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The dose frequency of drugs belonging to class II is usually high and associated with harmful effects on the body. The study aimed to enhance the solubility of the poorly water-soluble drug amoxicillin (AM) by the solid dispersion (SD) technique. Six different SDs of AM, F1-F6, were prepared by the spray drying technique using two other carriers, HP-β-CD (F1-F3) and HPMC (F4-F6), in 1:1, 1:2, and 1:3 drug-to-polymer ratios. These SDs were analyzed to determine their practical yield, drug content, and aqueous solubility using analytical techniques such as Fourier transform infrared spectroscopy, scanning electron microscopy, thermogravimetric analysis, and powder X-ray diffraction. The effect of polymer concentration on SDs was determined using aqueous solubility

Compounds having nonlinear optical (NLO) characteristics have been proved to have a significant role in many academic and industrial areas; particularly, their leading role in surface interfaces, solid physics, materials, medicine, chemical dynamics, nuclear science, and biophysics is worth mentioning. In the present study, novel peptoids (1–4) were prepared in good yields via Ugi four-component reaction (Ugi-4CR). In addition to synthetic studies, computational calculations were executed to estimate the molecular electrostatic potential, natural bond orbital (NBO), frontier molecular orbital analysis, and NLO properties. The NBO analysis confirmed the stability of studied systems owing to containing intramolecular hydrogen bonding and hyperconjugative interactions. NLO analysis showed that investigated molecules hold noteworthy NLO response as compared to standard compounds that show potential for technology-related applications.

Colorectal cancer (CRC) is one of the most common malignancies worldwide. As current therapies toward CRC, including chemotherapy and radiotherapy, pose limitations, such as multidrug resistance (MDR) as well as the intrinsic and potential cytotoxic effects, necessitating to find more effective treatment options with fewer side effects, traditional Chinese medicine (TCM) has an advantage in complementary therapies. In the present study, 3-(4,5-dimethylthiozol-2-yl)-2,5-diphenyltetrazolium bromide (MTT assays), trypan blue staining, colony formation, 4,6-diamidino-2-phenylindole dihydrochloride (DAPI) staining, cell cycle determination, and Annexin V-FITC/PI staining were used to examine the efficacy of Sanjie Yiliu Formula (SJYLF) against CRC proliferation and to investigate its underlying molecular mechanisms through protein expression of various proapoptotic factors by quantitative polymerase chain reaction (q-PCR) and Western blotting. This four-herb-TCM SJYLF can be suggested as one of the decoctions clinically effective in late-stage cancer treatment. Our results suggest that SJYLF robustly decreased the viability of only CRC cell lines (HCT-8, SW-480, HT-29, and DLD-1) and not the normal human kidney cells (HK-2). Moreover, SJYLF significantly suppressed proliferation and induced apoptosis in HCT-8 and downregulated cyclin D1, CDK4, and BCL-2, while Bax expression was upregulated at both mRNA and protein expression levels.

Continuous inhalation of coal dust among coal workers leads to a variety of disorders. The present study aims to evaluate the potential oxidative stress associated with coal dust generated from coal mining activities among exposed workers through the antioxidant enzyme system, including superoxide dismutase (SOD), catalase (CAT), and glutathione (GSH). In this study cohort, intensive coal mine workers were assessed for antioxidant variations. Blood samples were collected from dust-exposed workers (engaged in different activities at coal mines; n = 311) and residents of the same city (nonexposed, control group; n = 50). The workers' exposure to coal dust was categorized based on working area (administrative group, surface workers, underground workers), working hours (up to 8 h and more than 8 h), and time of service. The results showed significantly altered activities of SOD, CAT, and GSH among the whole exposed group and its categories compared to the control group. A significant difference was also observed between high- and low-exposure groups. Statistical analysis revealed a negative correlation between antioxidant activity (catalase and SOD) and coal dust levels. Besides, coal exposure was associated with the time of service, smoking status, and dietary habits. The findings of this study reveal higher oxidative stress among highly exposed coal mine workers (underground workers > surface workers > administrative group > nonexposed group), and longer working hours have more pronounced adverse effects on workers' health.

Crystalline organic compounds, 2-amino-6-methylpyrimidin-4-yl benzenesulfonate (AMPBS) and 2,6-diaminopyrimidin-4-yl benzenesulfonate (DAPBS), were prepared via O-benzenesulfonylation of 2-amino-6-methylpyrimidin-4-ol 1 and 2,6-diaminopyrimidin-4-ol 2, respectively. The structural interpretations were achieved unambiguously by single-crystal X-ray diffraction (SC-XRD) analysis. The Hirshfeld surface study showed that C-H···O, N-H···N, and especially C-H···C hydrogen bond interactions are the key contributors to the intermolecular stabilization in the crystal. Density functional theory (DFT) studies were used to obtain a better understanding of natural bond orbitals (NBOs) and nonlinear optical (NLO) analysis for AMPBS and DAPBS at the B3LYP/6-311G(d,p) level. The time-dependent density functional theory (TD-DFT)/CAM-B3LYP/6-311G(d,p) level was employed for frontier molecular orbital analysis of both compounds. DFT-based vibrations for C-H, C=N, N-H, and stretching for C-C were found to be in good agreement with the experimental data. Overall, the theoretical findings were acquired in correspondence to the SC-XRD-based parameters. Intracharge transfer occurred in AMPBS and DAPBS compounds, which was evaluated through FMO activity. Global reactivity indices had been acquired utilizing energies of HOMO-LUMO orbitals. Overall, the theoretical findings related to AMPBS and DAPBS consist of promising correspondence to experimental findings. The theoretical-based study also exhibited that both AMPBS and DAPBS compounds contain promising NLO features.

The organic compounds with a π-bond system lead to electric charge delocalization which enables them to reveal fascinating nonlinear optical properties. Mono-carbonyl curcuminoids also have an appealing skeleton from the conjugation view point. Interesting chemical structures of the 3,5-bis(arylidene)-N-benzenesulfonyl-4-piperidone derivatives motivated us to perform density functional theory (DFT)-based studies. Therefore, computations using the B3LYP/6-311G(d,p) functional of DFT were executed to explore geometric parameters, highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energies, and natural bond orbital (NBO) analyses. Moreover, three different functionals such as HF, B3LYP, and M06 with the 6-311G(d,p) basis set were used to investigate the average polarizability ⟨α⟩ and first hyperpolarizability (βtot)-based properties of all compounds. A good concurrence among calculated and experimental parameters was obtained through root mean square error calculations. The molecular stability of piperidone derivatives was examined using the Hirshfeld surface and NBO analyses. Natural population analysis was also performed to obtain insights about atomic charges. Calculated HOMO–LUMO energies showed that charge transfer interactions take place within the molecules. Moreover, global reactivity parameters including electronegativity, chemical hardness, softness, ionization potential, and electrophilicity were calculated using the HOMO and LUMO energies. The average polarizability ⟨α⟩ and first hyperpolarizability (βtot) values of all compounds were observed to be larger in magnitude at the aforesaid functional than the standard compound.