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In this study, new Schiff base derivatives of α‐naphthalene acetic acid containing alkyl phenyl ether fragment have been effectively synthesized through multistep reaction process, characterized by 1H‐NMR and 13C‐NMR spectroscopy. These derivatives have been tested for their in vitro α‐amylase and α‐glucosidase inhibitory activities. In the series, 8 compounds (2j, 2f, 2e, 2m, 2a, 2b, 2l, and 2c) exhibited promising α‐amylase inhibition with IC50 values from 5.38 ± 0.36 to 14.59 ± 0.64 µg/mL. Similarly, in the case of α‐glucosidase inhibitory activity, 10 derivatives (2e, 2f, 2j, 2m, 2b, 2c, 2i, 2d, 2a, and 2l) exhibited excellent activity having IC50 values from 6.96 ± 0.39 to 16.27 ± 0.31 µg/mL, wheras the remaining derivatives exhibited good‐to‐least antidiabetic potential. The ADME properties were calculated for all Schiff base derivatives using Swiss‐ADME web tool. Furthermore, the docking studies identified the binding modes of the compounds. [ABSTRACT FROM AUTHOR]

Alpha‐amylase plays a crucial role in blood glucose levels, and thus, its inhibitor can be used to control diabetes. Thus, in vitro alpha‐amylase inhibitory activities were studied for synthesized benzoxazole compounds. The 2‐amino‐benzoxazoles were prepared by reacting 2‐aminophenol with cyanogen bromide, which was coupled with phenoxy acetic acid derivatives (6 a‐n). The compound 6 h was found to be significantly active with IC50 values of 348.43 μg/mL against alpha‐amylase compared to acarbose (IC50=682.54 μg/mL). The molecular docking and molecular dynamic simulation showed better affinity and stability of 6 h at the binding site of the alpha‐amylase protein. Further, a preliminary bioevalauation and antidiabetic study were done through in vivo using SD rats. The efficacy study showed a significant improvement in glucose levels, total cholesterol, triglyceride, LDL, and HDL levels in the compound 6 h and was found to be a lead antidiabetic agent. [ABSTRACT FROM AUTHOR]

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Introduction: We aim to explore the association between NSAIDs consumption, Symptomatic Slow Action Drugs for Osteoarthritis (SYSADOA), analgesics, and antiplatelet drugs, and decline in renal function by estimated Glomerular Filtration Rate (eGFR). Methods: We performed a case-control study using the SIDIAP database in Catalonia. We considered defined cases, patients with an eGFR value ≤ 45 ml/min/1.73 m2 in the period 2010–2015 with a previous eGFR value ≥ 60, and no eGFR ≥ 60 after this period. Controls had an eGFR ≥ 60 with no previous eGFR < 60. Five controls were selected for each case, matched by sex, age, index date, Diabetes Mellitus and Hypertension. We estimated Odds Ratios (OR, 95% Confidence Intervals) of decline in renal function for drugs group adjusting with logistic regression models, by consumption measured in DDD. There were n = 18,905 cases and n = 94,456 controls. The mean age was 77 years, 59% were women. The multivariate adjusted model showed a low risk for eGFR decline for NSAIDs (0.92;0.88–0.97), SYSADOA (0.87;0.83–0.91) and acetaminophen (0.84;0.79–0.89), and an high risk for metamizole (1.07;1.03–1.12), and antiplatelet drugs (1.07;1.03–1.11). The low risk in NSAIDs was limited to propionic acid derivatives (0.92;0.88–0.96), whereas an high risk was observed for high doses in both acetic acid derivatives (1.09;1.03–1.15) and Coxibs (1.19;1.08–1.30). Medium and high use of major opioids shows a high risk (1.15;1.03–1.29). Triflusal showed high risk at medium (1.23;1.02–1.48) and high use (1.68;1.40–2.01). Conclusion: We observed a decline in renal function associated with metamizole and antiplatelet agent, especially triflusal, and with high use of acetic acid derivates, Coxibs, and major opioids. Further studies are necessary to confirm these results. [ABSTRACT FROM AUTHOR]

The nuclear receptor-related factor 1 (Nurr1), an orphan nuclear receptor in microglia, has been recognized as a major player in attenuating the transcription of the pro-inflammatory genes to maintain CNS homeostasis. In this study, we investigate Nurr1 trans-repression activity by targeting this receptor with one of the indole derivatives 3-Indole acetic acid hydrazide (IAAH) loaded onto zinc iron oxide (ZnFe2O4) NPs coated with PEG. XRD, SEM, FTIR, UV–Vis spectroscopy, and DLS were used to characterize the synthesized IAAH-NPs. The anti-inflammatory properties of IAAH-NPs on LPS-stimulated SimA9 microglia were assayed by measuring pro-inflammatory cytokine gene expressions and protein levels using RT-PCR and ELISA, respectively. As a result, IAAH-NPs showed an ability to suppress pro-inflammatory genes, including IL-6, IL-1β, and TNF-α in LPS-stimulated SimA9 via targeting Nurr1. The current study suggests that ZnFe2O4 NPs as a delivery system can increase the efficiency of cellular uptake and enhance the IAAH ability to inhibit the pro-inflammatory cytokines. Collectively, we demonstrate that IAAH-NPs is a potential modulator of Nurr1 that combines nanotechnology as a delivery system to suppress neuroinflammation in CNS which opens a window for possible ambitious neuroprotective therapeutic approaches to neuro disorders. [ABSTRACT FROM AUTHOR]

Objective: To describe patients with NSAID‐DILI, including genetic factors associated with idiosyncratic DILI. Methods: In DILIN, subjects with presumed DILI are enrolled and followed for at least 6 months. Causality is adjudicated by a Delphic approach. HLA sequencing of multiethnic NSAID‐DILI patients and HLA allele imputation of matching population controls were performed following overall, class and drug‐based association analysis. Significant results were tested in a non‐Hispanic White (NHW) case–control replication cohort. Results: Between September 2004 and March 2022, causality was adjudicated in 2498, and 55 (41 [75%] women) were assessed as likely due to NSAIDs. Median age at onset was 55 y (range 22–83 y). Diclofenac was the causative drug in 29, celecoxib in 7, ibuprofen in 5, etodolac and meloxicam each in 4. Except for meloxicam and oxaprozin (n = 2), the liver injury was hepatocellular with median R 15–25. HLA‐DRB1*04:03 and HLA‐B*35:03 were significantly more frequent in NSAID‐DILI patients than in non‐NSAID DILI controls. Interestingly, 85% of the HLA‐DRB1*04:03 carriers developed DILI due to the use of acetic acid derivative NSAIDs, supporting the hypothesis that HLA‐DRB1*04:03 could be a drug and/or class risk factor. HLA‐B*35:03 but not HLA‐DRB1*04:03 association was confirmed in the independent NHW replication cohort, which was largely driven by diclofenac. Conclusions: Despite prevalent use, NSAID‐DILI is infrequent in the United States. Diclofenac is the most commonly implicated, and adherence to warnings of risk and close observation are recommended. The increased frequency of HLA‐B*35:03 and DRB1*04:03, driven by diclofenac, suggests the importance of immune‐mediated responses. [ABSTRACT FROM AUTHOR]

This article discusses the synthesis of 2-aminopyridine-modified peptide nucleic acids (PNAs) and their potential applications in research and diagnostics. PNAs are known for their high affinity and sequence specificity in binding to nucleic acids. The article describes the chemical modifications made to improve the properties of PNAs, such as replacing cytosine with pseudoisocytosine and using 2-aminopyridine as an alternative. The authors also outline the optimized synthetic route to produce the modified PNA monomers. The article provides detailed procedures and recommendations for the synthesis of PNAs using different synthesizers. Overall, the article offers valuable insights for researchers interested in the synthesis and applications of modified PNAs. [Extracted from the article]

COX-2 plays a key role in converting arachidonic acid into prostaglandins. This makes it a significant target for treating inflammation. Selective COX-2 inhibitors have marked a new phase in inflammatory treatment, providing significant effectiveness while reducing negative side effects. Herein, we aimed at the design and synthesis of new anti-inflammatory agents 5a–f, 7a–b, 10a–f, and 13a–b with expected selective inhibition for COX-2. Compounds 5d–f, 7b, and 10c–f showed significant COX-2 inhibition with IC50 in the range of 0.06–0.09 μM, indicating powerful pharmacological potential. In light of this, eight compounds were selected for further testing in vivo to assess their selectivity toward COX-1/COX-2 enzymes with the ability to reduce paw thickness. Compounds 5f and 7b showed significant anti-inflammatory effects without causing stomach ulcers, as they showed significant in vivo inhibition for paw thickness at 63.35% and 46.51%, as well as paw weight at 68.26% and 64.84%. Additionally, the tested compounds lowered TNF-α by 61.04% and 64.88%, as well as PGE-2 by 60.58% and 57.07%, respectively. Furthermore, these potent compounds were thoroughly analyzed for their pain-relieving effects, histological changes, and toxicological properties. Assessing renal and stomach function, as well as measuring liver enzymes AST and ALT, together with kidney indicators creatinine and urea, offered valuable information on their safety profiles. Molecular modeling studies explain the complex ways in which the strong interacts with the COX-2 enzyme. This comprehensive strategy emphasizes the therapeutic potential and safety profiling of these new analogues for managing inflammation. [ABSTRACT FROM AUTHOR]

Rhodanine-3-acetic acid derivatives are attractive compounds with versatile effects. What is very important is that compounds of this type have many biological properties. They are tested, among others, as fluorescent probes for bioimaging and aldose reductase inhibitors. Rhodanine-3-acetic acid derivatives also have antibacterial, antifungal and anticancer activity. The presented work demonstrates that a slight change in the five-membered heterocyclic substituent significantly affects the properties of the compounds under consideration. Three rhodanine-3-acetic acid derivatives (A-1–A-3) were obtained in the Knoevenagel condensation reaction with good yields, ranging from 54% to 71%. High thermal stability of the tested compounds was also demonstrated above 240 °C. The absorption and emission maxima in polar and non-polar solvents were determined. Then, the possibility of using the considered derivatives for fluorescence bioimaging was checked. Compounds A-1 and A-2 were successfully used as fluorescent dyes of fixed cells of mammalian origin. In addition, biological activity tests against bacteria and fungi were carried out. Our results showed that A-1 and A-2 showed the most excellent antimicrobial activity among the newly synthesized compounds, especially against Gram-positive bacteria. [ABSTRACT FROM AUTHOR]

Aldose reductase 2 (ALR2), an activated enzyme in the polyol pathway by hyperglycemia, has long been recognized as one of the most promising targets for complications of diabetes, especially in diabetic peripheral neuropathy (DPN). However, many of the ALR2 inhibitors have shown serious side effects due to poor selectivity over aldehyde reductase (ALR1). Herein, we describe the discovery of a series of benzothiadiazine acetic acid derivatives as potent and selective inhibitors against ALR2 and evaluation of their anti-DPN activities in vivo. Compound 15c, carrying a carbonyl group at the 3-position of the thiadiazine ring, showed high potent inhibition against ALR2 (IC50 = 33.19 nmol/L) and ∼16,109-fold selectivity for ALR2 over ALR1. Cytotoxicity assays ensured the primary biosafety of 15c. Further pharmacokinetic assay in rats indicated that 15c had a good pharmacokinetic feature (t 1/2 = 5.60 h, area under the plasma concentration time curve [AUC(0-t)] = 598.57 ± 216.5 μg/mL * h), which was superior to epalrestat (t 1/2 = 2.23 h, AUC[0-t] = 20.43 ± 3.7 μg/mL * h). Finally, in a streptozotocin-induced diabetic rat model, 15c significantly increased the nerve conduction velocities of impaired sensory and motor nerves, achieved potent inhibition of d-sorbitol production in the sciatic nerves, and significantly increased the paw withdrawal mechanical threshold. By combining the above investigations, we propose that 15c might represent a promising lead compound for the discovery of an antidiabetic peripheral neuropathy drug. Article Highlights: Benzothiadiazine acetic acid derivatives show potent and selective inhibition against aldose reductase 2. The leading compounds 15a, 15c, and 15f had low cytotoxicity on the human-derived neuroblastoma cell line SH-SY5Y and the primary dorsal root ganglion cells and had a good pharmacokinetic feature. Compound 15c significantly increased the nerve conduction velocities of impaired sensory nerves, decreased the d-sorbitol level in the sciatic nerves, and increased the paw withdrawal mechanical threshold. Compound 15c may serve as a potential antidiabetic peripheral neuropathy drug. [ABSTRACT FROM AUTHOR]

In today's evolving global world, the pharmaceutical sector faces an emerging challenge, which is the rapid surge of the global population and the consequent growth in drug production demands. Recognizing this, our study explores the urgent need to strengthen pharmaceutical production capacities, ensuring drugs are allocated and stored strategically to meet diverse regional and demographic needs. Summarizing our key findings, our research focuses on the promising area of drug demand forecasting using artificial intelligence (AI) and machine learning (ML) techniques to enhance predictions in the pharmaceutical field. Supplied with a rich dataset from Kaggle spanning 600,000 sales records from a singular pharmacy, our study embarks on a thorough exploration of univariate time series analysis. Here, we pair conventional analytical tools such as ARIMA with advanced methodologies like LSTM neural networks, all with a singular vision: refining the precision of our sales. Venturing deeper, our data underwent categorisation and were segmented into eight clusters premised on the ATC Anatomical Therapeutic Chemical (ATC) Classification System framework. This segmentation unravels the evident influence of seasonality on drug sales. The analysis not only highlights the effectiveness of machine learning models but also illuminates the remarkable success of XGBoost. This algorithm outperformed traditional models, achieving the lowest MAPE values: 17.89% for M01AB (anti-inflammatory and antirheumatic products, non-steroids, acetic acid derivatives, and related substances), 16.92% for M01AE (anti-inflammatory and antirheumatic products, non-steroids, and propionic acid derivatives), 17.98% for N02BA (analgesics, antipyretics, and anilides), and 16.05% for N02BE (analgesics, antipyretics, pyrazolones, and anilides). XGBoost further demonstrated exceptional precision with the lowest MSE scores: 28.8 for M01AB, 1518.56 for N02BE, and 350.84 for N05C (hypnotics and sedatives). Additionally, the Seasonal Naïve model recorded an MSE of 49.19 for M01AE, while the Single Exponential Smoothing model showed an MSE of 7.19 for N05B. These findings underscore the strengths derived from employing a diverse range of approaches within the forecasting series. In summary, our research accentuates the significance of leveraging machine learning techniques to derive valuable insights for pharmaceutical companies. By applying the power of these methods, companies can optimize their production, storage, distribution, and marketing practices. [ABSTRACT FROM AUTHOR]

Colorectal cancer (CRC) is one of the most commonly diagnosed malignancies with a high mortality rate. In the last few years, attention has been focused on substances of natural origin with anticancer activity. One such substance is thymol and its derivatives, which have been shown to have an antitumor effect also against CRC cells. In our study, we focused on determining the biological and antibacterial effects of thymol and thymol derivatives. Analyses were performed on a 3D model of human colon carcinoma cell lines (HCT-116 and HT-29) - spheroids. The cytotoxic (MTT assay) and genotoxic effect (comet assay) of thymol and derivatives: acetic acid thymol ester and thymol ß-D-glucoside were determined. ROS levels (ROS-Glo™ H2O2 Assay) and total antioxidant status (Randox TAS Assay) were also monitored. Last but not least, we also detected the effect of the derivatives using a disk diffusion assay and determined the number of colonies on the plates on selected bacteria such as Lacticaseibacillus rhamnosus, Lactiplantibacillus plantarum, Lacticaseibacillus paracasei, Lactobacillus brevis, Lactobacillus pentosus and Weizmannia coagulans. The derivatives did not show a significant inhibitory effect on the growth of LAB bacteria (lactic acid bacteria) in contrast to thymol. Overall, thymol derivatives are cytotoxic, genotoxic and increase ROS levels. Among the derivatives tested, acetic acid thymol ester (IC50 ~ 0.2 µg/ml) was more effective. The second derivative tested (thymol ß-D-glucoside) was effective at higher concentrations than thymol. Our research confirmed that thymol derivatives have a toxic effect on the 3D model of intestinal tumor cells, while they do not have a toxic effect on selected intestinal bacteria. Thus, they could bring new significance to the prevention or treatment of CRC. [ABSTRACT FROM AUTHOR]

A recent study published in the journal Plant & Cell Physiology explores the potential of microbial volatile compounds (mVCs) emitted by fungi to enhance plant growth and stress resistance. The study focuses on the soilborne fungus Tolypocladium inflatum GT22 and its effects on Arabidopsis thaliana. The researchers found that GT22 VCs not only promoted plant growth but also increased tolerance to copper stress and resistance against a bacterial pathogen. The study suggests that mVCs could be used as a harmless agricultural biostimulant to improve crop productivity and mitigate the trade-off between growth and defense in plants. Further research is needed to understand the molecular mechanisms and potential applications of mVCs in agriculture. [Extracted from the article]

{2-[(2-Hydroxyethyl)sulfanylmethyl]indol-3-yl}acetic ester and hydrazide were synthesized for use in the directed synthesis of {2-[(2-hydroxyethyl)sulfanylmethyl]indol-3-yl}acetic acid–derived pyrazole. Predictive analysis and in silico calculations of the bioavailability, potential toxicity, and anti-inflammatory activity of the synthesized compounds were carried out by molecular docking assessment of their inhibitory activity against cyclooxygenases. [ABSTRACT FROM AUTHOR]

A simplistic synthesis of (Z)-5-((substituted-2-(substituted phenyl)quinolin-3-yl)methylene)-2-thioxothiazolidin-4-one derivatives has been accomplished by employing acetic acid as the solvent and sodium acetate as the catalyst. We used the Suzuki-Miyaura cross coupling reaction to create carbon-carbon bonds. Our method is practical and has many benefits, such as a quicker reaction time and a higher yield under reflux conditions. For their anticancer and antibacterial activities, all produced compounds were described and tested. Compounds are some of these (IVa), (IVb), and (IVc) manifest significant antimicrobial activity. The compounds (IVe), (IVf), (IVg), and (IVh) show prominent antifungal activity. The compounds (IVi), (IVj), (IVk), and (IVl) against the breast cancer cell lines MCF-7 and MCF-10A, demonstrates strong anticancer activity. These findings imply that the rhodanine analogues might represent a fresh, potential model for anticancer and antibacterial medicines. [ABSTRACT FROM AUTHOR]

The reactions of isatins, 3-amino-1-pheyl-1H-pyrazol-5(4H)-one, and monocyclic ketones, have been developed for preparation of spiro[indoline-3,4'-pyrazolo[3,4-b]quinoline]-2,3'(6'H)-dione, spiro[cyclohepta[b]pyrazolo[4,3-e]pyridine-4,3'-indoline]-2′,3-dione, spiro[cycloocta[b]pyrazolo[4,3-e]pyridine-4,3'-indoline]-2′,3(6H)-dione, and spiro[cyclo dodeca[b]pyrazolo[4,3-e]pyridine-4,3'-indoline]-2′,3(6H)-dione derivatives in aqueous and acetic acid mixed medium. Studies have shown that water was an excellent medium for this reaction. The significant features of this method are wide substrate scope, high yields, operational simplicity, and minimal environment impact. [ABSTRACT FROM AUTHOR]

Background: Febuxostat and allopurinol are the most commonly used uric acid-lowering medications, and their safety is of great concern, especially the cardiovascular adverse reactions associated with febuxostat. We propose to study the cardiovascular toxicity of febuxostat and allopurinol using the FDA Adverse Event Reporting System (FAERS) database. Methods: A total of 64 quarters of FAERS data were downloaded from 2004 to 2019. Febuxostat- and allopurinol-related cardiovascular adverse events were extracted after data cleaning. Signal detection was conducted by reporting odds ratio (ROR) and proportional reporting ratio (PRR). Results: There were 2939 and 25,219 reports of febuxostat- and allopurinol-related cardiovascular adverse events (CVAEs), respectively. The most frequent CVAEs with febuxostat and allopurinol were edema peripheral (14.38%) and peripheral swelling (8.76%), respectively. In elderly gout patients, febuxostat is associated with an increased risk of heart failure, ischemic heart disease, hypertension, and cardiomyopathy. Febuxostat in combination with acetic acid derivatives nonsteroidal anti-inflammatory drug (NSAIDS) also increases the risk of cardiovascular adverse events. Conclusions: Compared with allopurinol, febuxostat may increase cardiovascular toxicity in patients with gout. [ABSTRACT FROM AUTHOR]

Herein, we report on the discovery and development of novel cascade N−N bond forming reactions for the synthesis of rare indazole acetic acid scaffolds. This approach allows for convenient synthesis of three distinct indazole acetic acid derivatives (unsubstituted, hydroxy, and alkoxy) by heating 3‐amino‐3‐(2‐nitroaryl)propanoic acids with an appropriate nucleophile/solvent under basic conditions. The reaction tolerates a range of functional groups and electronic effects and, in total, 23 novel indazole acetic acids were synthesized and characterized. This work offers a valuable strategy for the synthesis of useful scaffolds for drug discovery programs. [ABSTRACT FROM AUTHOR]

Aceclofenac (ACF) is a newer derivative of diclofenac, and one of the emerging NSAIDs for the treatment of various inflammatory diseases. In this research we have develop a set of 2‐(2‐(2‐((2,6‐dichlorophenyl)amino)phenyl)acetoxy)acetic acid derivatives (AR1‐AR12) using Fischer esterification in good yields and in an efficient manner. All the compounds were fully characterized physical (solubility and melting points) and chemical by spectral data analysis of FTIR, 1HNMR and 13CNMR and elemental analysis. In‐vitro anti‐inflammatory activity was performed by Chemiluminescence technique in which we found 2‐oxo‐1,2‐diphenylethyl2‐(2‐(2((2,6‐dichlorophenyl)amino)phenyl) acetoxy)acetate (AR2 71 %), 2‐(4‐formyl‐2‐methoxyphenoxy)‐2‐oxoethyl2‐(2‐((2,6 dichloro‐phenyl) amino)phenyl)acetate (AR3 74.7 %),2‐(2‐(2‐(2‐((2,6‐dichloropheny l)amino) phenyl) acetoxy) acetoxy)‐3‐(2‐(2‐(3‐((2,6‐dichlorophenyl) amino) phenyl) acetoxy)acetoxy)succinic acid (AR6 89.2 %), 2‐(4‐aminophenoxy)‐2‐oxoethyl2‐(2‐((2,6‐dichloro‐phenyl) amino) phenyl) acetate (AR8 71.1 %), 1,3‐dioxo‐2,3‐dihydro‐1H‐indene‐2,2‐diyl bis(2‐(2‐(2‐((2,6‐dichlorophenyl)amino)phenyl)acetoxy)acetate) (AR9 76.3 %) found more potent as compared to parent compound while AR3, AR6 and AR9 highly potent than standard reference ibuprofen (73.2 %). The current molecular docking study was performed In order to check the suitable method for the binding of target ligands and proteins Glide docking with extra precision (XP) mode. The hydrogen bonding interactions of Aceclofenac are prominent with Isoleucine moiety, those of compound AR‐6 shows hydrophobic interaction with active amino acid Leucine and Phenylalanine moieties. Anti‐oxidant activities were also performed, AR‐3 (79.30 %), AR‐5 (91.23 %), AR‐9 (83.43 %) AR‐12 (92.43 %) were found to be more anti‐oxidant as compared to aceclofenac (ACF) (66.46 %). These derivatives were synthesized with different aliphatic and aromatic alcohols and phenols. [ABSTRACT FROM AUTHOR]

Naproxen (6–methoxy–α–methyl–2–naphthaleneacetic acid), 1–naphthylacetic acid, 2–naphthylacetic acid and 1–pyreneacetic acid are derivatives of acetic acid bearing a naphthalene-based ring. In the present review, the coordination compounds of naproxen, 1– or 2–naphthylacetato and 1–pyreneacetato ligands are discussed in regard to their structural features (nature and nuclearity of metal ions and coordination mode of ligands), their spectroscopic and physicochemical properties and their biological activities. [ABSTRACT FROM AUTHOR]

Modern dentistry places great demands on the dental composites used for filling tooth cavities or treating cavitated tooth decay. The aim of the work was to modify the properties of composites by changing the initiators and co-initiators. This was achieved by using initiators based on a quinoxaline skeleton and co-initiators that are derivatives of acetic acid, which is an advantage of these photoinitiating systems due to the elimination of aromatic amines from the photocurable composition. The composites also differed in dental fillers. The effect of the compounds on the exothermicity of the photopolymerization process, the surface morphology of the obtained materials and the maximum compressive strength were determined. The photoinitiating capacity of the two-component systems was tested by the microcalorimetric method using the multifunctional monomer TMPTA, typical for dental filler compositions. The new photoinitiating systems show particularly good efficiency of free radical polymerization initiation, which occurs by the photoinduced intermolecular electron transfer (PET) mechanism. The comparison of the tested systems with camphorquinone, a photoinitiator traditionally used in dentistry, made it possible to observe a decrease in temperature during photopolymerization without a significant decrease in the polymerization rate or increase in photocuring time, as well as a better homogeneity of the surface of the obtained polymeric materials. This indicates that dye–acetic acid derivative systems may be useful in dental applications. [ABSTRACT FROM AUTHOR]

The acid-catalyzed cyclization of 2-aminobenzamides into 4-quinazolines was achieved using a combination of carbon and aluminum electrodes under electrochemical conditions. Overall, the method offers large substrate scope with good functional group tolerance using acetic acid as an inexpensive electrolyte. Quinazolin-4(3H)-one and 2-methylquinazolin-4(3H)-one derivatives were also prepared under similar electrochemical conditions. The transformations occurred at room temperature with moderate to good yields. A few of the quinazolin-4(3H)-one cores were successfully transformed into compounds similar to known anticancer drugs. [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel LSM83177 hydrazone analogues 5a-f , 7a-b , 10a-e , and 13a-b have been designed. • The anticancer activity of the newly synthesized hydrazones was evaluated. • 7a and 10a showed a significant potency against HT29 colon cell line. • 7a and 10a revealed a promising inhibitory activity toward p53-MDM2 interaction. • 7a and 10a induced apoptosis and arrest cell cycle at the S phase. LSM-83177 , a phenoxy acetic acid derivative, is a small molecule reported for its promising anti-tumor properties. Via inhibiting the interaction between MDM2 and p53, LSM-83177 can elevate the active p53 levels within cells, thereby promoting apoptosis and inhibiting tumor growth. Also, LSM-83177 has been shown to inhibit GST activity in colorectal cancer HT29 cells. In the current work, novel LSM-83177 hydrazone analogs 5a-f , 7a-b , 10a-e , and 13a-b have been designed according to the structure features of LSM-83177 and their binding mode in the active site of MDM2. The anti-cancer activity of the newly synthesized analogs is evaluated against the HT29 cell line. The most potent compounds, 7a and 10a , showed IC 50 = 12.48 and 10.44 µg/ml, respectively, when compared with Cisplatin (IC 50 = 11.32 µg/ml) as a reference drug. Compounds 7a and 10a were introduced for further inspection for p53-MDM2 protein–protein interaction, where they displayed IC 50 values of 3.65 and 11.08 µg/ml, respectively. Furthermore, hydrazones 7a and 10a increased the p-53 expression levels by 3.22– and 4.25-fold, respectively; in addition, they effectively reduced the GST expression levels in HT29 cancer cells with 0.56- and 0.30-fold increments in comparison to the untreated control. [ABSTRACT FROM AUTHOR]

[Display omitted] • Six noble flavanoidal-1,2,4,5-tetrazinane-6′-ones (7–12) were synthesized using flavanone derivatives and carbohydrazide in acetic acid as a reagent in ethanol employing one-pot synthesis. • Structural characterization of synthesized compounds was done using FT-IR, 1HNMR, 13CNMR, and LC-MS spectra. • In vitro antiparasitic activity was performed for all synthesized compounds against Clinostomum complanatum. • Binding of synthesized compounds with calf thymus DNA has been determined using UV–visible absorbance spectra, steady-state fluorescence spectra, competitive displacement assay with ethidium bromide (EB), CD spectral analysis, viscosity measurements, and in silico molecular docking. • Molecular Docking studies demonstrated the binding interaction with BSA enzyme through hydrogen bonding. With the developing resistance to traditional antiparasitic medications, the purpose of this study was to efficiently develop a series of six noble flavanoidal tetrazinane-6′-one derivatives by a one-pot reaction pathway. FT-IR, 1HNMR, 13CNMR, and Mass spectra were employed for the structural elucidation of the synthesized compounds (7 – 12). Clinostomum complanatum, a parasite infection model that has been well-established, demonstrated that all the synthesized compounds are potent antiparasitic agents. DNA is the main target for various medicinal compounds. As a result, the study of how small molecules attach to DNA has received a lot of attention. In the present study, we have performed various biophysical techniques to determine the mode of binding of synthesized compounds (7 – 12) with calf thymus DNA (ct-DNA). It was observed from the UV–visible absorbance and fluorescence spectra that all synthesized compounds (7 – 12) form complexes with the ct-DNA. The value of binding constant (K b) was obtained to be in the range of 4.36–––24.50 × 103 M - 1 at 298 K. Competitive displacement assay with ethidium bromide (EB), CD spectral analysis, viscosity measurements, and in silico molecular docking confirmed that ligands (7 – 12) incorporate with ct-DNA through groove binding only. Molecular docking studies were performed for all synthesized compounds with the calf thymus DNA and it was found that all the newly synthesized compounds strongly bind with the chain B of DNA in the minor groove with the value of binding energy in the range of −8.54 to −9.04 kcal per mole and several hydrogen bonding interactions. [ABSTRACT FROM AUTHOR]

Cardiovascular diseases are one of the major causes of mortalities worldwide. In the present research, new synthetic derivatives of thiazole were studied using isolated hearts and blood vessels of rats. The heart and thoracic aorta were tested with six new synthesized thiazole acetic acid derivatives (SMVA-10, SMVA-35, SMVA-40, SMVA-41, SMVA-42 and SMVA-60), and the data obtained were statistically analyzed and compared. Isolated rat hearts were used to record the changes in developed tension and heart rate, while thoracic aortas were used to measure the contractile response, before and after treatments. Analysis of the results indicated a significant (p < 0.01) increase in developed tension with the addition of SMVA-35, SMVA-40, SMVA-41 and SMVA-42, which was augmented in the presence of adrenaline without affecting the heart rate. On the other hand, acetylcholine significantly decreased the developed tension, which was significantly reversed (p < 0.01) in the presence of compounds (SMVA-35 and SMVA-60). However, in the presence of SMVA-35 and SMVA-40, acetylcholine-induced bradycardia was significantly (p < 0.01) reduced. Furthermore, only SMVA-42 induced a dose-dependent contractile response in the isolated blood vessel, which was abolished in the presence of prazosin. Therefore, it can be concluded that some of the new synthesized thiazole derivatives exhibited promising results by raising the developed tension without changing the heart rate or blood vessel function, which could be helpful in failing heart conditions. However, more research is required to fully comprehend the function, mechanism and effectiveness of the compounds. [ABSTRACT FROM AUTHOR]

• Bis -Schiff base derivatives α-naphthalene acetic acid have been successfully synthesized. • Structures of the compounds were deduced through NMR (1H and 13C) spectroscopy and evaluated for their in vitro tyrosinase inhibitory activity. • Nine compounds were found as excellent tyrosinase inhibitors. • The molecular docking and TD-DFT studies were also performed. • The drug-likeness prediction showed that these compounds showed a desirable property, such as high intestinal absorption, large volume of distribution, good BBB penetration, and low toxicity. A library of novel bis -Schiff base derivatives (2a-u) of α-naphthalene moiety was successfully synthesized by four step reactions. Following structural elucidation, these products were evaluated for their in vitro tyrosinase inhibitory potential. In the series, nine derivatives (2e, 2r, 2t, 2 g , 2 u , 2p, 2a, 2d, and 2 h) attributed excellent inhibitory activity in the range of IC 50 values from 2.3 ± 1.7 to 17.6 ± 0.9 µM superior to the standard drug kojic acid. Similarly, four compounds showed significant activities near to the standard while the remaining eight compounds displayed good to moderate inhibition with IC 50 values from 29.3 ± 2.9 to 63.2 ± 1.1 µM. The molecular docking investigations for most active compounds (2e, 2r, 2t, 2 g , 2 u , 2p, 2a, 2d, and 2 h) form high stability in binding site of the tyrosinase active site, than standard kojic acid. Frontier molecular orbitals, such as HOMO and LUMO to show the charge transfer from molecule to biological medium and MEP map to show the chemically reactive zone appropriate for drug action, are calculated using TD-DFT. Besides, the drug-likeness prediction showed that these compounds showed a desirable property, such as high intestinal absorption, large volume of distribution, good BBB penetration, and low toxicity. These bis -Schiff bases have a high oral bioavailability, which can categorized as a unique drug candidate in future. [ABSTRACT FROM AUTHOR]

Diabetes mellitus is one of the most frequent metabolic diseases associated with hyperglycemia. Although antidiabetic drugs reduce hyperglycemia, diabetic patients suffer from abnormal fluctuations in blood glucose levels leading to the onset of long-term complications. Aldose reductase inhibitors are considered a promising strategy for regulating the occurrence of diabetic-specific comorbidities. So far, epalrestat is the only drug being approved in Asian countries. In this paper, we ground our research in discovering novel epalrestat analogs that prevent chronic complications and normalize hyperglycemia. Herein, we describe the rational design and synthesis of four novel 4-thiazolidinone acetic acid derivatives (AK-1-4) being evaluated for their efficacy against aldose reductase from rat lenses and their specificity over the homologous enzyme from rat kidneys. AK-1-4 were also tested against human recombinant protein tyrosine phosphatase 1B as a key target in insulin sensitization and towards the closely related T-cell-derived enzyme. Docking analyses suggested possible binding modes on examined targets. The promising inhibitory profile of AK-4 sparked our interest in exploring its effect on the insulin-receptor signaling pathway and its ability to stimulate glucose uptake under ex vivo conditions. We further investigated the ability of AK-4 to target mitochondria acting as an uncoupling agent and impairing mitochondrial membrane potential. Herein, we report for the first time a new glucose-lowering agent (AK-4) that can combine alleviation for chronic diabetic complications without off-target adverse effects and antihyperglycemic efficacy through controlled mitochondrial uncoupling activity. Pharmacokinetic and toxicity studies in silico revealed optimal properties of AK-4 for oral administration without potential side effects. [Display omitted] • N -benzylindole-based epalrestat analogs possess selective ALR2 inhibitory power. • AK-4 inhibits rat lens ALR2 (IC 50 = 0.3 μM) and human PTP1B (IC 50 = 21.3 μM). • AK-4 stimulates glucose uptake by muscle cells more effectively than metformin. • Mitochondria uncoupling proved to be the antihyperglycemic mechanism of AK-4. • AK-4 induces proton migration into matrix without worsening coupling efficiency. [ABSTRACT FROM AUTHOR]

Novel conjugates (CP) of moxifloxacin (MXF) with fatty acids (1m–16m) were synthesized with good yields utilizing amides chemistry. They exhibit a more pronounced cytotoxic potential than the parent drug. They were the most effective for prostate cancer cells with an IC50 below 5 µM for respective conjugates with sorbic (2m), oleic (4m), 6-heptenoic (10m), linoleic (11m), caprylic (15m), and stearic (16m) acids. All derivatives were evaluated against a panel of standard and clinical bacterial strains, as well as towards mycobacteria. The highest activity towards standard isolates was observed for the acetic acid derivative 14m, followed by conjugates of unsaturated crotonic (1m) and sorbic (2m) acids. The activity of conjugates tested against an expanded panel of clinical coagulase-negative staphylococci showed that the compound (14m) was recognized as a leading structure with an MIC of 0.5 μg/mL denoted for all quinolone-susceptible isolates. In the group of CP derivatives, sorbic (2) and geranic (3) acid amides exhibited the highest bactericidal potential against clinical strains. The M. tuberculosis Spec. 210 strain was the most sensitive to sorbic (2m) conjugate and to conjugates with medium- and long-chain polyunsaturated acids. To establish the mechanism of antibacterial action, selected CP and MXF conjugates were examined in both topoisomerase IV decatenation assay and the DNA gyrase supercoiling assay, followed by suitable molecular docking studies. [ABSTRACT FROM AUTHOR]

The present study is devoted to functionalization of ethyl 2-{[3-cyano-6-(4-cyanophenyl)-4-(2,4-dichlorophenyl)pyridin-2-yl]oxy}acetate (1) by triazole-, oxadiazole- and pyrazole-nicotinonitrile hybrids, and study of their DFT and antimicrobial properties. Nicotinonitrile can be alkylated by ethyl bromoacetate, its following hydrazonolysis with hydrazine hydrate leads to the corresponding acetic acid derivative. The latter compound has been functionalized to 1,3,4-oxadiazoles by the reaction with carboxylic acid derivatives in presence of phosphorus oxychloride. 1,2,4-Triazoles and pyrazoles have been obtained by heterocyclization of pyridine 1 with phenyl/cyclohexyl isothiocyanate, acetyl acetone, ethyl acetoacetate, and ethyl cycanoacetate. Several products demonstrate moderate activity against some bacteria and fungi. [ABSTRACT FROM AUTHOR]

A simple and efficient method for the synthesis of 2-(2-(aryl)naphtho[2,1-b]furan-1-yl)acetic acid derivatives via an one-pot three-component reaction of Meldrum's acid, arylglyoxals, and ß-naphthol in the presence of triethylamine (Et3N) is reported. The protocol avoids the use of expensive catalysts, chromatographic separation and provides a wide range of novel naphtho[2,1-b]furans in excellent yields. Spectral data and elemental analysis have characterized the newly synthesized compounds. [ABSTRACT FROM AUTHOR]

Synthesis of a new class of 2-[1-({[2,2,2-trifluoro-1-(arylamino)ethylidene]amino}methyl)cyclohexyl]acetic acids and 2,2,2-trifluoro-N-({1-[2-oxo-2-(arylamino)ethyl]cyclohexyl}methyl)acetamides are described by one-pot reaction of gabapentin and trifluoroacetimidoyl chlorides in the presence and absence of titanium dioxide nanoparticles (TiO2-NPs) as a catalyst and sodium hydride as a base under an N2 atmosphere. Subsequently, a series of potentially biologically active of 2-[1({[(dialkoxyphosphoryl)(phenyl)methyl]amino}methyl)cyclohexyl] acetic acid derivatives were synthesized via reaction of gabapentin, benzaldehyde imino derivatives and trialkyl phosphites in the presence of I2/CH3COOH as catalyst. The structures of products are supported by FT-IR, ¹HNMR, 13C-NMR, 19F-NMR spectral and X-Ray crystallography data. [ABSTRACT FROM AUTHOR]

The concept of molecular design and preparation as extraction reagents and adsorbents using macrocycles, calixarenes, and as tailor-made reagents were described [[10]]. Allosteric extraction of the second gallium anion assisted by the fist gallium-loaded fluorinated secondary amide reagent. The reservation of metallic resources has been an urgent global issue with increased demand in an advanced industry. [Extracted from the article]

We prepared acetic acid derivatives using three different frameworks, calix[4]arene, alkenyltrimethylol, and trihydroxytriphenylmethane, which differ in the number and size of their coordination sites. We further investigated the extraction properties for aluminum group metal ions. All three extraction reagents exhibited increased extraction compared with the corresponding monomeric compounds, owing to structural effects. The extraction reaction and extraction equilibrium constants were determined using a slope analysis. Their extraction abilities, separation efficiencies, and potential coordination modes are discussed using the extraction equilibrium constants, half-pH values, and spectroscopic data. The calix[4]arene and trihydroxytriphenylmethane derivatives demonstrated allosteric co-extraction of indium ions (In3+) with an unexpected stoichiometry of 1:2. [ABSTRACT FROM AUTHOR]

A series of 2-arylbenzoxazole compounds possessing a cytotoxic activity as potential anticancer agents has been synthesised. Oxidative coupling of benzaldehyde with o-aminophenol utilizing lead tetraacetate approach has been used to realize the synthesis of compounds 1-11. The cytotoxicity of 1-11 have been screened against breast cancer cell line MCF-7 and human colon cancer cell line HCT-116 utilizing doxorubicin as reference drug. Among these compounds, 2-(3-benzyloxyphenyl)benzoxazole-5-acetic acid 5 and 2-(4-methoxyphenyl)benzoxazol-5-acetic acid 10, are found to be promising cytotoxic compounds against MCF-7 cell line. In addition, this study shows that the presence of acetic acid group at position 5 of benzoxazole nucleus enhances the activity. Moreover, it is noticed that the presence of oxygen atom directly linked to the phenyl substituent improves activity. The results offer a new benzoxazole based template to design and develop novel antineoplastic agents. [ABSTRACT FROM AUTHOR]

In this work, we have developed an electrochemical method to prepare 2-aminobenzoxazole by using acetic acid as an electrolyte. The key benefits of this method are being cleaner reaction pattern with minimum impurity formation, no metal catalyst used, high atom economy, robust, scalable and having a broad substrate scope. Previously, electrochemical conversions were reported with the addition of a supporting electrolyte such as tetrabutyl ammoniumbromide, sodium iodide and lithium perchlorate, but in this conversion we have removed the use of all supporting electrolytes and we have used acetic acid, which plays a dual role of opening the benzoxazole moiety and works as an electrolyte. All these electrochemical conversions were done on a electrochemical reactor prepared through a 5v mobile charger having a output current density of 0.35A.cm−2. Various pharmaceutically relevant secondary amines are coupled with benzoxazole in high yield by using this set-up. All the conversions were done at room temperature and total conversion observed in 6 h. The scale of the conversion ranges from milligram to gram. Active intermediate of Suvorexant, a medicine for insomnia, was prepared by using this method. [ABSTRACT FROM AUTHOR]

Non-classical acid–base neutralization reactions of ammonia borane (NH3·BH3, AB) with acetic acids are moderate, affected by strengths of acetic acid and its chloro derivatives, and concentrations and ratios of reactants. The experiment results indicate that only one hydridic hydrogen of B–H in AB is substituted and fortunately, four ammonia B-monoacyloxy boranes (NH3·BH2OOCR, R = CHnCl3−n, n = 0–3) are prepared. Two single crystals of 2NH3BH2OOCCH2Cl·C12H24O6 and 2NH3BH2OOCCHCl2·C12H24O6 were obtained and analyzed first. Theoretical calculations demonstrated that these reactions are two-step elimination-addition process that takes advantage of the formation of dihydrogen bonds (DHBs) and hydrogen bonds (HBs), and aminoborane (NH2BH2, AoB) is identified as the key intermediate. [ABSTRACT FROM AUTHOR]

The 1,3-benzodioxol moiety present in safrole, apiole, and myristicin essential oils and benzodioxol derivatives have shown a wide range of biological activities including antiepileptic, analgesic, antituberculosis, and antimicrobial potentials. Here, we have tested the antibacterial and antioxidant activities of a series of benzodioxol derivatives. Twelve compounds of aryl acetate and acetic acid benzodioxol were evaluated against different types of bacterial strains, including Staphylococcus aureus, Escherichia coli, Enterococcus faecalis, and Pseudomonas aeruginosa using the broth dilution method, and the most potent compound was 3e, which exhibited the bacterial growth of with MICs of 125 (S. aureus), 250 (E. coli), 220 (E. faecalis), and 100 µg/mL (P. aeruginosa). Our positive control, cinoxacin, had MICs of 250 (S. aureus), 250 (E. coli), 250 (E. faecalis), and 500 µg/mL (P. aeruginosa). Antioxidant activity was evaluated for the synthesized compounds utilizing the DPPH assay. The 3a compound was the most active with an IC50 value of 21.44 µg/mL, while the IC50 values of compounds 3b, 3e, and 3f were 96.07, 58.45, and 72.17 µg/mL, respectively. In contrast, all compounds with the acetic acid functional group had weaker activity, with an IC50 range of 193.52–289.78 µg/mL compared with the potent antioxidant agent Trolox (IC50 = 1.93 µg/mL). In the present paper, new benzodioxol-based aryl acetate and acetic acid derivatives were evaluated for their antibacterial and antioxidant activities. The outcomes revealed that the antibacterial and antioxidant properties of some of the synthesized benzodioxol aryl acetate and acetic acid derivatives can be considered as valuable materials for the pharmaceutical industry. Thus, these molecules should be further evaluated in vivo as lead compounds for the discovery of new drug candidates. [ABSTRACT FROM AUTHOR]

Diclofenac (DIC) is a phenyl acetic acid derivative which is well known for its analgesic and anti-inflammatory. In our study, the rats were divided into four groups. Group 1, control group; Group 2 received DIC-only; Groups 3 and 4 received DIC plus silymarin. The results showed that levels of CAT, SOD, GPx and GSH significantly reduced and levels of ALT, AST, ALP, total bilirubin, nitrite content, MDA, serum TNF-α and TNF-α gene expression were significantly elevated in second group compared to control group. In other hand, treatment with silymarin resulted in a significant elevation in CAT, SOD, GPx, GSH and a significant reduction in MDA, ALT, AST, ALP, total bilirubin, nitrite content, serum TNF-α, and gene expression of TNF-α in comparison with second group. Histopathological injuries were also improved by silymarin administration. The results confirm that silymarin has a protective effect on DIC-induced liver toxicity and oxidative stress in male rats. [ABSTRACT FROM AUTHOR]

2-(1-((3-Substitutedureido/thioureido)methyl)cyclohexyl)acetic acid derivatives (1–9) were synthesized from gabapentin. All the synthesized compounds were characterized by using IR, 1H-NMR, 13C-NMR spectroscopy, mass spectrometry and elemental analysis. Urea and thiourea derivatives were investigated for their potential in vitro anticancer activities on PC3 and MCF7 cancer cell lines using MTT assay. Cell apoptosis was detected by with Annexin V Assay. Our results showed that compound 8 {2-(1-((3-(2,6-dichlorophenyl)ureido)methyl)cyclohexyl)acetic acid} significantly inhibited the proliferation and growing of PC3 and MCF7 cells. Both cell types showed dysfunction of cellular morphology which induced apoptosis 10 µM concentration of compound 8 treated cells. Our results indicate that compound 8 might have significance as an anti-tumor agent against human prostate and breast cancer. The theoretical structure and activity estimation via in silico ADMET was also examined. [ABSTRACT FROM AUTHOR]

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An efficient, economical, and environmentally friendly method has been reported for one-pot synthesis of isoxazolyl amino chromenopyrrole derivatives from 4-amino-3-methyl-5-styrylisoxazoles, aryl glyoxal monohydrates and 4-aminocoumarins by using acetic acid (AcOH) as a green promoter and water as a reaction medium under heating condition. The attractive features of this method are operational simplicity, environmentally friendly, metal-free, shorter reaction time, broad substrate scope, easy purification of products and good to excellent yields. Most important of all, this one-pot method is green. [ABSTRACT FROM AUTHOR]

We report an efficient synthesis of 10b-azachrysenes and 10a-azaphenanthrene derivatives via the Hantzsch-like reaction of heterocyclic aldehydes and 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetonitrile with either dimedone or 3-aminocrotononitrile in acetic acid. [ABSTRACT FROM AUTHOR]

Introduction: Hypersensitivity to nonsteroidal anti-inflammatory drugs (NSAIDs) is reported to be the most common drug hypersensitivity. The aim of this study was to evaluate the characteristics of self-reported NSAID hypersensitivity and identify patients at high risk of NSAID hypersensitivity. Methods: Patients who presented at a single tertiary care hospital between January–December 2017 with reported NSAID hypersensitivity were evaluated. Clinical information obtained from a review of medical records was further supplemented with data gained from a telephone-administered questionnaire. Results: From a total of 535 patients with reported NSAID hypersensitivity, 301 were included in the study. The mean age of onset of NSAID hypersensitivity reaction was 30.3 ± 14.9 years old. A total of 84 patients (27.9%) were hypersensitive to 2 or more chemically unrelated NSAIDs. The leading NSAID hypersensitivity was to propionic acid derivatives (73%) followed by acetic acid derivatives (28.9%). Immediate reaction (≤1 h) was identified in 171 patients (57.8%), and angioedema was the most frequently reported symptom (179 patients, 59.5%), followed by urticaria and anaphylaxis in 85 (28.2%) and 62 (20.6%) patients, respectively. A drug provocation test was performed on 53 patients, and NSAID hypersensitivity was confirmed in 38 patients (71.6%). The independent factors identified, which could predict NSAID hypersensitivity, were personal history of allergic rhinitis/chronic rhinosinusitis (AR/CRS), onset of NSAID hypersensitivity over 15 years old, and immediate reaction. Conclusion: Angioedema was the most typical symptom, and propionic acid derivatives were the most frequently reported culprit drugs. The significant risk factors predicting NSAID hypersensitivity were personal history of AR/CRS, onset of NSAID hypersensitivity reaction over 15 years old, and immediate reaction. [ABSTRACT FROM AUTHOR]

The characterisation of electrochemically synthesised poly(3-hexylthiophene) (P3HT), poly(3-thiopheneacetic acid) (P3TAA) and poly(3-hexylthiophene-co-3-thiopheneacetic acid) (P3HT-co-P3TAA) in solution and as cast film is reported. The effect of intermolecular interactions via aggregate forming in solvents and in bulk films is analysed with FTIR, UV/Vis and fluorescence spectroscopy. The results exhibit that P3TAA has a significantly reduced mean π conjugation length of the thiophene backbone compared to P3HT. Structural defects due to hydrogen bonding in acetic acid derivatives disturb effective interchain electronic interactions, indicating that after excitation emissive excitons localise on molecule segments with shorter mean conjugation lengths. [ABSTRACT FROM AUTHOR]