Due to the increasing scarcity of fossil fuels and the growing demand for energy, it has become necessary to research new renewable energy sources for high-performance organic photovoltaic materials. In this context, a series of new donor–acceptor–donor compounds, based on the thieno[3,4-b]pyrazine core unit, have been designed and theoretically investigated. Donor moieties were introduced to design novel derivatives aimed at enhancing both optical absorption and charge transport properties, denoted respectively as: PTH, PTH4PF, PTH4POME, and PTHCBZ. The geometric, electronic, optical and photovoltaic characteristics of these molecular structures have been studied in depth through extensive theoretical studies. Exhibited energy gap (EH-L =EHOMO - ELUMO) ranging from 2.48 to 2.32 eV, with absorption wavelengths (λabs) between 552 and 589 nm. The Voc obtained values ranged from 0.77 to 0.99 V, while the LHE values varied between 0.59 and 0.87. This study highlights the impact of structural modifications on the electronic and photovoltaic properties of organic molecules, providing valuable guidance for the experimental design of high-efficiency organic solar cells.

Glyphosate is indeed one of the most extensively used herbicides worldwide, valued for its effectiveness in controlling weeds and increasing crop yields. However, its widespread use has prompted ongoing debates and research regarding its environmental and ecological impacts. Concerns include potential effects on non-target plant species, soil health, aquatic ecosystems, and overall biodiversity. Some studies suggest that glyphosate may influence soil microbial communities and have unintended consequences on beneficial insects and wildlife. As a result, many countries and organizations are reevaluating regulations and promoting integrated weed management practices to balance agricultural productivity with ecosystem sustainability.

This paper presents the results of a search for inhibitors targeting the SARS-CoV-2 Mpro and PLpro proteases, which are crucial enzymes involved in viral replication. The development of new molecules designed as dual non-covalent inhibitors of these proteases was based on previous research that identified a lead compound: N-phenyl-2-(7-oxo-8-(phenylaminomethyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6(7H)-yl)acetamide. This compound showed high affinity for the active sites of both Mpro and PLpro in in silico modeling. Using this lead structure as a foundation, we optimized the scaffold by introducing various substituents to create a targeted compound library. We quantitatively analyzed the relationships between the contributions of these substituents and their molecular affinity for the protease active sites. This analysis helped us identify specific substituents that enhanced interactions with both biological targets and suggest a series of 17 modified derivatives, which show promise as dual inhibitors of Mpro and PLpro. According to docking studies, all synthesized compounds demonstrated favorable interactions within the catalytic sites of both proteases. Moreover, we found that hit-ligands 7d and 7f exhibit binding scores of -9.0 kcal/mol, which are comparable to, or even higher than, those of the reference ligands WU-02 for Mpro and XR8-89 for PLpro, respectively. We successfully implemented the proposed synthetic schemes, allowing us to prepare novel compounds for subsequent in vitro evaluation.

Some new 2-(2H-chromen-3-yl)-[1,3,4]oxadiazole derivatives 8a-e using Huisgen synthesis of 1,3,4-oxadiazoles reaction. Their structures were verified by 1H NMR and and elemental analyses. Compounds 8a-e were tested against 60 human cancer cell lines for in vitro cytotoxic activities according to the international scientific programme of the US National Institute of Health – DTP (Developmental Therapeutics Program), National Cancer Institute (Bethesda, Maryland, USA). Compounds with moderate activity against certain cancer cell lines were identified. In addition, in collaboration with CO-ADD (The Community for Open Antimicrobial Drug Discovery), we have studied the antibacterial activity against the ESCAPE group of strains and the antifungal activity against C. Albicans ATCC 90028 and C. Neoformans ATCC 208821. The studies allowed us to identify 3-[5-(6-bromo-2H-chromen-3-yl)-[1,3,4]oxadiazol-2-yl]-pyridine as a compound with high antibacterial activity against E. Coli ATCC 25922 with MIC 8 μg/ml. Docking studies have shown high affinity of this compound for the bacterial DNA gyrase of Escherichia coli.

Condensed bicyclic systems with 1,3,4-thiadiazole core being annulated to pyridine or pyrimidine ones occupy prominent place in medicinal chemistry because of their broad spectrum of pharmacological properties. The combination of these heterocyclic systems into a bicyclic scaffold commonly provides much more interest in the enhanced activity profile of its analogs than their parent monocyclic constituents. Thus, a number of pyridines or pyrimidines fused to thiadiazoles are incorporated into a wide variety of therapeutically important compounds possessing a broad spectrum of biological activities. In the present review we highlight recent advances in the fast-growing research area of thiadiazolo[3,2-a]pyridines and thiadiazolo[3,2-a]pyrimidines chemistry summarizing the existing literature information with respect of their synthetic approaches. Considering such a significant pharmacological potential, as well as wide synthetic possibilities, mentioned fused heterosystems have received considerable attention from scientific community as perspective scaffold for the rational design of drug-likes candidates.

Metalaxyl-M is a modern and more efficient version of metalaxyl which is designated to provide effective control of damaging fungal diseases. This work aimed to develop and validate a low-cost, accurate, fast, and simple analytical method for determination of active ingredient metalaxyl-M using high-performance liquid chromatography with ultraviolet detection (HPLC-UV). The development of the novel method was performed on reversed-phase brownlee™ C-18 column at constant temperature 30 ºC. The mobile phase consists of acetonitrile and distilled water in volumetric ratio 62.5:37.5, a flow rate of 1.2 mL/min, and the detective wavelength at 270 nm. The validation protocol underscore in our study was SANCO/3030/99 rev. 5. Specificity, linearity, LOD, LOQ, precision, recovery, and accuracy parameters were calculated and discussed. The values for multiple correlation coefficient (R2 ≥ 0.990), relative standard deviation (RSD < 1.5 %), recoveries ranged from (99.21 - 101.16 %) were found within acceptance criteria.

Population growth and economic development have led to an increase in global energy consumption. Solar energy, a major renewable source, is essential to meeting human energy needs. This study, four new organic dyes (A1–A4) with a D–π–D–A structure using DFT and TD-DFT techniques for their potential application in dye-sensitized solar cells (DSSCs). The impact of π-bridge modifications of the A0 (reference molecule) on the structural, photovoltaic, optical and electronic properties was analyzed. The dyes showed band gaps (Egap) ranging from 2.4 to 3.5eV and absorption wavelengths (λ) from 420.16 to 627.4nm. Results suggest that the modification of the π-bridge of dye A0 enhanced intramolecular charge transfer (ICT). and improved hole injection. Theoretical open-circuit voltages (Voc) varied between 1.15 and 2.36 eV, while light harvesting efficiency (LHE) values ranged from 0.80 to 0.93. This study could effectively assist chemists in the synthesis of efficient dyes for DSSCs.

Alkylpyrimidine derivatives, particularly thiopental-based analogs, have emerged as promising scaffolds for antimicrobial drug development. In this study, we designed and synthesized a series of novel thiopental-pyrimidine hybrids (3a–c, 4) through efficient condensation reactions, and characterized these compounds by using NMR, IR, and mass spectrometry. Antimicrobial screening revealed significant activity against clinically relevant strains: derivative 3a exhibited selective inhibition of Bacillus subtilis (MIC: 10.5±0.4 mg/mL) and Escherichia coli (MIC: 22.1±0.3 mg/mL), while 3c showed potent antifungal effects against Candida albicans (MIC: 11.6±0.4 mg/mL). Molecular docking studies elucidated the mechanistic basis of this activity, with 3a binding to penicillin-binding protein (PBP; −6.4 kcal/mol) via hydrogen bonds (SER392) and hydrophobic interactions (TYR430, PRO660), and 3c coordinating with the heme iron of CYP51 (−7.8 kcal/mol) akin to fluconazole. Notably, 3c thioether linkage facilitated π-cation/anion interactions with PHE463, rationalizing its antifungal specificity. Structure-activity relationships (SAR) underscored the critical roles of electron-deficient pyrimidine cores for antibacterial activity and sulfur moieties for antifungal action. These findings position thiopental-pyrimidine hybrids as versatile leads for combating microbial resistance, with 3c representing a particularly promising antifungal candidate. Our integrated synthetic, biological, and computational approach provides a blueprint for optimizing these scaffolds for clinical translation.

Continuing the search for new antimicrobial agents with antibiofilm activity, bis-quaternary ammonium compounds based on natural (3,5-dibromo-4-hydroxyphenyl)acetic acid derivatives were synthesized.Antibacterial and antibiofilm activity of ammonium salts was evaluated in vitro against S. aureus, E. coli, and P. aeruginosa, including antibiotic-resistant strains.Bisquaternary ammonium salts 1, 5, and 6 showed antibacterial activity with MIC values ranging from 25.0 to 200.0 g/mL.Notably, these compounds demonstrated a high level of antibiofilm activity.Ammonium salts 1 and 6 reduced biofilm formation against S. aureus ATCC 25923, P. aeruginosa PA01, E. coli ATCC 25922, and antibiotic-resistant P. aeruginosa by 92 -97% at a concentration of 100.0 g/mL.In addition, compounds 1 and 6 inhibited the biofilm formation of antibiotic-resistant E. coli isolate by 60% and 63%, respectively.

This review presents 1,3,4-oxadiazole which has considerable importance in the fields of pharmacy, medicine, corrosion and coordinate chemistry. 1,3,4-oxadiazole plays a vital role and is a simple substance for many pharmacokinetic compounds such as antifungal drugs, antibacterial drugs, most cancer tumors and anti-inflammatory drugs. This study describes many methods for the synthesis of 1,3,4-oxadiazole.