Structure activity

Fibrosis is a kind of repair response to long-term tissue damage, which is mainly manifested by excessive deposition of extracellular matrix (ECM) and scar formation. Myofibroblasts are the main generating cells of extracellular matrix, and their activation process is related to various pathological mechanisms including Oxidative stress, chronic inflammation and cytokine secretion. Fibrosis can occur in many organs, such as kidneys, liver, heart, lungs, etc. Continuous fibrosis can lead to the destruction of the normal structure of tissues and organs, and if not controlled in time, may cause organ failure or even life-threatening.

MCE contains 1,649 compounds targeting ant-fibrosis targets such as TGF-β, PI3K, Wnt, MMP, etc. These compounds have clear or potential anti-fibrosis activity and can be used for mechanism research and drug screening of fibrosis diseases.

COVID-19 poses a serious threat to people's health, and it is urgent to develop drugs to treat COVID-19 quickly. The screening of anti-COVID-19 drugs by using the clinical and approved compounds can greatly shorten the research and development cycle. In addition, the virtual screening technology can effectively narrow the scope of screening and improve the screening efficiency in the pre-screening of new drugs.

Taking advantage of our virtual screening, we conduct virtual screening of approved compound library and clinical compound library based on the 3CL protease (PDB ID: 6LU7), Spike Glycoprotein (PDB ID: 6VSB), NSP15 (PDB ID: 6VWW), RDRP, PLPro and ACE2 (Angiotensin Converting Enzyme 2) structure. We design a unique collection of 1,481 compounds which may have anti-COVID-19 activity. Anti-COVID-19 Compound Library will be a powerful tool for screening new anti-COVID-19 activity drugs.

Heterocyclic compounds are cyclic organic compounds which contain at least one hetero atom, the most common heteroatoms are nitrogen, oxygen ,and sulfur. Heterocycles are common in biology, featuring a wide range of structures from enzyme co-factors to amino acids and proteins. On the one hand, heterocycles are common structural units in approved drugs and in medicinal chemistry targets in the drug discovery process. In addition, heterocycles have been found as a key structure in medical chemistry and also they are frequently found in large percent of biomolecules such as vitamins, natural products ,and biologically active compounds including antifungal, anti-inflammatory, antibacterial, antioxidant, antiallergic, anti-HIV, antidiabetic, anticancer activity.

MCE offers a unique collection of 6,164 heterocyclic compounds which can be used for drug discovery for high throughput screening (HTS) and high content screening (HCS). MCE heterocyclic compound library is critical for drug discovery and development.

Cyclic peptides are polypeptide chains taking cyclic ring structure, which exhibit diverse biological activities, such as antibacterial activity, immunosuppressive activity and anti-tumor activity. Cyclic peptides, with the features of good binding affinity, target selectivity and low toxicity, show great success as therapeutics. Multiple cyclic peptides are currently in clinical use, for examples, gramicidin and tyrocidine with bactericidal activity, cyclosporin A with immunosuppressive activity, and vancomycin with antibacterial activity. Furthermore, cyclic peptides usually have the sufficient size and a balanced conformational flexibility/rigidity for binding to flat protein-protein interaction (PPI) interfaces, which have potential to develop PPI drugs.

MCE offers a unique collection of 87 cyclic peptides, all of which have good bioactivities. MCE Cyclic Peptide Library is a powerful tool for drug discovery and PPI inhibitor screening.

Boric acid is a stable and usually non-toxic group widely used in modern synthesis to form C-C and C-heteroatom bonds. Boric acid exhibits exquisite reversible coordination characteristics and can be explored as a molecular construction tool, with specific mechanisms for controlling the structure and biological characteristics of bioconjugates. Boric acid has various activities, such as anticancer, antibacterial, and antiviral activities. In drugs, boric acid mainly exists in the form of arylboronic acid. In addition to this form, heterocycles containing boric acid, such as pyridine, pyrrole, and indole derivatives, are also very useful in pharmaceutical chemistry. Molecular modification by introducing boric acid groups into bioactive molecules has been shown to alter selectivity, physicochemical, and pharmacokinetic characteristics, and improve existing activity.

MCE designs a unique collection of 2 boronic acid compounds. It is a good tool to be used for research on cancer and other diseases.

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE provides a unique collection of 632 natural product-like compounds that are structurally like Steroids, Tannins, Flavonoids, Quinones, Isoquinolines, etc. This library is an important source of lead compounds for drug discovery.

Peptidomimetics are compounds whose essential elements (pharmacophore) mimic a natural peptide or protein in 3D space and which retain the ability to interact with the biological target and produce the same biological effect. Peptidomimetics are designed to circumvent some of the problems associated with a natural peptide: e.g. stability against proteolysis (duration of activity) and poor bioavailability. Certain other properties, such as receptor selectivity or potency, often can be substantially improved. The design and synthesis of peptidomimetics are most important because of the dominant position peptide and protein-protein interactions play in molecular recognition and signaling, especially in living systems. Hence mimics have great potential in drug discovery.

MCE Peptidomimetic Library contains 375 compounds including peptoid, α-helix mimetics, β-turn/sheets mimetics, etc. This library is an indispensable tool of structure-activity relationships in drug discovery.

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE 10K Natural Product-like Compound Library consists of 10,000 natural product-like compounds. Each compound has scaffold of natural products or Tanimoto coefficient >0.6 with natural products. The natural-likeness scoring of these compounds is >-2. What’s more, compounds in the library are drug-like and readily available for re-supply, making it a powerful tool for new drug research and development. It can be widely applied in high-throughput screening (HTS) and high-content screening (HCS).

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 528 natural flavonoid compounds which is a useful tool for drug discovery as an important source of lead compounds.

The high rates of morbidity and mortality caused by fungal infections are associated with the current limited antifungal arsenal and the high toxicity of the compounds. Additionally, identifying novel drug targets is challenging because there are many similarities between fungal and human cells. The most common antifungal targets include fungal RNA synthesis and cell wall and membrane components, though new antifungal targets are being investigated. Nonetheless, fungi have developed resistance mechanisms, such as overexpression of efflux pump proteins, overexpression and changes in drug targets and biofilm formation, emphasizing the importance of discovering new antifungal drugs and therapies. Due to the limited antifungal arsenal, researchers have sought to improve treatment via different approaches, such as the combination of antifungal drugs, development of new formulations for antifungal agents and modifications to the chemical structures of traditional antifungals, etc.

MCE offers a unique collection of 372 compounds with validated antifungal activities. MCE antifungal compound library is an effective tool for drug repurposing screening, combination screening and biological investigation.

Cancer is a multi-step process which involves initiation, promotion and progression. Chemical carcinogens can alter any of these processes to induce their carcinogenic effects. People are continuously exposed exogenously to varying amounts of chemicals that have been shown to have carcinogenic or mutagenic properties in experimental systems. Exposure can occur exogenously when these agents are present in food, air or water, and also endogenously when they are products of metabolism or pathophysiologic states such as inflammation. The administration of chemical carcinogens is one of the most commonly used methods to induce tumors in several organs in laboratory animals in order to study oncologic diseases of humans. MCE offers a unique collection of 132 chemical carcinogens which have been identified with carcinogenic activity either in humans or in animal models. MCE Tumorigenesis-Related Compound Library is a powerful tool for studying oncologic diseases of humans. Standard opration based on safety data sheet will not cause harm to the body.

Cancer is the second leading cause of death worldwide and a serious threat to human health. Multiple treatments have been developed for cancer treatment, but new anti-cancer drugs still need to be developed urgently. Approved drugs, have well-characterized bioactivities, safety and bioavailability properties, will dramatically accelerate drug development.

MCE offers a unique collection of 1,433 approved drugs with anti-cancer activity, which can be used for discovery of new anti-cancer drugs or as positive compounds used for anti-cancer research.

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 1,952 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.

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 1,708 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.

With features of enormous scaffold diversity and structural complexity, natural products (NPs) are the main sources of lead compounds and new drugs and play a highly significant role in the drug discovery and development process, especially for cancer and infectious diseases. A large number of natural products have been proven to have potential anti-tumor effects, mainly from plants, animals, Marine organisms and microorganisms. At present, derived than 60% of anti-tumor drugs come from natural sources, and they are widely used in breast, prostate and colon cancers.

MCE offers a unique collection of 1,709 natural products with validated anti-cancer activity. MCE anti-cancer natural product library is a useful tool for anti-tumor drugs screening and other related research.

Aging is an unavoidable process, leading to cell senescence due to physiochemical changes in an organism. Aging cells cease to divide and drive the progression of illness through various pathways, resulting in the death of an organism ultimately. Anti-aging activities are primarily involved in the therapies of age-related disorders such as Parkinson's Disease (PD), Alzheimer's Disease (AD), cardiovascular diseases, cancer, and chronic obstructive pulmonary diseases.

Natural products are known as effective molecules in anti-aging treatments, which delay the aging process through influencing several pathways and thus ensure an extended lifespan. MCE offers a unique collection of 192 natural products with validated anti-aging activity. MCE anti-aging natural product library is a useful tool for the study of aging-related diseases drugs and pharmacology.

Autophagy is a lysosomal degradation pathway that is essential for cell survival, differentiation, development, and homeostasis. The process of autophagy in mammalian cells is as follows: a portion of cytoplasm, including organelles, is enclosed by a phagophore or isolation membrane to form an autophagosome. The outer membrane of the autophagosome subsequently fuses with the endosome and then the lysosome, and the internal material is degraded. Autophagy plays a wide variety of physiological and pathophysiological roles. Defective autophagy contributes to various pathologies, including infections, cancer, neurodegeneration, aging, and heart disease.

MCE provides a unique collection of 1,428 autophagy pathway-related compounds that is a useful tool for the research of autophagy-related regulation and diseases.

Lung cancer is a major global health problem, as it is the leading cause of cancer-related deaths worldwide. Lung cancer is divided into two categories: small cell lung cancer and non-small cell lung cancer (NSCLC). Non-small cell lung cancer accounts for about 85 percent of lung cancers.

As with all cancers, lung cancer may be treated with surgery, chemotherapy, radiation therapy, targeted therapy, immunotherapy or a combination thereof. Targeted therapy is one of the most exciting developments in lung cancer medicine, especially for NSCLC. Extensive genomic characterization of NSCLC has led to the identification of molecular subtypes of NSCLC that are oncogene addicted and exquisitely sensitive to targeted therapies. These include activating mutations in epidermal growth factor receptor (EGFR) and BRAF or echinoderm microtubule-associated protein-like 4 (EML4)-anaplastic lymphoma kinase (ALK) fusions and ROS1 receptor tyrosine kinase fusions. These are important targets for target therapy.

MCE offers a unique collection of 1,966 compounds with identified and potential anti-lung cancer activity. These compounds target lung cancer’s major targets and signaling pathways. MCE anti-lung cancer compound library is a useful tool for anti-lung cancer drugs screening and other related research.

Non-alcoholic fatty liver disease (NAFLD) is one of the most common liver diseases worldwide and is the primary liver manifestation of metabolic syndrome. The growth of NAFLD has coincided with the obesity epidemic. NAFLD is composed of excess lipid accumulation in the liver, causing steatotoxicity, and shows a wide range of histopathological abnormalities. NAFLD may progress from simple steatosis to Non-alcoholic steatohepatitis (NASH) with or without fibrosis (NASH), and eventually to cirrhosis and hepatocellular carcinoma. To date, very few drugs have been approved for marketing specifically for the treatment of NAFLD, so increased efforts to develop NAFLD drugs are necessary.

MCE designs a unique collection of 3,163 small molecules with definite or potential anti-NAFLD activity, which is an important tool for studying the pathological mechanism of NAFLD and developing drugs for NAFLD.

Although brain cancer only accounts for 2% of all tumors, it has a poor prognosis, high mortality and high recurrence rate. Brain cancer can be divided into primary brain cancer and secondary brain cancer. According to the location of the cancer, brain cancer can also be divided into: brain glioma, pituitary adenoma, schwannoma, craniopharyngioma, meningioma and so on. Glioma is the most common primary brain tumor, accounting for about 1/3 of all brain tumors. At present, brain cancer lacks precision targeted therapeutic drugs, and there is still a great clinical demand that has not been met. With the continuous development of high-throughput screening technology, it may be able to help develop effective anti-brain cancer drugs by screening compounds targeting PKC, PD-1, c-Met, PARP, etc targets.

MCE designs a unique collection of 1,536 small molecules with definite or potential anti-brain cancer activity, which is an important tool for studying the pathological mechanism of brain cancer and developing drugs for brain cancer.

Breast cancer is the most frequent cancer among women, impacting 2.1 million women each year, and also causes the greatest number of cancer-related deaths among women. Surgery is usually the first type of treatment for breast cancer, which is usually followed by chemotherapy or radiotherapy or, in some cases, hormone or targeted therapies, especially for metastatic breast cancer (MBC).

Breast cancer is a heterogeneous disease, which is categorized into 3 major subtypes based on the presence or absence of molecular markers for estrogen or progesterone receptors and human epidermal growth factor 2 (ERBB2; formerly HER2): hormone receptor positive/ERBB2 negative (70% of patients), ERBB2 positive (15%-20%), and triple-negative (tumors lacking all 3 standard molecular markers; 15%). Different intrinsic subtypes exhibit different tumor behavior with different prognoses, and may require specific targeted therapies to maximize treatment effectiveness. Otherwise, some signaling pathways also play important roles in the development of breast cancer, such as NF-κB Signaling Pathway, TGF-beta Signaling Pathway, PI3K/AKT/mTOR signaling pathway and Notch Signaling Pathway. These signaling pathways offer ideal targets for development of new targeted therapies for breast cancer.

MCE supplies a unique collection of 2,095 compounds with identified and potential anti-breast cancer activity. MCE Anti-Breast Cancer Compound Library is a useful tool for anti-breast cancer drugs screening.

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 1,998 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.

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 672 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.

Pancreatic cancer is a devastating disease with a low overall survival rate. Chemotherapy is the most common treatment for patients presenting with advanced pancreatic cancer. More recently, the era of targeted therapies has generated a lot of interest in discovering better approaches for patients with pancreatic cancer. Commonly mutated genes in pancreatic cancer include K-ras (in 74-100% of cases), p16INK4a (up to 98%), p53 (43 to 76%), DPC4 (about 50%), HER-2/neu (in about 65%) and FHIT (found in 70% of cases). Other genes involved are notch1, Akt-2, BRCA2 and COX-2. These proteins are important targets of target therapies for pancreatic cancer.

MCE offers a unique collection of 2,864 compounds with identified and potential anti- pancreatic cancer activity. These compounds target K-Ras, p53, HER2, Notch, AKT, etc. MCE anti-pancreatic cancer compound library is a useful tool for anti-pancreatic cancer drugs screening and other related research.

Epigenetics refers to changes in phenotype that are not rooted in DNA sequence. Many types of epigenetic processes have been identified, including DNA methylation, alteration in the structure of histone proteins and gene regulation by small noncoding microRNAs. Modification of DNA, protein, or RNA, resulting in changes to the function and/or regulation of these molecules, without altering their primary sequences, reveals the complexities of cellular differentiation, embryology, the regulation of gene expression, aging, cancer, and other diseases.

MCE provide a unique collection of 1,325 epigenetics-related compounds that can be used in the research of the related diseases.

Blood cancers, also called hematologic cancers, occur when abnormal blood cells start growing out of control, interrupting the function of normal blood cells, which fight off infection and produce new blood cells. Most blood cancers start in the bone marrow, which is where blood is produced. There are three main types of blood cancers: leukemia, lymphoma and myeloma, which afflict millions of children and adults every year, and are often deadly.

Some common blood cancer treatments include stem cell transplantation, chemotherapy, radiation therapy, targeted therapy, immunotherapy or a combination thereof. As we begin to understand the key signaling pathways and molecular drivers of malignant transformation in haematological disorders, new treatment strategies will continue to be developed.

MCE offers a unique collection of 2,864 compounds with identified and potential anti-blood cancer activity. These compounds target blood cancer’s major targets and signaling pathways. MCE anti-blood cancer compound library is a useful tool for anti-blood cancer drugs screening and other related research.

The developmental proteins Hedgehog, Notch and Wnt are key regulators of cell fate, proliferation, migration and differentiation in several tissues. Their related signaling pathways are frequently activated in tumors, and particularly in the rare subpopulation of cancer stem cells. The Wnt signaling pathway is a conserved pathway in animals. Deregulated Wnt signaling has catastrophic consequences for the developing embryo and it is now well appreciated that defective Wnt signaling is a causative factor for a number of pleiotropic human pathologies, including cancer. Hedgehog signaling pathway is linked to tumorigenesis and is aberrantly activated in a variety of cancers. The Notch signaling pathway is a highly conserved cell signaling system present in most animals. It plays an important role in cell-cell communication, and further regulates embryonic development.

MCE designs a unique collection of 382 Wnt/Hedgehog/Notch signaling pathway-related small molecules. Wnt/Hedgehog/Notch Compound Library serves as a useful tool for stem cell research and anti-cancer drug screening.

Adult stem cells are important for tissue homeostasis and regeneration due to their ability to self-renew and generate multiple types of differentiated daughters. Self-renewal is reflected by their capacity to undergo multiple/limitless divisions. Several signaling pathways are involved in self-renewal of stem cells, that is, Notch, Wnt, and Hedgehog pathways or Polycomb family proteins. Recent studies mainly focus on cancer stem cell (CSCs), induced pluripotent stem cell (iPSCs), neural stem cell and maintenance of embryonic stem cell pluripotency. Among them, CSCs have been believed to be responsible for tumor initiation, growth, and recurrence that have implications for cancer therapy.

MCE owns a unique collection of 1,883 compounds that can be used for stem cell regulatory and signaling pathway research.

The immune system is a host defense system comprising many biological structures and processes within an organism that protects against disease. To function properly, an immune system must detect a wide variety of agents, known as pathogens, from viruses to parasitic worms, and distinguish them from the organism's own healthy tissue. Inflammation is also the body's attempt at self-protection to remove harmful stimuli and begin the healing process. It’s part of the body's immune response. The immune system recognizes damaged cells, irritants, and pathogens, and inflammation begins the healing process. Inflammatory abnormalities are a large group of disorders that underlie a vast variety of human diseases. The immune system is often involved with inflammatory disorders, demonstrated in both allergic reactions and some myopathies, with many immune system disorders resulting in abnormal inflammation.

MCE designs a unique collection of 5,384 compounds that are useful tool for Immunology/Inflammation research or autoimmune inflammatory diseases drug discovery.

GPCRs are a large family of cell surface receptors that respond to a variety of external signals. Binding of a signaling molecule to a GPCR results in G protein activation, which in turn triggers the production of any number of second messengers. GPCRs play an important role in the human body, and increased understanding of these receptors has greatly affected modern medicine. In fact, researchers estimate that between one-third to one-half of all approved drugs act by binding to GPCRs. GPCRs are a large group of drug targets in drug discovery.

MCE provides a unique collection of 2,448 small molecules targeting GPCRs that can be used in the screening for various GPCRs-related research and drug development projects.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication. First, the risk of failure is lower. Second, the time frame for drug development can be reduced. Third, less investment is needed. Approved drugs have identified bioactivities, good pharmacokinetic characteristics and safety which are suitable for drug repurposing.

MCE owns a unique collection of 3,042 approved compounds which have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties. The package of this library is 96-well microplate with peelable foil seal, which makes the screening process easier and faster.