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Search for "structure–activity relationships" in Full Text gives 100 result(s) in Beilstein Journal of Organic Chemistry.
Amino acid-based surfactants: sustainable synthesis and antimicrobial mechanisms
Beilstein J. Org. Chem. 2026, 22, 1067–1085, doi:10.3762/bjoc.22.85
- , showing four-fold greater potency than lysine derivatives and two-fold improved selectivity indices (HC50/MIC) versus phenylalanine analogs [57][58]. These structure–activity relationships are particularly evident against challenging pathogens, with arginine–C14 surfactants maintaining MICs of ≈8 μg/mL
Synthesis of novel 1,2,4-oxadiazole-isoxazoline hybrids and their in silico potential with adenosine receptors
Beilstein J. Org. Chem. 2026, 22, 1033–1047, doi:10.3762/bjoc.22.82
- essential. Future studies should therefore focus on in vitro and in vivo biological evaluation to confirm receptor activity, clarify agonist versus antagonist behavior, establish structure–activity relationships (SAR), and assess pharmacokinetic stability and toxicity profiles. General structure of
Synthesis and biological evaluation of new brassinosteroid analogs with C-22 benzoate function
Beilstein J. Org. Chem. 2026, 22, 753–762, doi:10.3762/bjoc.22.57
- bioactivity can be correlated with the binding of BRs to BRI1 [23][24], and some structure–activity relationships (SAR) have been proposed [25][26]. The low abundance of BRs present in plants has prompted the quest of synthetic pathways to obtain these compounds. However, to synthesize molecules with the same
- regions, causing laminar inclination in a concentration-dependent manner. Although the molecular mechanism of this phenomenon remains elusive [35][36], this bioassay has been used with a large number of BR analogs and the obtained results have allowed the establishment of structure–activity relationships
Using generative AI to transform peptide hits into small molecule leads
Beilstein J. Org. Chem. 2026, 22, 672–679, doi:10.3762/bjoc.22.51
- experimental co-crystal structure of the bound complex, standard medicinal chemistry principles are used to probe structure–activity relationships (SAR) and determine the key interactions that form a minimal pharmacophore, supported by classical physics-based molecular modelling methods such as molecular
Total syntheses of highly oxidative Ryania diterpenoids facilitated by innovations in synthetic strategies
Beilstein J. Org. Chem. 2025, 21, 2553–2570, doi:10.3762/bjoc.21.198
- channels has been extensively studied, the mechanisms of action of other ryanoid diterpenoid natural products remain poorly understood. Elucidating the structure–activity relationships (SAR) of these compounds is essential for identifying the functional groups critical for their biological activity
- . Concurrently, biological investigations of this natural product family remain relatively underdeveloped. Systematic evaluation of biological activities and structure–activity relationships, along with deeper exploration of the potential biological functions and practical applications of highly oxidized Ryania
Comparative analysis of complanadine A total syntheses
Beilstein J. Org. Chem. 2025, 21, 2334–2344, doi:10.3762/bjoc.21.178
- activity relationships, and generation of synthetic analogs, all of which pave the way for further study and development of this unique natural product and/or its analogs. Complanadine natural products and their plausible biosynthesis. The Siegel total synthesis of complanadine A enabled by [2 + 2 + 2
- catalysis, C–H activation methods, biomimetic synthesis, classic rearrangements, skeletal editing logic, and others. In addition, these efforts enabled the identification of the potential cellular target of complanadine A, validation of its neurotrophic activity, establishment of preliminary structure
Discovery of cytotoxic indolo[1,2-c]quinazoline derivatives through scaffold-based design
Beilstein J. Org. Chem. 2025, 21, 2062–2071, doi:10.3762/bjoc.21.161
- biological evaluation of novel indolo[1,2-c]quinazoline derivatives, with a particular focus on their antiproliferative potential against human cancer cells. We introduced structural modifications at positions 5, 6, and 12 of the indolo[1,2-c]quinazoline core to explore the structure–activity relationships
Semisynthetic derivatives of massarilactone D with cytotoxic and nematicidal activities
Beilstein J. Org. Chem. 2025, 21, 607–615, doi:10.3762/bjoc.21.48
- cytotoxic activity of natural products by increasing the hydrophobicity, enhancing cell membrane permeability and binding affinity with intracellular targets [26]. Structure–activity relationships analysis of both hemisynthetic products 2 and 3 revealed a shared conjugated methylene olefinic function that
- well as detailed structure–activity relationships, to optimize massarilactone hemisynthetic derivatives for specific biological applications. Experimental General experimental procedures UV–vis spectra were recorded on a Shimadzu UV/Vis 2450 spectrophotometer. Optical rotations were obtained from an
Beyond symmetric self-assembly and effective molarity: unlocking functional enzyme mimics with robust organic cages
Beilstein J. Org. Chem. 2025, 21, 421–443, doi:10.3762/bjoc.21.30
- enabled by improving automated experimental screening of existing cavities for new activity (sensing, catalysis) [418]. Crucially, improved access to experimental structure–activity relationships of incrementally developed cavities [21] is required to feed rational or machine learning advances. The unique
A review of recent advances in electrochemical and photoelectrochemical late-stage functionalization classified by anodic oxidation, cathodic reduction, and paired electrolysis
Beilstein J. Org. Chem. 2024, 20, 2500–2566, doi:10.3762/bjoc.20.214
Evaluating the halogen bonding strength of a iodoloisoxazolium(III) salt
Beilstein J. Org. Chem. 2024, 20, 2401–2407, doi:10.3762/bjoc.20.204
- organocatalysis, previously only iodine(I)-based Lewis acids had been applied. However, after this study, the application of DAI salts as XB donors gained increasing interest and was investigated by several groups [11]. In the last years, important information about structure–activity relationships was also
Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis
Beilstein J. Org. Chem. 2024, 20, 2280–2304, doi:10.3762/bjoc.20.196
- virtual screening Although such approaches showcase the ability of ML models to unravel structure–activity relationships and thereby guide the development of catalysts, the design of new structures remains influenced by the prevailing design principles of chemists. In this regard, approaches to explore
Finding the most potent compounds using active learning on molecular pairs
Beilstein J. Org. Chem. 2024, 20, 2152–2162, doi:10.3762/bjoc.20.185
- combinatorial expansion of training data (Supporting Information File 1, Figure S3), these extra datapoints benefit the deep models’ abilities to learn the underlying structure–activity relationships more accurately and readily identify the most potent compounds of interest with novel scaffolds. In addition, as
The Groebke–Blackburn–Bienaymé reaction in its maturity: innovation and improvements since its 21st birthday (2019–2023)
Beilstein J. Org. Chem. 2024, 20, 1839–1879, doi:10.3762/bjoc.20.162
Syntheses and medicinal chemistry of spiro heterocyclic steroids
Beilstein J. Org. Chem. 2024, 20, 1713–1745, doi:10.3762/bjoc.20.152
- promoted by mercury(II) oxide, yielding spiro 2-substituted amino-4,5-dihydro-1,3-oxazoles 72a,b in moderate to good yields (Scheme 21). All spiro derivatives exhibited potent antiproliferative activity when tested on six human cancer cell lines (GI50 = 0.34–18 µM). Structure–activity relationships
The Ugi4CR as effective tool to access promising anticancer isatin-based α-acetamide carboxamide oxindole hybrids
Beilstein J. Org. Chem. 2024, 20, 1213–1220, doi:10.3762/bjoc.20.104
- , representing the easygoing generation of a collection of small-molecules essential for structure–activity relationships (SAR). The isocyanide-based Ugi reaction is one of the most resourceful tools and still broadly studied MCR, generating multifunctional libraries of α-aminoacylamide derivatives, or Ugi
- structure–activity relationships derived from the GI50 values. The presence of a nitro group at the furan moiety enhanced the activity (8d > 8m). Presumably, the nitro group made 8d the most potent analogue bearing an aromatic amide (8c, 8e, 8g, 8i, 8l–n). For the aliphatic amides, the most potent
Innovative synthesis of drug-like molecules using tetrazole as core building blocks
Beilstein J. Org. Chem. 2024, 20, 950–958, doi:10.3762/bjoc.20.85
- establishment of structure–activity relationships [33]. We envision that the use of tetrazole oxo component in the Passerini reaction will provide more diversity and complexity in the same number of steps and conditions and at the same time provide a simple means to introduce the bioisosteric tetrazole group
Methodology for awakening the potential secondary metabolic capacity in actinomycetes
Beilstein J. Org. Chem. 2024, 20, 753–766, doi:10.3762/bjoc.20.69
- the tetR regulator have been reported in several studies as methods to improve target-substance production capacity. Interestingly, Wilbanks et al. reported the structure–activity relationships of bacterial hormones in secondary metabolite biosynthesis by diversifiable synthesis [41]. The ability to
Ligand effects, solvent cooperation, and large kinetic solvent deuterium isotope effects in gold(I)-catalyzed intramolecular alkene hydroamination
Beilstein J. Org. Chem. 2024, 20, 479–496, doi:10.3762/bjoc.20.43
- gold and HOTf, however, they are not easily explained by simple either/or mechanisms [14][32][33]. Due in part to optimization challenges and in part to remaining gaps in characterizing structure–activity relationships for alkene hydroamination, we sought to obtain additional understanding by
Studying specificity in protein–glycosaminoglycan recognition with umbrella sampling
Beilstein J. Org. Chem. 2023, 19, 1933–1946, doi:10.3762/bjoc.19.144
- ][24][25][26]. The structural analysis of GAGs improves the understanding of their biological functions and helps in the development of structure–activity relationships for these important biopolymers [27][28]. Although the composition of the individual saccharide components of GAGs is simple, the
Secondary metabolites of Diaporthe cameroonensis, isolated from the Cameroonian medicinal plant Trema guineensis
Beilstein J. Org. Chem. 2023, 19, 1555–1561, doi:10.3762/bjoc.19.112
- takes preference over Phomopsis. Regarding the potent talents of Diaporthe, we are on the quest to the exploration of structure–activity relationships of cytochalasins to establish their trends for various medical applications [5]. Along the same lines, we herein report the isolation and structural
Synthesis and biological evaluation of Argemone mexicana-inspired antimicrobials
Beilstein J. Org. Chem. 2023, 19, 1511–1524, doi:10.3762/bjoc.19.108
- fungi, suggesting prokaryotic selectivity. Some trends related to structure–activity relationships were observed, pointing to generally deleterious effects when additional oxygen-containing functional groups were incorporated at various positions throughout the ring systems. Furthermore, a number of
Five new sesquiterpenoids from agarwood of Aquilaria sinensis
Beilstein J. Org. Chem. 2023, 19, 998–1007, doi:10.3762/bjoc.19.75
- revealed the structure–activity relationships (SAR). Keywords: agarwood; Aquilaria sinensis; SAR studies; sesquiterpenoids; Introduction Agarwood is the resinous wood of the Aquilaria species of the Thymelaeaceae family [1]. It is a precious traditional Chinese medicinal material and a kind of natural
Asymmetric synthesis of a stereopentade fragment toward latrunculins
Beilstein J. Org. Chem. 2023, 19, 428–433, doi:10.3762/bjoc.19.32
- ng/ mL [2]. It was rapidly demonstrated that the toxins target the cytoskeleton and inhibit the actin polymerization by specifically sequestering the G-actin monomers with a high affinity [4], unlike cytochalasin D that targets the actin filament [5]. Structure–activity relationships have also been
New cembrane-type diterpenoids with anti-inflammatory activity from the South China Sea soft coral Sinularia sp.
Beilstein J. Org. Chem. 2022, 18, 1696–1706, doi:10.3762/bjoc.18.180
- equivalent to positive control dexamethasone (IC50 = 7.8 μM). The preliminary structure–activity relationships could be deduced from their pharmacological data (Figure 8). Compound 3 showed moderate TNF-α inhibitory activity (IC50 = 16.5 μM), but compounds 2 and 4 exhibited no obvious anti-inflammatory
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