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Immunology Inflammation (I&I) Chemical Library

Accelerate your discovery of novel immunomodulatory therapies with our specialized chemical library. Meticulously assembled to target critical molecular players governing immune responses, this collection provides a powerful and focused starting point for identifying next-generation therapeutics in immunology and inflammation. Curated through a sophisticated chemoinformatic workflow, we leveraged known active ligands as reference points, employing a multi-parametric computational strategy. By integrating 2D topological analysis, 3D pharmacophore mapping, and shape-similarity assessments, we have selected a structurally diverse ensemble of high-potential candidate molecules primed for biological validation.

TGF-beta/Smad Pathway: This pathway wields complex control over immunity, fundamentally promoting tolerance and suppressing excessive inflammation to maintain tissue homeostasis. However, its dysregulation is a key contributor to pathological fibrosis and can be exploited by tumors to establish an immunosuppressive microenvironment. Modulators targeting TGF-beta/Smad hold significant potential for treating chronic inflammatory diseases, fibrotic conditions, and enhancing anti-tumor immunity.

JNK (c-Jun N-terminal Kinases): As critical components of the MAP kinase signaling network, JNKs are rapidly activated by cellular stress and pro-inflammatory cytokines (e.g., TNF-α, IL-1). They play pivotal roles in driving inflammatory gene expression, regulating immune cell apoptosis, and modulating T-cell activation. Consequently, JNK inhibition represents a promising strategy to dampen detrimental inflammatory responses across various conditions.

STING Pathway: Central to innate immunity, STING acts as a critical sensor of cytosolic DNA (originating from pathogens or cellular damage), triggering robust Type I Interferon production essential for antiviral defense and anti-tumor immunity. Conversely, aberrant STING activation is implicated in the pathogenesis of autoinflammatory and autoimmune diseases like lupus. Modulating STING activity therefore presents therapeutic opportunities in infectious diseases, cancer immunotherapy, and autoimmunity.

Ion channels are fundamental regulators of cellular signaling and excitability in immune cells, directly impacting their function:

Autophagy: This vital cellular recycling and quality control process plays multifaceted roles in immunity. It contributes to clearing intracellular pathogens, degrading damaged organelles that can trigger inflammation, processing antigens for T-cell presentation, and directly modulating key inflammatory signaling pathways like NF-κB and inflammasomes. Targeting autophagy offers potential intervention points for infectious, autoimmune, and neurodegenerative diseases with inflammatory underpinnings.

Interleukins (and their Receptors/Signaling): This extensive cytokine family functions as critical intercellular messengers, orchestrating the complex communication network between immune cells. They drive immune cell differentiation, activation, and effector functions, mediating both pro-inflammatory responses necessary for pathogen clearance and anti-inflammatory signals required for resolution and tissue repair. Compounds targeting specific interleukin pathways are central pillars of modern immunotherapies.

FLT3: Primarily recognized for its role in hematopoietic stem cell proliferation and differentiation, FLT3 is vital for developing specific immune cell lineages, including dendritic cells. While a key oncogenic driver in Acute Myeloid Leukemia (AML), its physiological function impacts the constitution and responsiveness of the immune system.

The construction of this library was guided by a rigorous, structure-aware computational strategy designed to maximize the potential for identifying biologically active compounds. Starting with known ligands for the aforementioned immunological and inflammatory targets, we employed orthogonal similarity search methodologies:

2D Similarity Assessment: Utilized topological fingerprints to identify compounds sharing significant substructural features and scaffold architectures with reference ligands, rapidly scanning chemical space for related molecules.

3D Similarity Assessment: Compared the spatial arrangement of key pharmacophoric features (H-bond donors/acceptors, charges, hydrophobic regions) in likely bioactive conformations, prioritizing molecules capable of mimicking essential binding interactions.

Shape Similarity Assessment: Quantified volumetric and surface topographical overlap to ensure steric compatibility, selecting molecules whose 3D shape optimally complements putative target binding pockets.

List of Targets




TGF-beta/Smad

HSV

Mitophagy

Mixed Lineage Kinase

Others

Microtubule Associated

mTOR

Cysteine Protease

FLT3

HIF

Adrenergic Receptor

Carbohydrate Metabolism

Potassium Channel

GSK-3

Mitochondrial Metabolism

Serine Protease

TRP Channel

CCR

DNA/RNA Synthesis

HSP (HSP90)

JNK

FOXM1

PTEN

Phospholipase (e.g. PLA)

Beta Amyloid

Sirtuin

S1P Receptor

Epigenetic Reader Domain

VEGFR

FPR

Trk receptor

Aldose Reductase

Antibiotics

AChR

BCRP

Glutaminase

Dehydrogenase

Raf

PPAR

Antioxidant

STAT

Actin

I B/IKK

ROCK

NF- B

Sodium Channel

NOD

DHFR

Anti-infection

Prostaglandin Receptor

IDO/TDO

RGS

eIF

Taste Receptor

Carbonic Anhydrase

Enterovirus

STING

HBV

ACSS2

MNK

Cannabinoid Receptor

cGAS

RSV

SUMO

NADPH-oxidase

Pim

Caspase

TpoR

Immunology & Inflammation related

Antineoplastic and Immunosuppressive Antibiotics

Topoisomerase

ATPase

Autophagy

P450 (e.g. CYP17)

MEK

COVID-19

COX

JAK

AP-1

HCV

SPHK

Nur77

PRMT

Antibiotics for Plant Cell Culture

IRAK

AhR

Lipoxygenase

Transferase

Bacterial

GPR

Reverse Transcriptase

HIV

Histamine Receptor

Selection Antibiotics for Transfected Cell

FGFR

CCK receptor

Interleukins

Calcium Channel

c-RET

CRISPR/Cas9

Apoptosis related

PERK

Src

PGES

IGF-1R

phosphatase

CRM1

Amino acid transporter

Chloride Channel

c-Kit

Antibiotics for Mammalian Cell Culture

GlyT

NLRP3

PDGFR

HIV Protease

FTase

Parasite

Ferroptosis

RAD51

AKR1C

Complement System

TAK1

PDE

ACE

Antiviral

HER2

Serotonin Transporter

Tie-2

Integrin

HPV

c-Met

Histone Acetyltransferase

MALT

TGF-

VDAC

Ras

TLR

p38-

ASK

FTO

p38 MAPK

PD-1/PD-L1

p53

PAD

TNF-alpha

ROR

Proton Pump

FAAH

Fungal

ROS

YAP

Bcr-Abl

ERK

MMP

TEAD

FOX

Dopamine Receptor

CD markers

PI3K

MyD88

IFN

CFTR

RIP kinase

TRIF

Influenza Virus

Peroxidases

Casein Kinase

PARP

CXCR

Akt

Nrf2

Pyroptosis

Dynamin

5-HT Receptor

Retinoid Receptor

SARS-CoV

EGFR

CAR

CSF-1R

PI4K

phosphoglycerate kinase

GluR

DUB

Epoxide Hydrolase

HDAC

GABA Receptor

ADC Cytotoxin

Estrogen/progestogen Receptor

Rho

HCV Protease

LPA Receptor

Tyro3

Wnt/beta-catenin

Axl

MmpL3


HSV

Mertk

KLF



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