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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Articles

RESEARCH ARTICLE

Development of phenyl‐urea‐based small molecules that target penicillin‐binding protein 4

  •  14 June 2024

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Penicillin-binding protein 4 (PBP4) mediates Staphylococcus aureus resistance to fifth-generation cephalosporins and is required for bone invasion. PBP4 inhibitors have potential dual roles: overcoming antibiotic resistance and serving as a prophylactic for osteomyelitis. We describe a series of compounds that target PBP4 and reverse resistance to ceftobiprole.

REVIEW

Click chemistry beyond metal‐catalyzed cycloaddition as a remarkable tool for green chemical synthesis of antifungal medications

  •  11 June 2024

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The present review provides an overview of CuAAC chemical reactions with various chemical conditions and introduces triazole-based antifungal compounds which assist researchers in designing and synthesizing new antifungal triazole hybrids.

REVIEW

Exploring anticancer properties of the phytoconstituents and comparative analysis of their chemical space parameters with USFDA-approved synthetic anticancer agents

  •  11 June 2024

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The review contains the critical phytochemical constituents' in-depth molecular mechanisms, their source's chemical structures and the categories. This extends to the exhaustive and comprehensive analysis of different chemical spacing parameters of the anticancer agents derived from natural products and their comparative analysis with the USFDA-approved synthetic anticancer drugs.

RESEARCH ARTICLE

Brusatol induces ferroptosis to inhibit hepatocellular carcinoma progression by targeting ATF3

  •  11 June 2024

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In this study, we explored the mechanism of action of brusatol in hepatocellular carcinoma. Using RNA-seq and through in vitro and in vivo studies, we determined that brusatol suppresses hepatocellular carcinoma progression by inducing ATF3-mediated ferroptosis. Therefore, our research revealed the biological effect of brusatol treatment and provided ATF3 as a novel therapeutic target and prognostic biomarker for HCC therapy.

RESEARCH ARTICLE

Synthesis and anti-SARS-CoV-2 activity of amino acid modified cephalotaxine derivatives

  •  10 June 2024

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In the present work, amino acid modified cephalotaxine derivatives were designed and synthesized based on the active Harringtonine. Some of them showed more efficient anti-SARS-CoV-2 activities in inhibiting pseudovirus infection, which may attribute to binding to the key residue of ACE2 according to the molecular docking.

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Role of calcium dysregulation in Alzheimer's disease and its therapeutic implications

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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

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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

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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

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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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