Edited By: Roberta Melander
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.
Featured Article

"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
- Discovering high-affinity ligands for proteins: SAR by NMR. Shuker SB, Hajduk PJ, Meadows RP, Fesik SW. Science. 1996. 274(5292):1531-4.
- 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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On the Cover
Articles
Bruceine A inhibited breast cancer proliferation and metastasis by inducing autophagy via targeting PI3K-AKT signaling pathway
-  27 November 2023
Dihydropyrimidine derivatives as MDM2 inhibitors
-  27 November 2023
Graphical Abstract

Here, dihydropyrimidine scaffold was reassessed for introducing some potential MDM2 inhibitors. Virtual screening, molecular dynamic simulation, and molecular docking in silico studies supported the potential activity. In vitro cytotoxicity assessment on breast cancer cell lines and normal cells resulted in satisfactory outcomes.
Identification of a 2‐phenylthiazole derivative acetylcholinesterase modulator with in vitro antitumor activity in breast cancer cells
-  27 November 2023
Graphical Abstract
ZYZ384 suppresses the growth of EGFR-mutant non-small cell lung cancer by activating JNK/MAPK signaling pathway
-  27 November 2023
A comprehensive update on genetic inheritance, epigenetic factors, associated pathology, and recent therapeutic intervention by gene therapy in schizophrenia
-  23 November 2023
Role of calcium dysregulation in Alzheimer's disease and its therapeutic implications
- Chemical Biology & Drug Design
-  453-468
-  14 November 2022
Novel hybrid virtual screening protocol based on pharmacophore and molecular docking for discovery of GSK-3β inhibitors
- Chemical Biology & Drug Design
-  326-339
-  28 June 2022
Graphical Abstract

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
- Chemical Biology & Drug Design
-  278-325
-  17 June 2022
Graphical Abstract

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
- Chemical Biology & Drug Design
-  271-277
-  11 May 2022
Graphical Abstract

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.