceed more rapidly - and they also allow the regulation of the rate of a metabolic reaction. Proteases are used throughout an organism for various metabolic processes. Proteases control a great variety of physiological processes that are critical for life, including the immune response, cell cycle, cell death, wound healing, food digestion, and protein and organelle recycling. Imbalances in metabolic activities have been found to be critical in a number of pathologies, such as cardiovascular diseases, inflammation, cancer, and neurodegenerative diseases.

MCE designs a unique collection of 7,360 Metabolism/Protease-related small molecules that act as a useful tool for drug discovery of metabolism-related diseases.

Ovarian cancer is the most common cause of death in female genital malignancies, with the highest mortality rate in female genital malignancies. It is characterized by difficulty in detection in the early stage of the disease, high recurrence rate and poor prognosis. In fact, ovarian cancer includes many pathologic types. It is usually divided into epithelial ovarian cancer, malignant germ cell tumors and sex cord stromal tumors, of which epithelial ovarian cancer is the most dominant form. Clinical treatment of ovarian cancer prioritizes surgery combined with paclitaxel chemotherapy. However, due to the spread and drug resistance of tumor cells, the recurrence of ovarian cancer is high. In this case, combined with traditional methods, the development of new therapeutic agents can help to improve the treatment effect of ovarian cancer.

MCE designs a unique collection of 2,967 compounds with definite or potential anti-ovarian cancer activity, which mainly targeting the main targets of ovarian cancer such as PARP, ATM/ATR, VEGFR and HIF/HIF Prolyl-Hydroxylase, etc. It is an essential tool for development and research of anti-ovarian compounds.

Chinese herbal therapy is an important part of Traditional Chinese Medicine (TCM). It has been used for centuries in China, where herbs are considered fundamental therapy for many acute and chronic conditions. Many studies indicated TCM exerted an overall regulatory effect via multi-component and multi-target network. Active components from Traditional Chinese Medicine possess many medicinal properties such as antioxidant, anti-cancer, and anti-bacterial effects, which makes it an important source of new drugs. Nearly 200 modern medicines have been developed either directly or indirectly from the plants used as medicines in China. For example, artemisinin, used in multidrug resistant malaria, was first isolated from the Chinese herb Artemisia annua L. Today, scientists continue to identify compounds in Chinese herbal remedies that may be useful in the development of new therapeutic agents applicable in Western medicine.

MCE designs a unique collection of 3,276 active compounds of Chinese Herbal Medicines. MCE Traditional Chinese Medicine Active Compound Library is a useful tool for discovery new drugs from TCM.

Metabolism is the set of life-sustaining chemical reactions in organisms that maintain cell homeostasis. Metabolic pathways are enzyme-mediated biochemical reactions that lead to biosynthesis (anabolism) or breakdown (catabolism) of molecules including glucose metabolism, lipid metabolism and amino acid or protein metabolism within a cell or tissue. As catalysts, enzymes are crucial to metabolism as they allow a reaction to proceed more rapidly and tregulate the rate of a metabolic reaction. Due to the importance of metabolic balance in the organism, the abnormal function of metabolic enzymes often leads to the occurrence of a variety of metabolic diseases, such as diabetes, obesity, cardiovascular disease, etc.

MCE designs a unique collection of 4,407 metabolic enzymes related small molecules, which is an important tool for studying the metabolic activities of organisms and developing drugs for metabolic diseases.

Neurodegenerative diseases are incurable and life-threatening conditions that result in progressive degeneration and/or death of nerve cells. Some common neurodegenerative diseases include Alzheimer’s Disease (AD), Parkinson’s Disease (PD), Motor Neuron Disease (MND), Huntington’s Disease (HD), Spino-Cerebellar Ataxia (SCA), Spinal Muscular Atrophy (SMA), and Amyotrophic Lateral Sclerosis (ALS). Because the pathophysiology of neurodegenerative disorders is generally poorly understood, it is difficult to identify promising molecular targets and validate them. At the same time, about 85% of the drugs fail in clinical trials. Therefore, validating new targets and discovering new drugs to mitigate neurodegenerative disorders is need of the hour.

MCE offers a unique collection of 3,759 compounds with anti-Neurodegenerative Diseases activities or targeting the unique targets of neurodegenerative diseases. MCE Neurodegenerative Disease-related Compound Library is a useful tool for exploring the mechanism of neurodegenerative diseases and discovering new drugs for neurodegenerative diseases.

Gastric Cancer (GC) is one of the most common malignant tumors in the world, ranking fourth in mortality rate globally. Because the early symptoms of stomach neoplasm are usually not obvious, are diagnosed with gastric cancer at terminal stage, and the relative survival rate within 5 years is very low. With the further understanding of the molecular characteristics of stomach neoplasm, many therapeutic targets for gastric cancer have been identified, and molecular targeted therapies such as CTLA-4, HER2 and immune checkpoint inhibitors have made rapid progress. Although survival rates for patients with gastric neoplasm have improved over the past few decades, the prognosis is still worrying. Therefore, there is an urgent need for new drugs to treat gastric cancer.

MCE designs a unique collection of 1,203 small molecules with definite or potential anti-gastric cancer activity, which is an important tool for studying the pathological mechanism of stomach neoplasm and developing drugs for stomach neoplasm.

Protein ubiquitination is an enzymatic post-translational modification in which an ubiquitin protein is attached to a substrate protein. Ubiquitination involves three main steps: activation, conjugation, and ligation, performed by ubiquitin-activating enzymes (E1s), ubiquitin-conjugating enzymes (E2s), and ubiquitin ligases (E3s), respectively. Ubiquitination affects cellular processes such as apoptosis, cell cycle, DNA damage repair, and membrane transportation, etc. by regulating the degradation of proteins (via the proteasome and lysosome), altering the cellular localization of proteins, affecting proteins activity, and promoting or preventing protein-protein interactions. Deregulation of ubiquitin pathway leads to many diseases such as neurodegeneration, cancer, infection and immunity, etc.

MCE offers a unique collection of 507 small molecule modulators with biological activity used for ubiquitination research. Compounds in this library target the key enzymes in ubiquitin pathway. MCE Ubiquitination Compound Library is a useful tool for the research of ubiquitination regulation and the corresponding diseases.

Protein serine/threonine kinases (PSKs) are protein kinases that use ATP as a high-energy donor molecule to transfer phosphate groups to serine/threonine residues of target protein. As an important signal transduction regulator, serine/threonine kinases can affect the function of target proteins by disrupting enzyme activity or binding of target proteins to other proteins. Serine/threonine kinases are involved in the regulation of immune response, cell proliferation, differentiation, apoptosis and other physiological processes. Serine/threonine kinase inhibitors are an important class of compounds that have been widely studied in cancer, chronic inflammation, autoimmune diseases, aging and other diseases.

MCE designs a unique collection of 2,276 serine/threonine kinase inhibitors, mainly targeting the receptor PKA, Akt, PKC, MAPK/ERK, etc, which is an effective tool for development and research of anti-cancer, anti-chronic inflammatory diseases, anti-autoimmune diseases and anti-aging compounds.

Immuno-Oncology is a type of immunotherapy that has the specific purpose of treating cancer. It works by stimulating our immune system to fight back. Normally, our immune system is able to destroy cancer cells in our body, however sometimes cancer cells can adapt and mutate, effectively hiding from our immune system. This is when tumors can develop and become a threat to our health. Immuno-oncology involves mobilizing lymphocytes to recognize and eliminate cancer cells using the body’s immune system. There are several immuno-oncology treatments available, including Immune cell therapy (CAR-T), monoclonal antibodies (mABs) and checkpoint inhibitors, cytokines and cancer vaccines.

MCE Small Molecule Immuno-Oncology Compound Library offers 831 bioactive tumor immunology compounds that target some important checkpoints such as PD1/PD-L1, CXCR, Sting, IDO, TLR, etc. This library is a useful tool for Immuno-oncology research.

Oxygen homeostasis regulation is the most fundamental cellular process for adjusting physiological oxygen variations, and its irregularity leads to various human diseases, including cancer. Hypoxia is closely associated with cancer development, and hypoxia/oxygen-sensing signaling plays critical roles in the modulation of cancer progression.

Hypoxia-inducible factor 1 (HIF-1) is a transcription factor that functions as a master regulator of oxygen homeostasis. A variety of HF-1 target genes have been identified thus far which encode proteins that play key roles in critical developmental and physiological processes including angiogenesis/vascular remodeling, erythropoiesis, glucose transport, glycolysis, iron transport, and cell proliferation/survival.

HIF-1 is a heterodimeric transcription factor consisting of a constitutively expressed β-subunit and an oxygen-regulated α-subunit. The unique feature of HIF-1 is the regulation of HIF-1α expression and activity based upon the cellular O₂ concentration. Under normoxic conditions, hydroxylation of HIF-1α on these different proline residues is essential for HIF proteolytic degradation by promoting interaction with the von Hippel-Lindau tumor-suppressor protein (pVHL) through hydrogen bonding to the hydroxyproline-binding pocket in the pVHL β-domain. As oxygen levels decrease, hydroxylation of HIF decreases; HIF-1α then no longer binds pVHL, and becomes stabilized, allowing more of the protein to translocate to the cell’s nucleus, where it acts as a transcription factor, upregulating (often within minutes) the production of proteins that stimulate blood perfusion in tissues and thus tissue oxygenation.

MCE offers a unique collection of 4,317 oxygen sensing related compounds targeting HIF/HIF Prolyl-Hydroxylase, MAPK/ERK, PI3K/AKT signaling pathways, etc. MCE Oxygen Sensing Compound Library is a useful tool to study hypoxia, oxidative stress and discover new anti-cancer drugs.

Aging is a complex biological process characterized by functional decline of tissues and organs, structural degeneration, and reduced adaptability and resistance, all of which contribute to an increase in morbidity and mortality caused by multiple chronic diseases, such as Alzheimer's disease, cancer, and diabetes. Many theories, which fall into two main categories: programmed and error theories, have been proposed to explain the process of aging, but neither of them appears to be fully satisfactory. The programmed theories imply that aging relies on specific gene regulation, and the error theories emphasize the internal and environmental damages accumulated to living organisms. The damage theories proposed the nine hallmarks that were generally considered to contribute to the aging process: genomic instability, telomere attrition, epigenetic alterations, loss of proteostasis, deregulated nutrient-sensing, mitochondrial dysfunction, cellular senescence, stem cell exhaustion, and altered intercellular communication.

MCE Anti-Aging Compound Library contains 7,771 compounds, mainly targeting Sirtuin, mTOR, IGF-1R, AMPK, p53, Telomerase, Mitophagy, Mitochondrial Metabolism, COX, Cytochrome P450, Oxidase, etc. This library is a useful tool for anti-aging research.

Cytokines are a kind of low molecular soluble proteins synthesized and secreted by immunogen, mitogen or other factors. They have functions of regulating innate and adaptive immune responses, promoting hematopoiesis, stimulating cell activation, proliferation and differentiation. The process of releasing a large number of cytokines is also called “Cytokine storm”, which can cause damage to many tissues and organs in the body. Cytokine is involved in the pathogenesis of many human diseases, including cancer, diabetes, chronic inflammatory diseases and so on. Cytokine inhibitors are a class of essential compounds that act by directly inhibiting the synthesis and release of cytokine or blocking the binding of cytokine to their receptors. Cytokine inhibitors are important compounds for the study of tumor and autoimmune diseases.

MCE designs a unique collection of 1,416 cytokine inhibitors, mainly targeting the receptor interleukin (IL), colony-stimulating factor (CSF), interferon (IFN), tumor necrosis factor (TNF), growth factor (GF) and chemokine, which is an effective tool for development and research of anti-cancer, anti-chronic inflammatory diseases and anti-autoimmune diseases compounds.

Neuronal Signaling is involved in the regulation of the mechanisms of the central nervous system (CNS) such as its structure, function, genetics and physiology as well as how this can be applied to understand diseases of the nervous system. Every information processing system in the CNS is composed of neurons and glia, neurons have evolved unique capabilities for intracellular signaling (communication within the cell) and intercellular signaling (communication between cells). G protein-coupled receptors (GPCRs), including 5-HT receptor, histamine receptor, opioid receptor, etc. are the largest class of sensory proteins and are important therapeutic targets in Neuronal Signaling. Besides, Notch signaling, such as β- and γ-secretase, also plays multiple roles in the development of the CNS including regulating neural stem cell (NSC) proliferation, survival, self-renewal and differentiation. GPCR dysfunction caused by receptor mutations and environmental challenges contributes to many neurological diseases. Notch signaling in neurons, glia, and NSCs is also involved in pathological changes that occur in disorders such as stroke, Alzheimer's disease and CNS tumors. Thus, targeting Neuronal Signaling, such as notch signaling and GPCRs, can be used as therapeutic interventions for several different CNS disorders.

MCE designs a unique collection of 3,961 Neuronal Signaling-related compounds that act as a useful tool for the research of neuronal regulation and neuronal diseases.