Chemical Biology and Drug Design

JUNE 9, 2025

Glutamine reduces WTAP expression and thus upregulates NCOA3 by suppressing WTAP-mediated m6A modification of NCOA3 mRNA, thereby exerting protective activity in ulcerative colitis (UC). ABSTRACT Ulcerative colitis (UC) is a chronic inflammatory condition. Glutamine (Gln) has shown an improved effect on UC. However, its molecular determinants are incompletely understood.

RNA 100

RNA Research 100

Chemical Biology and Drug Design

JUNE 4, 2025

Combining previous research, compound SJL2-1 was identified through virtual screening based on molecular docking. By reducing the expression levels of PRMT5 and AR, it exhibits anti-proliferative effects, inhibits cell migration and invasion abilities, blocks the cell cycle, and induces apoptosis in AR-sensitive prostate cancer and CRPC. ABSTRACT Protein arginine methyltransferase 5 (PRMT5) is an epigenetic-related enzyme that has been shown to be a promising target for the treatment of human ca

Treatment 100

Treatment Regulations Therapies Research 100

Chemical Biology and Drug Design

JUNE 4, 2025

The novel repurposed antibacterial drug besifloxacin led to an 83% reduction of murine kidney fungal burden as compared to no-drug control. It showed positive synergism with a lower than MIC dose of fluconazole (0.5mg/L) proposing its use in combination therapy against Candida infections. ABSTRACT Emergence of life-threatening fungal infections like systemic candidiasis concurrently with bacterial infections and limitations of current antifungal therapies warrant the discovery of novel inhibitor

FDA Approval 100

FDA Approval Therapies Drugs FDA 100

Chemical Biology and Drug Design

JUNE 2, 2025

This study investigates the neuroprotective effects of Kisspeptin-54 in ischemic stroke. In mice with induced stroke, Kisspeptin-54 reduced brain damage, improved neurological function, and restored occludin levels, strengthening the bloodbrain barrier. The findings reveal that Kisspeptin-54 enhances endothelial resilience through GATA-4-driven occludin expression, suggesting a promising therapeutic approach for stroke treatment.

Treatment 100

Treatment Research 100

Chemical Biology and Drug Design

MAY 21, 2025

Synthesis of benzoheteraryl thioacetamide derivatives 4-6 and thiazolyl aminopyrazole derivative 9. Synthesis of thiazolyl pyrazolo[1,5- a ]pyrimidine derivatives 10-13 and 17. Synthesis of thiazolyl pyrazolo[1,5- a ]pyrimidine derivatives 18-22. The antimicrobial efficacy of the newly synthesized compounds was studied extensively. The molecular docking investigation revealed the presence of many derivatives with high binding affinities and distinct interaction.

DNA 100

DNA Drug Development Drugs Research 100

Chemical Biology and Drug Design

MAY 12, 2025

CRISPR-CAS9 is an innovative gene editing technology to precisely remove or incorporate into the gene of interest; CRISPR-CAS9 shows promising results in HIV treatment. ABSTRACT Clustered regularly interspaced short palindromic repeats (CRISPR/Cas system) is now the predominant approach for genome editing. Compared to conventional genetic editing methods, CRISPR/Cas technology offers several advantages that were previously unavailable.

Treatment 100

Treatment Therapies DNA RNA 100

Chemical Biology and Drug Design

MAY 10, 2025

Although it is currently only used in veterinary therapy, carprofen proves to be a molecule with a versatile therapeutic potential for human pharmacotherapy. Moreover, the molecule is a target in the drug discovery process for the development of new bioactive compounds. ABSTRACT Carprofen, a nonsteroidal anti-inflammatory drug (NSAID) derived from propanoic acid, is known for its analgesic and antipyretic properties.

Small Molecule 100

Small Molecule Drug Development Science Therapies 100

Chemical Biology and Drug Design

APRIL 28, 2025

Cover Image molekuul_be/Shutterstock.

100

100

Chemical Biology and Drug Design

APRIL 25, 2025

Quercetin is the core component of Hedyotis diffusa against breast cancer (BRCA). CDK1, BIRC5, and HSP90AA1 play key roles in the anti-BRCA effect of Hedyotis diffusa. ABSTRACT Hedyotis diffusa , a famous Traditional Chinese Medicine (TCM), has been extensively used clinically for thousands of years. Although the therapeutic effect of Hedyotis diffusa on tumors has attracted wide attention, components, and mechanisms against breast cancer (BRCA) have not been fully understood.

Treatment 100

Treatment Research 100

Chemical Biology and Drug Design

APRIL 7, 2025

The [2,3]-isoxazole 4 and [2,3]-pyrazole 5 of 28-oxo-allobetulone exhibited high inhibitory activity against the Flu A/Puerto Rico/8/34 (H1N1) virus, with hemagglutinin HA IC 50 values of 7.3M (SI 86) and 62.1M (SI 10), respectively, acting primarily at the early stages of the viral cycle. Molecular docking revealed their binding near the HA1-HA2 interface of hemagglutinin, preventing virion binding to cell receptors.

Virus 100

Virus Research 100

Chemical Biology and Drug Design

APRIL 4, 2025

Isocitrate dehydrogenase (IDH) is a key metabolic enzyme that catalyzes the conversion of isocitrate to -ketoglutaric acid (-KG). At present, there are few studies on the drug resistance of mIDH1 inhibitors. Therefore, this article first summarizes terms of IDH1 function from the molecular mechanism of IDH1, the mechanism of mutation, and the metabolism of substances due to mutations.

Small Molecule 100

Small Molecule Drugs DNA Treatment 100

Chemical Biology and Drug Design

APRIL 2, 2025

A multi-objective optimization algorithm incorporating the strategies of dynamic semi-parameter adaptation updating, gradient enhancement, and population size reduction is adopted to solve the problem of protein-ligand docking. ABSTRACT Molecular docking, which simulates the binding pose of a drug molecule to target proteins and predicts the binding affinity, is an important computational tool in structure-based drug discovery.

Drugs 100

Drugs Research 100

Chemical Biology and Drug Design

APRIL 2, 2025

ABSTRACT Diketopiperazines (DKPs) have emerged as promising candidates for treating diverse diseases, particularly cancer. In this context, 2,5-diketopiperazines have been extensively investigated in comparison with 2,6-diketopiperazines. This work explores the selectivity and impact of 2,6-diketopiperazine enantiomers derived from -amino acids on MDA-MB-231 triple-negative breast cancer cells (TNBC).

Disease 100

Disease Research 100

Chemical Biology and Drug Design

MARCH 26, 2025

Synthesis and anticancer studies of spiro[indoline-oxirane] derivatives. ABSTRACT Epoxides are well-known compounds as anticancer agents. In this article, we present the synthesis of novel 3-phenyl-1-((1-aryl-1 H -1,2,3-triazol-5-yl)methyl)spiro[indoline-3,2-oxiran]-2-one derivatives by the regioselective reaction of sulfur ylides with 1,2,3-triazole-tethered isatins and their anticancer effects on hepatocellular carcinoma (HCC) cells HepG2 and HCCLM3.

Research 100

Research 100

Chemical Biology and Drug Design

MARCH 24, 2025

Cover Image molekuul_be/Shutterstock.

100

100

Chemical Biology and Drug Design

MARCH 18, 2025

The review provides a comprehensive analysis of non-hydroxamate inhibitors for IspC, an enzyme crucial in the MEP pathway, highlighting its structural diversity and improved drug development potential. It details the design strategies for lipophilic and bisubstrate non-hydroxamate inhibitors, emphasizing their enhanced metal-ion coordination and increased inhibitory potency against IspC.

Drug Development 100

Drug Development Pharmacokinetics Clinical Trials Drugs 100

Chemical Biology and Drug Design

MARCH 18, 2025

Artesunate suppressed the migration and invasion of thyroid cancer cells via inhibiting the PI3K/Akt pathway by PTEN upregulation-blocked M2 polarization of tumor-associated macrophages. ABSTRACT Immunotherapy holds promise for thyroid cancer (TC) treatment. In the context of our previous findings that artesunate (ART) could inhibit the migration and invasion of TC cells through phosphoinositide 3-kinase/protein kinase B (PI3K/Akt), this study was engineered to investigate whether ART regulates

Protein Expression 100

Protein Expression Engineering Regulations Treatment 100

Chemical Biology and Drug Design

MARCH 17, 2025

This review highlights recent advancements in small molecule inhibitors targeting Cdc2-like kinase 4 (Clk4), emphasizing their potential in treating cancers and neurodegenerative diseases. It explores structure-activity relationships, binding modes, and challenges in developing selective Clk4 inhibitors, offering insights for future therapeutic strategies.

Small Molecule 100

Small Molecule Disease Drugs 100

Chemical Biology and Drug Design

MARCH 14, 2025

Fragment-based drug discovery (FBDD) was applied to cytochrome P450 3A4 reconstituted in Nanodiscs (NDs) with various lipid compositions. The choice of ND lipid influenced drug membrane interactions and fragment hit rates, demonstrating the critical role of the membrane environment in fragment screening for membrane proteins. ABSTRACT Membrane proteins (MPs) are important yet challenging targets for drug discovery.

Fragment Screening 100

Fragment Screening Pharmacokinetics Drugs Marketing 100

Chemical Biology and Drug Design

MARCH 13, 2025

Design and synthesis of pyrrole-tethered bisbenzoxazole (PTB) derivatives reveal potent anticancer activity against MCF-7 breast cancer cells. Compounds B8 , B14 , and B18 exhibit ~20-fold lower IC 50 values than tamoxifen, induce early-stage apoptosis, and arrest the cell cycle at the G1 phase via caspase-9 activation. These findings position PTB derivatives as promising candidates for targeted breast cancer therapy.

Therapies 100

Therapies Research 100

Chemical Biology and Drug Design

MARCH 12, 2025

We have discovered a novel non-covalent MurA inhibitor as an antibacterial agent through machine learning and bioactivity testing. This is the first to use machine learning for virtual screening of non-covalent inhibitors of MurA. ABSTRACT The bacterial cell wall is crucial for maintaining the integrity of bacterial cells. UDP-N-acetylglucosamine 1-carboxyethylene transferase (MurA) is an important enzyme involved in bacterial cell wall synthesis.

Drug Research 100

Drug Research Research Drugs 100

Chemical Biology and Drug Design

MARCH 6, 2025

Synthesis, structureactivity relationship, targets, and anticancer activity of fused and substituted piperazines. ABSTRACT Cancer is an abnormal and uncontrolled proliferation of normal cells. The availability of safer anticancer drugs with exceptional selectivity for healthy cells and great efficacy against various cancer forms continues to be a significant obstacle.

DNA 100

DNA Drugs Research 100

Chemical Biology and Drug Design

MARCH 6, 2025

We reported a virtual screening workflow combining docking and MD simulations to achieve eight compounds for further enzymatic assay and ADMET profile prediction. The results indicated a candidate 2 with IC 50 values of 2.396 and 5.996M against LRRK2 and LRRK2 G2019S, respectively, implying the reliability of this approach. ABSTRACT Parkinson's disease (PD) is the second most common neurodegenerative disease but has limited medications.

Treatment 100

Treatment Disease Drugs Research 100

Chemical Biology and Drug Design

MARCH 6, 2025

A series of novel chalcone Mannich base derivatives were successfully synthesized. Among them, most of the target compounds exhibited strong activities against five different tumor cells. Furthermore, compound I 4 , which has the most potential activity, could induce apoptosis in A549 and A549/DDP cells. ABSTRACT A novel class of chalcone Mannich base derivatives I 1-9 and II 1-11 was synthesized, which exhibited significant antiproliferation activities in five different cancer cells.

Drugs 100

Drugs Research 100

Chemical Biology and Drug Design

FEBRUARY 25, 2025

Cover Image molekuul_be/Shutterstock.

100

100

Chemical Biology and Drug Design

FEBRUARY 25, 2025

A combination of network pharmacology and invitro validation was used to reveal the potential targets and molecular mechanisms of resveratrol for CRS treatment. ABSTRACT Resveratrol (RES) is a polyphenolic antioxidant derived from different plant products, which has anti-inflammatory and antioxidative stress effect. However, the effect of resveratrol on chronic rhinosinusitis (CRS) still lacks systematic research.

Treatment 100

Treatment Disease Drug Research Research 100

Chemical Biology and Drug Design

FEBRUARY 6, 2025

Analysis of prevalence of ring, nonring, sp 3 -, and sp 2 -hybridized oxygen in approved drugs. For the first time, analysis of distribution of different types of oxygen from center of mass of a molecule. ABSTRACT Despite advancements in molecular design rules and understanding biochemical processes, the field of drug design and discovery seeks to minimize the number and duration of synthesis-testing cycles to convert lead compounds into drug candidates.

FDA Approval 100

FDA Approval FDA Small Molecule Pharmacokinetics 100

Chemical Biology and Drug Design

FEBRUARY 3, 2025

An in-house molecule library was screened using in silico molecular docking, and a myo-inositol derivative was identified as a potent hit molecule. The invitro biochemical assays validated that J1-65 inhibits PTP-PEST activity competitively and the inhibitor binding stabilizes the protein-ligand complex. ABSTRACT PTP-PEST (also known as PTPN12) regulates cellular signaling and transduction pathways by dephosphorylating its substrate.

Small Molecule 100

Small Molecule Biochemical Assays Regulations Drugs 100

Chemical Biology and Drug Design

JANUARY 30, 2025

A pyrazolopyrimidine, 2-((4-methoxyphenyl)amino)-7-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile exhibits TLR7 agonistic activity and stimulates an innate immune response in RAW264.7 macrophages. ABSTRACT Compounds containing pyrazolopyrimidine scaffolds were designed and synthesized as toll-like receptor 7 (TLR7) agonists. Thirty-three compounds, including 22 novel compounds, were prepared, and their structures were identified using nuclear magnetic resonance spectroscopy and mass spec

Immune Response 100

Immune Response Regulations Treatment Research 100

Chemical Biology and Drug Design

JANUARY 30, 2025

The remarkable therapeutic potential of luteolin against cervical cancer can be ascribed to its profound influence on amino acid and nucleotide metabolism, substantiated by the seamless integration of metabolomics, bioinformatics, and molecular docking techniques in this comprehensive investigation. ABSTRACT The incidence of cervical cancer is high among women globally.

Bioinformatics 100

Bioinformatics Treatment Therapies Research 100

Chemical Biology and Drug Design

JANUARY 30, 2025

New 9H purine derivatives were designed and synthesized, and CDK9 inhibitory activity were evaluated. Compound B5 behaved as a highly selective inhibitors of CDK9. ABSTRACT Cyclin-dependent kinase 9 (CDK9) is considered as an important target in the research of antitumor drugs. Taking the CDK2/9 inhibitor CYC065 as the positive control and an in-house library compound ( 64 ) as the lead compound, four classes of 22 target compounds with 9H purine as the core structure were designed to establish

Research 100

Research Drugs 100

Chemical Biology and Drug Design

JANUARY 28, 2025

Cover Image molekuul_be/Shutterstock.

100

100

Chemical Biology and Drug Design

JANUARY 27, 2025

This study investigates the effects and mechanisms of combining Polyphyllin VII (PPVII) with Docetaxel (DTX) in the treatment of prostate cancer (Pca). Experiments were conducted using DTX-sensitive DU-145 cells and DTX-resistant DU145/DTX cells. The results indicate that PPVII significantly enhanced the inhibitory effect of DTX, reduced cell viability, and promoted apoptosis and cell cycle arrest.

Small Molecule 100

Small Molecule Treatment Production Drugs 100

Chemical Biology and Drug Design

JANUARY 25, 2025

Coumarin-3-carboxamide analogues were designed, synthesized, and evaluated for pancreatic lipase (PL) inhibition. Among the analogues, 5dh and 5de showed best PL inhibition, with IC 50 values of 9.20 and 11.4M, respectively, compared to Orlistat (IC 50 =0.97M). Analogue 5dh inhibited PL competitively with a K i of 4.504M. ABSTRACT A set of coumarin-3-carboxamide analogues were designed, synthesized, and evaluated for their ability to impede pancreatic lipase (PL) activity.

Research 100

Research 100

Chemical Biology and Drug Design

JANUARY 25, 2025

N -substituted-5-([2,5-dihydroxybenzyl]-amino)salicylamides; 1 11 , exhibited invitro anticancer activity, with Compounds 4 , 5 , and 9 being most potent. COMPARE analysis showed polypharmacological multitargeting compounds. Compounds 4 , 5 , 9 11 displayed a remarkable EGFR-TK invitro inhibitory activity, induced apoptosis in NCI-H522 cell line, and showed predicted ADME pharmacokinetic profile.

Pharmacokinetics 100

Pharmacokinetics Trials Research 100

Chemical Biology and Drug Design

JANUARY 22, 2025

The future of treating challenging fungal infections lies in novel therapies targeting new antifungal targets, overcoming resistance mechanisms, and exploring innovative dual inhibitors. ABSTRACT Invasive fungal infections (IFIs) pose significant challenges in clinical settings, particularly due to their high morbidity and mortality rates. The rising incidence of these infections, coupled with increasing antifungal resistance, underscores the urgent need for novel therapeutic strategies.

Therapies 100

Therapies Drugs Research 100

Chemical Biology and Drug Design

JANUARY 21, 2025

Among prepared 2-phenyl- N -(pyridin-2-yl)acetamides, we identified compounds with promising invitro antimycobacterial activity (notably compound 12 ). In comparison with the previous series, the methylene-extended linker improved antimycobacterial activity. Compound 26 was identified as a promising antiproliferative hit. ABSTRACT Infectious diseases, including bacterial, fungal, and viral, have once again gained urgency in the drug development pipeline after the recent COVID-19 pandemic.

Drug Development 100

Drug Development Disease Drugs Research 100