Chemical Biology & Drug Design is dedicated to the advancement of innovative science, technology, and medicine. The journal aims to publish research that highlights new concepts, insight and findings.

Chemical Biology & Drug Design covers all aspects of the multidisciplinary fields of chemical biology and drug design. We accept articles on current science in the field and emerging concepts of significance.

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Graphical Abstract: Fragment-linking approaches are discussed with a focus on structural techniques such as NMR, X-ray crystallography and in silico methods.

"Fragment based drug design (FBDD) has become a standard methodology in the drug industry. This paradigm dates back to 1996 with publication of the landmark paper in Science. The paradigm depends on screening of small, generally 250 to 300 Da, compounds termed fragments, which record weak affinities often in the millimolar range. These inhibitors can then be grown or linked up to form tight binding inhibitors. FBDD samples more chemical space than larger molecules, so smaller chemical libraries can be used. While the methodology has been notably successful, the use of linking strategies has lagged behind.

This review by Elizabeth Bedwell, William McCarthy, Anthony Coyne, and (the late) Chris Abell, a leading scientist in this field, looks at linker structure and how it relates to the properties of the final ligand. Dynamic combinatorial chemistry and kinetic target- guided synthesis, are highlighted as methods to watch. Linker design is a similarly difficult area for proteolysis targeted chimeras (PROTACs), and maybe there are some useful tips in this analysis."
- David Selwood

  1. Discovering high-affinity ligands for proteins: SAR by NMR. Shuker SB, Hajduk PJ, Meadows RP, Fesik SW. Science. 1996. 274(5292):1531-4.
  1. Application of fragment screening and fragment linking to the discovery of novel thrombin inhibitors. Howard N, Abell C, Blakemore W, Chessari G, Congreve M, Howard S, Jhoti H, Murray CW, Seavers LC, van Montfort RL. J Med Chem. 2006 Feb 23;49(4):1346-55.

Linker design for Fragment Based Drug Design

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RESEARCH ARTICLE
Open access

Anti-Inflammatory Compounds From Roots of Heracleum sphondylium subsp. cyclocarpum

  •  13 February 2025

Graphical Abstract

Anti-Inflammatory Compounds From Roots of Heracleum sphondylium subsp. cyclocarpum Issue 2, 2025

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RESEARCH ARTICLE

Baicalein Inhibits Tumor Property of Hepatocellular Carcinoma Cells Through the Inactivation of the E2F Transcription Factor 1/Mediator Complex Subunit 7 Axis

  •  11 February 2025

Graphical Abstract

Baicalein Inhibits Tumor Property of Hepatocellular Carcinoma Cells Through the Inactivation of the E2F Transcription Factor 1/Mediator Complex Subunit 7 Axis Issue 2, 2025

Baicalein inhibited the tumor property of HCC cells through the inactivation of the E2F1/MED7 axis, highlighting its potential clinical application in the treatment of HCC.

RESEARCH ARTICLE

Potential Modulatory Effects of Hesperidin on the JAK/STAT Pathway in Mesangial Proliferative Glomerulonephritis

  •  10 February 2025

Graphical Abstract

Potential Modulatory Effects of Hesperidin on the JAK/STAT Pathway in Mesangial Proliferative Glomerulonephritis Issue 2, 2025

The diagram illustrates the experimental model of mesangial proliferative glomerulonephritis (MsPGN) in rats, showing how Hesperidin (HSP) may alleviate glomerular dysfunction by reducing immune complex deposition, complement activation, and cytokine production, potentially through inhibition of the JAK/STAT signaling pathway.

PERSPECTIVE

Analyzing Oxygen Atom Distribution in FDA‐Approved Drugs to Enhance Drug Discovery Strategies

  •  6 February 2025

Graphical Abstract

Analyzing Oxygen Atom Distribution in FDA-Approved Drugs to Enhance Drug Discovery Strategies Issue 2, 2025

Analysis of prevalence of ring, nonring, sp3-, and sp2-hybridized oxygen in approved drugs. For the first time, analysis of distribution of different types of oxygen from center of mass of a molecule.

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Graphical Abstract

Role of calcium dysregulation in Alzheimer's disease and its therapeutic implications Issue 2, 2023

The present review discusses the detailed physiology of calcium homeostasis and its dysregulation in Alzheimer's disease along with discussing it from the point of view of drug discovery and design.

Novel hybrid virtual screening protocol based on pharmacophore and molecular docking for discovery of GSK-3β inhibitors

Graphical Abstract

Novel hybrid virtual screening protocol based on pharmacophore and molecular docking for discovery of GSK-3β inhibitors Issue 2, 2023

A hybrid virtual screening strategy to obtain novel specific GSK-3β inhibitors has constructed by using computer-aided drug design techniques. Four hit compounds had strong inhibitory activity on GSK-3β kinase. Especially, two and four displayed considerable inhibitory activities with IC50 value of 0.74 ± 0.04 and 2.32 ± 0.84 μM respectively.

Promising anticonvulsant and/or analgesic compounds among 5‐chloro‐2‐ or 5‐chloro‐4‐methyl derivatives of xanthone coupled to aminoalkanol moieties—Design, synthesis and pharmacological evaluation

Graphical Abstract

Promising anticonvulsant and/or analgesic compounds among 5-chloro-2- or 5-chloro-4-methyl derivatives of xanthone coupled to aminoalkanol moieties—Design, synthesis and pharmacological evaluation Issue 2, 2023

A series of xanthone derivatives has been synthesized and screened for anticonvulsant and/or analgesic in neuropathic pain activity (mice, i.p.). For compound 3: MES ED50 = 25.76, antinociceptive activity at 2 mg/kg (chronic constriction injury), inhibition of control specific binding for sigma-1 = 70% and for sigma-2 = 72%.

Discovery of novel 1,3,5-triazines as potent antibacterial agent against urinary tract infection-causing clinical isolates of Escherichia coli via inhibition of DNA Gyrase

Graphical Abstract

Discovery of novel 1,3,5-triazines as potent antibacterial agent against urinary tract infection-causing clinical isolates of Escherichia coli via inhibition of DNA Gyrase Issue 2, 2023

A novel series of 1,3,5-triazine-phenylthiazole-pyrazole derivatives were developed as potent E. coli DNA Gyrase inhibitory. Compound 4h showed excellent inhibition of cefotaxime resistant E. coli strain (CREC106). It showed potent reduction in bacterial load of CREC106 in the treated BALB/c, and found approximately equi-potent to Novobiocin as standard.

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