LPS-mediated cellular model

Lipids are a fundamental class of organic molecules implicated in a wide range of biological processes, and based on this can be broadly classified into five categories: fatty acids, triacylglycerols (TAGs), phospholipids, sterol lipids and sphingolipids. Lipids play a crucial role in different metabolic pathways and cellular functions. Lipid metabolism is an important physiological process that is related to nutrient adjustment, hormone regulation, and homeostasis. Lipid metabolism dysregulation is associated with many diseases such as obesity, liver disease, aging and inflammation.

MCE offers a unique collection of 1,026 compounds related to lipid metabolism, which target relevant targets in the process of lipid metabolism, such as ATGL, MAGL, FAAH, acetyl-Coa Carboxylase, FASN, etc. MCE lipid metabolism compound library is a useful tool for research lipid metabolism and drug discovery of diseases related to lipid metabolism.

Antibiotics are types of antimicrobial products used for the treatment and prevention of bacterial infections. Antibiotics can kill or inhibit bacterial growth. Although the target of an antibiotic is bacteria, some antibiotics also attack fungi and protozoans. However, antibiotics rarely have an effect on viruses. The major mechanism underlying antibiotics is the inhibition or regulation of enzymes involved in cell wall biosynthesis, nucleic acid metabolism and repair, protein synthesis, or disruption of membrane structure. Many of these cellular functions targeted by antibiotics are most active in multiplying cells. Since there is often overlap in these functions between prokaryotic bacterial cells and eukaryotic mammalian cells, it is not surprising that some antibiotics have also been found to be useful as anticancer agents.

MCE supplies a unique collection of 748 antibiotics, including penicillins, cephalosporins, tetracyclines, macrolides, etc. MCE Antibiotics Library is a useful tool for anti-bacterial or anti-cancer drugs discovery.

Human metabolism is an integral part of cellular function that reflects individual differences in health, disease, diet, and lifestyle. Many health conditions such as obesity, diabetes, hypertension, heart disease, and cancer are associated with abnormal metabolic states. In the pathological state of the human body, metabolic pathways are significantly altered, resulting in aberrant levels of intermediates or end-products that can be viewed as potential diagnostic biomarkers or even therapeutic targets. Therefore, detection, identification and quantification of human metabolites are very important for drug metabolism research in drug development.

MCE offers a unique collection of 6,767 human metabolites, including endogenous metabolites and exogenous metabolites, covering multiple structure types, such as lipids, amino acids, nucleic acids, carbohydrates, organic acids, biogenic amines, vitamins,. MCE Human Metabolites Library is a helpful tool for studying the relationship between diseases and metabolism.

PD-1/PD-L1 are key immune checkpoint targets that suppress T-cell-mediated anti-tumor immunity, representing a major focus in cancer immunotherapy. While antibody drugs dominate the clinic, they are limited by administration challenges and immune-related side effects. Small-molecule PD-1/PD-L1 inhibitors, with oral availability, good tissue penetration and low cost, have emerged as a promising next-generation strategy.

A PD-1/PD-L1 lead-like library was built via a five-step virtual screening process. After collecting 8,947 inhibitors from BindingDB and PubChem and filtering by activity and duplicates, AI similarity screening was performed using GeminiMol. Key pharmacophores were extracted from the PPI interface of co-crystal structures, and molecular was screened via a pharmacophore model, effectively enhancing target activity.

Containing 10,000 structurally diverse and drug-like molecules well-matched to the PD-L1 pocket, the library supports virtual docking, high-throughput screening and hit discovery, enabling efficient and rapid development of small-molecule immunotherapies.

Vitamins are a category of trace organic compounds essential for maintaining normal physiological functions in living organisms. They are classified into fat-soluble and water-soluble vitamins. Fat-soluble vitamins play a role in maintaining vision, bone health, reproductive functions, and blood coagulation. Water-soluble vitamins are involved in energy metabolism, nervous system function, and cellular repair processes. Most vitamins cannot be synthesized by the organism and must be obtained through diet. In recent years, vitamins and their derivatives have become increasingly important in the field of drug development due to their extensive physiological activities. Additionally, vitamins and their derivatives can be used to construct research platforms for vitamin metabolism, which helps to delve into the metabolic pathways and dynamic changes of vitamins within the body and aids in identifying new biomarkers for certain diseases.

MCE included 136 vitamins and their derivatives, including Vitamin A, Vitamin B, Vitamin D, etc., which is a good tool for studying vitamin metabolism.

DNA is prone to numerous forms of damage that can injure cells and impair fitness. Cells have developed an array of mechanisms to repair these injuries. Proliferating cells are especially vulnerable to DNA damage due to the added demands of cellular growth and division. Cell cycle checkpoints represent integral components of DNA repair that coordinate cooperation between the machinery of the cell cycle and several biochemical pathways that respond to damage and restore DNA structure. By delaying progression through the cell cycle, checkpoints provide more time for repair before the critical phases of DNA replication, when the genome is replicated, and of mitosis, when the genome is segregated. Loss or attenuation of checkpoint function may increase spontaneous and induced gene mutations and chromosomal aberrations by reducing the efficiency of DNA repair.

MCE owns a unique collection of 3,522 cell cycle/DNA damage-related compounds which can be used in the research of the same.

Metabolomics is the large-scale study of cellular metabolic complement, with proven utility in both basic and applied studies of plants, microorganisms, and mammals. As an important tool for the study of complex biological systems, metabolomics monitors the complex molecular networks that exist in the natural flow of information from genes to mRNA and proteins to organisms. The metabolome is composed of biomolecules that most closely resemble the phenotype of an organism, and changes in its composition can easily lead to the production of diseases. Therefore, metabolomics has received much attention in drug target discovery, drug response and translational research of disease mechanisms. Mass spectrometry-based metabolomics methods can simultaneously detect and quantify thousands of metabolite signatures, thereby characterizing the pathophysiological mechanisms of various biomedical symptoms.

MCE can provide 661 mass spectrometry human endogenous metabolites that can be used for metabolite identification and quantification, functional cell detection and phenotypic screening of mass spectrometry.

MAPK families play an important role in complex cellular programs like proliferation, differentiation, development, transformation, and apoptosis. In mammalian cells, four MAPK families have been clearly characterized: ERK1/2, C-Jun N-terminal kinse/stress-activated protein kinase (JNK/SAPK) , p38 kinase and ERK5. They respond to different signals. Each MAPK-related cascade consists of three enzymes that are activated in series: a MAPK kinase kinase (MAPKKK), a MAPK kinase (MAPKK) and a MAP kinase (MAPK). MAPK signaling pathways has been implicated in the development of many human diseases including Alzheimer's disease (AD), Parkinson's disease (PD), amyotrophic lateral sclerosis (ALS) and various types of cancers.

MCE designs a unique collection of 1,154 MAPK signaling pathway inhibitors that act as a useful tool for MAPK-related drug screening and disease research.

Flavonoids are an important class of natural products; particularly, they belong to a class of plant secondary metabolites having a polyphenolic structure, widely found in fruits, vegetables and certain beverages. Flavonoids can be subdivided into different subgroups depending on the carbon of the C ring on which the B ring is attached and the degree of unsaturation and oxidation of the C ring. These subgroups are: flavones, flavonols, flavanones, flavanonols, flavanols or catechins, anthocyanins and chalcones. Flavonoids are now considered as an indispensable component in a variety of nutraceutical, pharmaceutical, medicinal and cosmetic applications. This is attributed to their anti-oxidative, anti-inflammatory, anti-mutagenic and anti-carcinogenic properties coupled with their capacity to modulate key cellular enzyme function. Naturally occurring flavonoids are known to have biological activities for use as drugs, for example, in diseases like cancer, Alzheimer’s disease (AD), atherosclerosis, etc.

MCE offers a unique collection of 583 natural flavonoid compounds which is a useful tool for drug discovery as an important source of lead compounds.

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.

Amino acids are the fundamental components that sustain life activities, playing roles in ATP generation, promoting nucleotide synthesis, and maintaining cellular redox balance. Moreover, dysregulation of amino acid consumption is a significant potential regulatory mechanism leading to impaired anti-tumor immunity in immune cells. The normal functioning of immune cells relies on amino acid metabolic pathways to obtain energy and materials, and upon activation, they reprogram their metabolism to support growth, proliferation, and effector functions. Additionally, metabolic disorders of specific amino acids (such as branched-chain amino acids, glutamine, and arginine) can exacerbate mitochondrial dysfunction and oxidative stress, thereby promoting myocardial fibrosis and cardiac cell damage. Therefore, conducting research related to amino acid metabolism holds promise for discovering potential drugs for diseases related to cancer, immunity, and metabolism.

MCE can provide 195 kinds of metabolites of amino acid metabolic pathways, which can be used for drug screening in various diseases such as cancer, immune disorders, metabolic diseases, mitochondrial-targeted diseases

Metabolomics, positioned as the systemic characterization of small-molecule metabolites within biological systems, has emerged as an indispensable analytical platform in both fundamental research and translational applications across plant sciences, microbial biotechnology, and biomedical investigations. Functioning as a critical component in multi-omics integration, this discipline deciphers the intricate molecular networks operating downstream of genomic, transcriptomic, and proteomic regulation, thereby capturing the dynamic biochemical phenotype closest to organismal functionality. The metabolome, comprising endogenous compounds with molecular weights typically below 1500 Da, serves as the functional readout of cellular processes and environmental interactions, where perturbations in metabolic networks are frequently implicated in disease pathogenesis. Such unique attributes have propelled metabolomics into a pivotal role in pharmacological research, particularly in target deconvolution, pharmacodynamic assessment, and mechanistic elucidation of pathological processes.

MCE can provide 6,077 mass spectrometry human metabolites that can be used for metabolite identification and quantification, functional cell detection and phenotypic screening of mass spectrometry.

Cosmetics are complex mixtures formulated through the rational blending and processing of various natural, synthetic, or extracted raw materials. The ingredients used in cosmetics are diverse in type and functionality. Based on their properties and applications, cosmetic ingredients can generally be classified into two main categories: base materials and auxiliary ingredients. The former constitutes the primary component of cosmetics, accounting for a significant proportion in formulations and serving as the key functional substances. Auxiliary ingredients, on the other hand, play roles in shaping the product, ensuring stability, or imparting color, fragrance, and other specific characteristics.Establishing a systematic ingredient database is of great significance for cosmetic research and development. By analyzing the physicochemical properties (such as oil-water partition coefficients and molecular weight distribution), biological activity mechanisms (such as antioxidant pathways and cellular signaling regulation), and compatibility of ingredients, the database can provide precise guidance for formulation design. This approach helps shorten the development cycle of cosmetic/skincare products and reduces trial-and-error costs.

MCE offers 626 types of cosmetic ingredient compounds, including antioxidants, humectants, emulsifiers, film-forming agents, and more.

Linkers, as key structural units in PROTAC molecules that connect the two functional ends, not only determine the overall molecular conformation and spatial compatibility but also directly influence the stability of the ternary complex, as well as cellular permeability and degradation efficiency. In recent years, with the widespread application of click chemistry in medicinal chemistry, the incorporation of bioorthogonal reactive groups such as azides (-N₃) into PROTAC linker design has become an emerging research focus, providing an important tool for modular assembly and rapid structural optimization.

The MCE Azide PROTAC Linker Library contains 0 linkers specifically designed for targeted protein degradation molecule design and optimization. These linkers serve as efficient “click handles,” enabling rapid and highly selective covalent coupling with alkyne reaction partners, thereby facilitating modular assembly and structural diversification of PROTAC molecules. In drug development, this design not only improves the efficiency of molecular construction but also significantly accelerates the screening and optimization of lead compounds. Meanwhile, by tuning linker properties such as length, flexibility, and polarity, the ability to form ternary complexes and degradation activity can be optimized.

Colorectal cancer (CRC), also known as bowel cancer, colon cancer, or rectal cancer, arises as adenocarcinoma from glandular epithelial cells of the large intestine comprised of the colon and rectum. The majority of cases of CRC are sporadic and result from risk factors, such as a sedentary lifestyle, obesity, processed diets, alcohol consumption and smoking. CRC is also a common preventable cancer.

Studies showed several cellular signaling pathways dysregulated in CRC, leading to the onset of malignant phenotypes. Therefore, it is necessary to analyze the signaling pathways involved in the occurrence and development of colorectal cancer to study the progression and drug treatment of colorectal cancer. Among them, Wnt/β-catenin, p53, TGF-β/SMAD, NF-κB, Notch, VEGF and other target genes and signaling pathways are the focus of research. MCE offers a unique collection of 2,653 compounds with identified and potential anti-colorectal cancer activity. MCE anti-colorectal cancer compound library is a useful tool for anti-colorectal cancer drugs screening and other related research.

Most of molecules enter or leave cells mainly via membrane transport proteins, which play important roles in several cellular functions, including cell metabolism, ion homeostasis, signal transduction, the recognition process in the immune system, energy transduction, etc. There are three major types of transport proteins, ATP-powered pumps, channel proteins and transporters. Transport proteins such as channels and transporters play important roles in the maintenance of intracellular homeostasis, and mutations in these transport protein genes have been identified in the pathogenesis of a number of hereditary diseases. In the central nervous system, ion channels have been linked to, but not limited to, many diseases such asataxias, paralyses, epilepsies, and deafness. This indicates the roles of ion channels in the initiation and coordination of movement, sensory perception, and encoding and processing of information. Ion channels are a major class of drug targets in drug development.

MCE designs a unique collection of 2,278 smal-molecule modulators that can be used for the research of Ion Channel and Membrane Transporter or high throughput screening (HTS) related drug discovery.

Liver cancer is one of the leading malignancies which occupies the second position in cancer deaths worldwide, becoming serious threat to human health. Hepatocellular carcinoma (HCC), also known as hepatoma is the most common type accounting for approximately 90% of all liver cancers.

Current evidence indicates that during hepatocarcinogenesis, two main pathogenic mechanisms prevail: (1) cirrhosis associated with hepatic regeneration after tissue damage caused by hepatitis infection, toxins or metabolic influences, and (2) mutations occurring in single or multiple oncogenes or tumor suppressor genes. Both mechanisms have been linked with alterations in several important cellular signaling pathways. These include the RAF/MEK/ERK pathway, PI3K/AKT/mTOR pathway, WNT/b-catenin pathway, insulin-like growth factor pathway, c-MET/HGFR pathway , etc.

MCE offers a unique collection of 3,003 compounds with identified and potential anti-liver cancer activity. MCE anti-liver cancer compound library is a useful tool for anti-liver cancer drugs screening and other related research.

In this era of rapid advancement in gene-editing technology, the CRISPR-Cas system, with its powerful programmability, is leading a transformation in life sciences research. It enables efficient and precise targeted modification of an organism's genome, providing a robust tool for studying gene function, treating genetic diseases, and improving crop varieties. However, bottlenecks such as insufficient editing efficiency, low homologous directed repair efficiency, and potential off-target risks remain major challenges in achieving precise genetic modifications and developing gene therapies.

To overcome these limitations, the MCE High-Efficiency Gene Editing Compound Library systematically includes 761 small molecules that are known or have the potential to enhance gene-editing efficiency. These compounds work by targeting and modulating the DNA damage repair network, mechanistically inhibiting non-homologous end joining, promoting homologous directed repair, or regulating chromatin states and cellular responses, thereby significantly optimizing editing outcomes. This library is suitable for developing "CRISPR-small molecule" combination therapy strategies, improving gene-editing efficiency, and providing a powerful tool for in-depth research into the mechanisms of DNA damage repair in gene editing.

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.

Liposomes are spherical or multilayered spherical vesicles formed by the self-assembly of diacyl chain phospholipids (lipid bilayers) in aqueous solutions, which can be made from natural or synthetic phospholipids and exhibit good biocompatibility and low toxicity. They can serve as delivery carriers for various bioactive substances (such as drugs, proteins, nucleic acids, etc.) and are widely used in biomedical and chemical research. The main advantages of liposomes include 1) Protective effect: Their bilayer structure can protect encapsulated molecules from enzymatic degradation, oxidation, and other influences, extending stability and activity; 2) Active targeting: Surface modifications enable active targeting, enhancing the concentration of drugs or molecules in specific tissues or cells; 3) Customizability: The composition and structure of liposomes can be adjusted according to needs, such as altering phospholipid types or adding targeting ligands. These properties make liposomes highly valuable in developing novel drug delivery systems, serving as nucleic acid carriers for gene transfection, studying cellular uptake mechanisms and drug release kinetics, as well as developing functional food additives to improve the bioavailability of nutritional components.

MCE contains 227 liposome compounds, which is a good tool for drug delivery-related studies.