This study presents the synthesis of acetyl-and fluorinated group-containing imidazol-2-ylidene silver complexes. The structures of the complexes obtained via deprotonation method were elucidated using spectroscopic techniques such as NMR, FTIR, and MS, as well as elemental analysis. In addition, the enzyme inhibition profiles of the synthesized Ag(I)-NHC complexes were thoroughly investigated against human carbonic anhydrase isoforms I and II (hCAs I and II), as well as acetylcholinesterase (AChE). Notably, compound 2f, bearing 2-chloro and 4-fluoro groups, exhibited superior inhibition potency against hCA I and AChE enzymes, with Ki values outperforming the reference inhibitors acetazolamide (AZA) and tacrine (TAC). These findings suggest that the dual halogenation pattern enhances both electrostatic and hydrophobic interactions within enzyme active sites. In addition, the cytotoxic activity of compound 2f was determined using MTT assays in SH-SY5Y (neuroblastoma), HCT-116 (colorectal carcinoma), and MCF-7 (breast adenocarcinoma) cell lines, yielding IC50 values of 35.63 +/- 0.84 mu M, 49.37 +/- 0.97 mu M, and 54.92 +/- 1.94 mu M, respectively. Further, we examined the inhibition potential of three most potent compounds (2a, 2e and 2f) with in silico molecular docking with three target proteins (hCA I, hCA II, and AChE). The binding energy score and ligand-protein interactions were indicating excellent inhibition potential of examined compounds. Overall, these results highlight the multi-target enzyme-blocking ability of 2f as a promising candidate for suppressing tumor growth.

Cancer remains one of the leading causes of death worldwide, making the search for effective anticancer agents a critical area of research. In recent years, ruthenium-based compounds have gained significant attention due to their potential as novel candidates for cancer treatment. This report aims to explore the synthesis and anticancer properties of the Ru(II)oxothiazolidine complexes. All complexes have been prepared from ligands containing hydrazinyl-oxothiazolidine moiety and [RuCl2(p-cymene)]2 substrate. The basic skeleton of the complexes is justified with 1H-, 13C-NMR, and FTIR spectroscopic methods. The proposed structures of the complexes were further confirmed with elemental analysis. The crystal structure of the complex 2a has been determined by using single-crystal X-ray diffraction. Asymmetric unit of structure contains two crystallographically independent molecules, dichloromethane and two chloride anions. All complexes exhibited strong activity against MCF-7 (breast cancer) and HCT-116 (colon cancer) cancer cell lines better than standard anticancer drug cisplatin. The complex 2a showed the highest anticancer efficacy against MCF-7 (IC50: 13.89 mu M) and HCT-116 (IC50: 14.02 mu M). DNA binding study also demonstrates that all complexes have an interaction ability to DNA. Ethidium bromide fluorescence quenching assay revealed moderate DNA binding for complex 2a suggesting partial intercalation or groove binding with ct-DNA. Meanwhile, molecular docking simulations of potent rutheniumbased oxothiazolidine complexes (1a, 1c, and 2a) against breast (MCF-7) and (1a, 1c, and 2a) colon (HCT116) cancer cell models were carried out. The findings suggest that complex 2a is the best candidate complex for both cancers. Furthermore, complexes 1a and 1c demonstrated potent cytotoxic activity against MCF-7 breast cancer cells, whereas complexes 1b and 2d exhibited significant cytotoxic effects against HCT-116 colon cancer cells.

Composite solid propellants (CSPs) are essential for rocket propulsion, consisting of ammonium perchlorate (AP) as the oxidizer, a polymeric binder like hydroxyl‑terminated polybutadiene (HTPB) and functional additives, including burning rate catalysts. Ferrocene (Fc)-based burning rate catalysts are particularly effective in enhancing CSP performance by lowering thermal decomposition temperature of AP. However, issues such as the volatility and migration of Fc-based burning rate catalyst can limit their efficiency in CSPs. Recent advancements have focused on developing Fc-based polymers, nitrogen-rich derivatives and dendrimers to improve anti-migration, catalytic efficiency and thermal stability. In addition, synthesis of Fc-based bimetallic composites and their functionalization with carbon nanotubes, graphene oxide and zeolitic imidazolate frameworks (ZIFs) have shown potential in stabilizing Fc-based burning rate catalyst and enhancing their anti-migration and catalytic properties. Molecular dynamics simulations suggest that modifications like alkylation, polar functionalization, and cyclic structures improve stability, mechanical properties, and performance of Fc derivatives. This review consolidates latest advancements in Fc-based burning rate catalysts, offering insights into their role in optimizing CSP performance for advanced propulsion systems.

Effective skin moisturization is essential for combating age-related skin deterioration and maintaining overall skin health. This study investigates the development and characterization of DL-α-tocopherol-loaded sodium alginate (SA)-based hydrogel microneedles (MNs) using a polyethylene glycol diglycidyl ether (PEGDE) crosslinking strategy for sustained, non-invasive antioxidant delivery and enhanced skin hydration. Three hydrogel formulations, SAP1, SAP2 and SAP3, were prepared with varying PEGDE to SA molar ratios, resulting in distinct swelling behaviors and crosslinking densities. SAP1 exhibited the highest swelling ratio, while SAP3 showed the lowest, which influenced the drug release profiles. SAP1α provided the fastest drug release, while SAP3α demonstrated a slowest release. SAP2α was selected for in vivo evaluation based on their balanced DL-α-tocopherol release along with favorable mechanical strength and swelling properties. SAP2α MNs significantly increased skin moisture from 13

Skin wrinkles formation is caused by reactive oxygen species (ROS) which induce degradation of collagens and fibroblasts. While antioxidants like ascorbic acid (AA) and retinoic acid (RA) aid skin rejuvenation, their delivery is hindered by skin barrier. Here AA and RA loaded cyanobacteria-inspired ROS-responsive core-shell hydrogel microneedles (AR-CSMNs) were developed from methacrolyl hydroxypropyl chitosan (HPCMA) as base material and N,N bis(acryloyl)-cystamine (BAC) as ROS-responsive crosslinker. These microneedles had pyramidal shape and sufficient mechanical strength for skin penetration. Equilibrium AA release from AR-CSMNs was 89 %, in neutral environment while RA release from these microneedles was 95 % in H2O2 solution and only 66 % without H2O2. Finally, the microneedles were utilized for wrinkles treatment in Sprague-Dawley (SD) rats. AR-CSMNs visually reduced wrinkles in rats within four days and nearly completely removed wrinkles in seven days. These microneedles demonstrated effective skin penetration and targeted drug release for therapeutic applications.

Background/Objectives: Leishmaniases are a group of neglected tropical diseases that have been overlooked, and new treatments are needed. This is because the parasites that cause it, from the Leishmania genus, have become drug-resistant, and current medications can be toxic. In this regard, arylidenehydrazinyl thiazoles emerge as a potential scaffold for creating new, effective drug candidates to combat this disease. Methods: Here, we report the synthesis of a series of arylidenehydrazinyl thiazole carboxylates (3a–m, 13 examples, 66–78%) using a simple cost-effective strategy via cyclization of aryl-substituted thiosemicarbazones and ethyl-2-chloro-3-oxobutanoate in an equimolar mixture. These compounds were investigated for their promising bioactive properties. Results: All compounds were fully characterized using spectroscopic techniques (1H-, 13C-NMR, FTIR spectroscopy, and HRMS) to confirm their purity and identity. These arylidenehydrazinyl thiazole carboxylates have been tested for their cytotoxicity against promastigote and intracellular amastigote forms of Leishmania amazonensis (IFLA/BR/1967/PH8) and the NIH/3T3 mouse fibroblast cell lines and their potential interaction with Leishmania trypanothione synthetase was explored through in silico molecular docking studies. Conclusions: The compounds showed little or no cytotoxicity against NIH/3T3 fibroblasts, compounds 3a, 3d and 3m showed low cytotoxicity to promastigote forms, but compounds 3b, 3c, 3h and 3m showed activity against amastigotes (IC50 = 15.92 µM for 3m) at the tested concentrations. In silico molecular docking studies have been deployed to investigate the structural dynamics and the stability of the complex. These findings suggested that the newly developed compounds represent promising preliminary hits for further optimization toward the treatment of diseases associated with Leishmania parasites.

We propose a series of derivatives (HDXR–HDX7) using the xanthenone-based photoactive compound (HDX) by introducing various electron-withdrawing groups at its terminal acceptors, emphasizing their potential as photovoltaic materials. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed using the M06 functional along with the 6-311G(d,p) basis set to investigate the optoelectronic and photovoltaic properties of these compounds. The frontier molecular orbitals (FMOs) revealed their energy gap in the range of 2.859−3.378 eV with the following trend: HDX4 < HDX3 < HDX6 < HDX5 < HDX7

Background: Diabetes mellitus is increasingly recognized as a risk factor for hepatitis B (HBV) and hepatitis C (HCV), yet the burden and correlates of these viral infections among diabetic patients in Lahore remain underexplored. Objective: This study aimed to determine the prevalence of hepatitis B and C viral infections among diabetic patients in Lahore and to identify key associated factors, including glycemic control and demographic variables, to inform targeted prevention strategies. Methods: A cross-sectional observational study was conducted among 103 adult diabetic patients (type 1 and type 2) at a tertiary care hospital in Lahore, employing systematic random sampling. Inclusion required age ≥18 years, confirmed diabetes, and HbA1c ≥6.5%, while patients with severe comorbidities or prior hepatitis treatment were excluded. Data were collected using structured interviews, medical record reviews, and laboratory assessment of HBsAg and anti-HCV via ELISA, confirmed by PCR when available. Glycemic status was measured using certified HbA1c assays. Statistical analysis was performed using SPSS version 28.0, with chi-square tests, t-tests, and logistic regression; ethical approval was secured in accordance with the Helsinki Declaration. Results: HBV prevalence was 43.69% and HCV prevalence was 21.36%. Poor glycemic control (HbA1c ≥8.5%) was independently associated with higher odds of both HBV (OR: 2.45, p = 0.001) and HCV (OR: 3.12, p < 0.001), while males consistently exhibited greater infection rates across strata. Conclusion: Diabetic patients in Lahore exhibit high rates of hepatitis B and C, particularly those with poor glycemic control and males, underscoring the need for routine viral screening, vaccination, and aggressive metabolic management to reduce infectious and hepatic complications in this population.

Herein, the carboxylate-based hydrazinylthiazoles (H1-H5) were synthesized and their structures were characterized through various spectroscopic techniques i.e., HRMS, NMR, FT-IR and UV-Visible. Besides synthesis, computational analysis was also performed at the M06/6-311G(d,p) level. Different analyses like frontier molecular orbitals (FMOs), UV-Visible spectral study, density of states (DOS) and transition density matrix (TDM) were done to explore the NLO response of synthesized hydrazinylthiazoles. The energy bandgap computed via FMOs was in decreasing order as H4 (4.487) > H3 (4.451) > H2 (4.442) > H1 (4.438) > H5 (4.415) in eV. Among all the investigated compounds, a larger value (8.087 x 10(-30) esu) of first hyperpolarizability (beta(tot)) was attained by compound (H4). NLO response (beta(tot)) of H1-H5 was calculated to be 20.726, 20.922, 2.758, 21.739, and 5.901 esu times larger as compared to the urea molecule (beta(tot) = 0.372 x 10(-30) esu), respectively. The second hyperpolarizability gamma(tot) value of 1.360 x 10(-34) esu for H5 is observed to be the largest among all synthesized compounds. These results indicated that the synthesized compounds may be utilized as reasonable candidates for NLO materials.

The NLO properties of D–π–A architecture-based diphenylborane chromophores can be enhanced through structural modeling by incorporating diphenylaniline-based donor units.

Herein, a series of picolinaldehyde‐based materials ( DMeP‐TFMP ) were synthesized, via the decarboxylative Suzuki coupling reaction using readily accessible 2‐formyl‐6‐pyridinoic acid, to investigate their nonlinear optical (NLO) properties. Various spectroscopic techniques like UV–vis, FT‐IR, ¹H‐NMR, and ¹ 3 C‐NMR were employed to elucidate the molecular structures of synthesized chromophores. Further, the density functional theory (DFT) and time dependent density functional theory (TD‐DFT) calculations at M06/6‐311G (d,p) level were conducted to assess their frontier molecular orbitals (FMOs), absorption properties, and nonlinear optical (NLO) insights. The DMeP displayed the minimal band gap (4.390 eV ) among the studied compounds with the highest bathochromic shift (340.476 nm). The density of states (DOS) and transition density matrix (TDM) analyses validated the charge transitions from valance to conduction band. All compounds exhibited enhanced exciton dissociation rates because of low binding energy values ( E b = 0.525 to 0.572 eV ). Furthermore, electron‐hole analysis revealed the distribution of electron and hole densities across different atoms in the compounds, indicating significant electron‐hole creation at specific atomic sites. All synthesized compounds exhibited notable linear polarizability that is, (⟨α⟩ = 2.59 × 10⁻ 2 3 ‐3.62 × 10⁻ 2 3 esu ), first hyperpolarizability ( β tot = 2.87 × 10⁻ 3 ⁰−16.4 × 10⁻ 3 ⁰ esu ), and second hyperpolarizability ( γ tot = 1.93 × 10⁻ 3 ⁵‐8.44 × 10⁻ 3 ⁵ esu ), highlighting their potential as efficient materials for advanced NLO applications.

Background: Psoriasis is a chronic, immune-mediated inflammatory skin disease affecting approximately 2–3% of the global population. Metabolic syndrome (MetS) is a cluster of metabolic abnormalities—central obesity, insulin resistance, dyslipidemia, and hypertension—that heightens the risk of cardiovascular disease and type 2 diabetes. Objective: To determine the frequency of metabolic syndrome in psoriasis patients presenting to the dermatology unit at a tertiary care hospital in, Pakistan. Methodology: This cross-sectional study was conducted from June 27, 2021, to December 26, 2021, in the dermatology unit. A total of 143 clinically diagnosed psoriasis patients aged 20–60 years of both sexes were enrolled. Key components of metabolic syndrome—including blood pressure, waist circumference, triglyceride levels, high-density lipoprotein (HDL) cholesterol, and random blood glucose—were measured in accordance with NCEP ATP III criteria. Results: Among the 143 patients, the mean age was 35.3 ± 9.2 years; 44% were male and 56% were female. The mean Body Mass Index (BMI) was 26.3 ± 3.4 kg/m². The prevalence of metabolic syndrome was 45.4%. Statistically significant associations were found between metabolic syndrome and smoking status, diabetes mellitus, elevated blood glucose levels, and increased BMI (p < 0.05). Conclusion: The frequency of metabolic syndrome among psoriasis patients in this cohort was notably high. These findings underscore the need for early screening and comprehensive management of metabolic risk factors in psoriasis patients, particularly in the local Pakistani population. Keywords: Body Mass Index, Cardiovascular Risk, Dermatology, Metabolic Syndrome, Psoriasis.

In current study, a novel series of 1,2,4-triazole based compounds (7a-7d) was synthesized and their structure confirmation was accomplished through different spectroscopic (UV-Visible, FTIR, NMR and HRMS), elemental analysis and physio-chemical methods. Besides, the electronic properties were investigated through the DFT/TDDFT approaches at M06/6-311G(d,p) functional. All the synthesized compounds showed simulated band gap in the range of 4.931-5.489 eV with absorption spectrain the range of 295-302 nm calculated experimentally. A significant charge transfer was observed with in molecules as supported by TDM and FMOs investigations. Compound 7a showed good NLO characteristics (beta(tot) =1.338 x 10(-29) and 1/4 7.547 x 10(-53) esu) among all the synthesized compounds owing to the lowest value of HOMO-LUMO band gap (4.931 eV). Hence it can be utilized as reasonable optoelectronic material for NLO devices.

This study consisting of the synthesis of naphthalene diamine-based hydrazones with different terminal moieties (MND1-MND5) through condensation reactions. Their structural confirmation was accomplished by utilizing various spectroscopic techniques: UV-Vis, FT-IR, 1H NMR, and 13C NMR. Accompanying with experimental study, quantum chemical calculations were performed at MPW1PW91/6-311 G (d, p) functional to explore the photovoltaic properties of MND1-MND5. A comparison of experimental and simulated results for vibrational and UV-Vis analyses showed a good harmony. The energy gap and absorption maxima (lambda max) of synthesized compounds were found in the range of 3.804-3.950 eV and 384.948-403.332 nm, respectively. A significant charge is transferred from central naphthalene diamine core towards terminal units as indicated by TDM maps and hole electron analysis. Further, lower values of exciton binding energy (Eb=0.729-0.742 eV) showed greater exciton dissociation rate with efficient intramolecular charge transfer. Among all synthesized compounds, NMD2 displayed with the lowest energy gap 3.804 eV, greater absorption maxima (403.332 nm), and the lowest exciton binding energy (0.730 eV), showing its significant optoelectronic characteristics. A comparative study with standard hole transport material (HTM) spiroOMe TAD illustrated a reasonable agreement which indicated that MND3-MND5 compounds might be worked as good HTMs. The above simulated finding disclosed that these synthesized naphthalene diamine-based chromophores can be utilized as photovoltaic materials.

Unfused quinoidal It-spacers were utilized to assess their impact on the optoelectronic and photovoltaic properties. The M06/6-311G(d,p) level was applied to investigate these properties of designed derivatives. All the proposed molecules showed narrow band gaps (1.47 to 2.25 eV) and wide absorption spectra (666.08-960.07 nm). Significant amount of charge transfer from the central core towards terminal acceptors was indicated by the TDM and hole-electron maps. Lower values of binding energy (0.18-0.37 eV) showed higher exciton dissociation rate in derivatives. The compound (IND5) showed the most favorable properties among all derivatives i.e., least band gap (1.47 eV), highest bathochromic shift (960.08 nm) and minimal binding energy (0.18 eV). From the photovoltaic insight, the derivatives showed significant values of Voc (1.11-1.79 V), PCE (15.33-25.15 %) and FF (0.76-0.96). Our study reveals profound insights into the design principles of optimizing the performance of organic solar cell applications based on quinoidal It - conjugated compounds.

Diabetes mellitus (DM) is a widespread disease that poses a major threat to millions of people. To address this issue, we have synthesized seventeen new 4-(adamantan-1-yl)-(2-(arylidene)hydrazinyl)thiazoles (3a-q) via Hantzsch synthetic approach. The molecular structures of all the compounds were confirmed using FT-IR, 1H- and 13C-NMR spectroscopy, and HR-mass spectrometry. Protein kinase, α-amylase, glycation, and oxidation inhibition potential of all compounds were also investigated, and it was found that compounds 3b, 3c, 3e-3g, and 3i-3q have shown excellent α-amylase inhibition (IC50 = 7.91 ± 0.07 to 28.57 ± 0.1 µM), compounds 3c, 3e, 3i, 3k, and 3p (IC50 = 30.6 ± 0.06 to 37.8 ± 0.005 ppm) were found to be highly potent anti-glycating agents, and compounds 3c, 3g, 3h, 3k, and 3m were found to be more potent protein kinase inhibitors as compared to standards. The compounds 3b, 3c, 3d, 3e, 3f, 3g, 3i, 3k, 3l, 3m, 3n, 3p, and 3q have shown good antioxidant potential (IC50 = 27.5 ± 0.09 to 48.8 ± 0.09 µM) as compared to standard ascorbic acid (IC50 = 51.3 ± 0.1 µM). The biocompatibility of all samples was also tested by employing brine shrimp lethality and in vitro hemolytic assays and was found to be safe to human erythrocytes at tested concentrations. Furthermore, the molecular docking simulation study also revealed that almost all synthesized compounds have potential interactions with target proteins at the molecular level.

Abstract In the current work, organic cyclopenta-thiophene (CPT) based derivatives (FICR and FICD1–FICD5) were designed by the modulation of end-capped acceptor group of the reference molecule i.e., FICR, to explore their nonlinear optical (NLO) response. The effect of terminal acceptor and donor groups in the tailored compounds was explored by using DFT based quantum calculations. The UV–Vis analysis, frontier molecular orbitals (FMOs), transition density matrix (TDM), natural bond orbitals (NBOs), density of states (DOS), nonlinear optical (NLO) analyses were performed at M06/6-311G(d,p) functional. The LUMO–HOMO band gaps of FICD1–FICD5 were found to be smaller (1.75–1.92 eV) comparative to FICR (1.98 eV). Moreover, the global reactivity parameters (GRPs) were correlated with the results of other analyses. FICD2 and FICD5 with lowest band gap 1.73 and 1.75 eV showed less hardness (0.86 and 0.87 eV, respectively), high softness (0.58 and 0.57 eV−1), and larger absorption spectrum (815 and 813 nm) in gaseous phase and (889 and 880 nm) in solvent phase among all entitled compounds. All the designed chromophores (FICD1–FICD5) demonstrated a significant NLO response as compared to FICR. Particularly, FICD2 and FICD5 exhibited the highest average linear polarizability (<α>) [2.86 × 10−22 and 2.88 × 10−22 esu], first hyperpolarizability (β tot) (8.43 × 10−27 and 8.35 × 10−27 esu) and second hyperpolarizability (γ tot) (13.20 × 10−32 and 13.0 × 10−32 esu) values as compared to the other derivatives. In nutshell, structural modeling of CPT based chromophores with extended acceptors, can be significantly utilized to achieve potential NLO materials.