Exploration of the Anticancer Efficacy and In Silico Drug Screening Study of Fe(II) and Fe(III) Complexes of Schiff Base and Phenanthroline Ligand.

Efficient Photogeneration of Hydrogen Boosted by Long-Lived Dye-Modified Ir(III) Photosensitizers and Polyoxometalate Catalyst

Synthesis of tetranuclear cyclopalladated complex using thiosemicarbazone derivative ligand: Spectral, biological and molecular docking studies

Synthesis, spectroscopic, computational, molecular docking, antidiabetic(in vitro & in vivo) DNA and BSA interaction studies of ruthenium(II) carboxylate complexes.

We have developed a novel approach to introduce zwitterions into polyurethane for the preparation of antibiofouling coating. First, the thiol-ene click reaction between 2-(dimethylamino)ethyl methacrylate (DMAEMA) and 3-mercapto-1,2-propanediol (TPG) is used to synthesize dihydroxy-terminated DMAEMA (DMA(OH)2) under UV catalysis. The product has been proved by gel permeation chromatography (GPC), Fourier transform infrared spectrum (FT-IR), proton nuclear magnetic resonance ((1)H NMR), and high resolution mass spectrometry (HRMS). DMA(OH)2 is then incorporated into polyurethane as side groups by polyaddition with diisocyanate and further reacts with 1,3-propane sultone to obtain the zwitterionic polyurethanes. The presence of sulfobetaine zwitterions side groups has been demonstrated by FT-IR and X-ray photoelectron spectroscopy (XPS). Thermal analysis indicates that the thermal stability is decreased with the increasing content of zwitterionions. The antibiofouling property of polyurethanes has been investigated by the measurement of adsorption of fibrinogen, bovine serum albumin (BSA), and lysozyme on the polyurethanes surface using quartz crystal microbalance with dissipation (QCM-D). The results show that the polyurethane coatings exhibit effective nonspecific protein resistance at higher content of zwitterionic side groups.

In this study, we successfully designed and developed novel hybrid compounds integrating thiazole and pyrazole pharmacophores through a molecular hybridization approach. The synthesis was carried out through the Vilsmeier-Haack reaction, and the structural elucidation of these hybrids was achieved using FTIR, 1H NMR, 13C NMR, and high-resolution mass spectrometry (HRMS). The in vitro anticancer potency was evaluated against the MCF-7 cell line. Notably, compound IVc exhibited the highest anticancer activity among all tested compounds, with an IC50 value of 126.98µM, compared to standard 5-fluorouracil (IC50=69.64µM). Molecular docking studies with VEGFR-2 kinase (PDB ID: 4ASD) revealed the strong interactions between compound IVc and key residues, including CYS919A, LEU840A, VAL848A, VAL848A, ALA866A, VAL916A, PHE918A, LEU1035A, and PHE1047A. These findings were further validated by molecular dynamic simulations, which confirmed the structural stability of ligand-receptor complex over the entirety of the 100ns simulation. Additionally, ADMET predictions indicated favorable pharmacokinetic properties, including excellent intestinal absorption, absence of hepatotoxicity, and strong drug-like characteristics. Collectively, this work provides valuable insights for designing thiazole-pyrazole derivatives as promising candidates for breast cancer treatment.

There is mounting scientific evidence from both animal, and in vitro studies that suggest deleterious effects on human health from inhaled uranium. Serum albumin plays a significant role in carrying, buffering and nutrition. In order to study the interaction between uranium and proteins, as well as the in vivo mechanism of uranium metabolic pathway and biological effect, the orthogonal design experiments in four levels and the three factors were carried out in this research. The results showed that the best reaction conditions between uranyl ions and BSA (Bovine Serum Albumin) was pH3.0, when uranyl ions concentration was 0.60 mg/mL, BSA concentrations was 0.45 mg/mL. In this research the FTIR (Fourier-transform infrared) spectra was also used to analysis the interaction between the uranium and BSA. The FTIR spectra indicated that the -O-H, -C=O of BSA contributed to the major binding groups and the uranyl ions ccould change the BSA conformation of BSA when interaction each other under different pH conditions.

Objective To establish a method that combines a series of techniques including Fourier transform infrared spectrum （FTIR）, gas chromatography-mass spectrometry （GC-MS）, high resolution mass spectrometry and nuclear magnetic resonance spectroscopy （NMR） for identification of unknown substances. Methods The unknown samples （off-white powder and yellow crystal） seized in the actual cases were detected by FTIR, GC-MS （methanol as solvent）, high resolution mass spectrometry （methanol as solvent） and NMR （deuterated methanol as solvent）. Results The mass spectrum characteristic ions m/z of the main components in the samples measured by GC-MS were 219 （base peak）, 363, 307, 304, 275, 145, 131 and 213 （base peak）, 357, 301, 298, 269, 185, 171, 145 and 131, respectively. The accurate mass numbers [M+H]+ measured by high resolution mass spectrometry were 364.203 61 and 358.212 34, respectively. The unknown samples were identified as synthetic cannabinoid new psychoactive substances 4F-MDMB-BUTINACA and MDMB-4en-PINACA after data consultation and database retrieval and comparison, combined with infrared analysis and mass spectrometry data analysis, and their structures were confirmed by 1H-NMR. Conclusion The established multi-technology joint identification method can be used to identify 4F-MDMB-BUTINACA and MDMB-4en-PINACA in unknown samples. This method is fast, convenient, accurate, reliable and practical, and can provide reference for the identification of cases involving such substances in the future.

New imidazole derivatives as aromatase inhibitor: Design, synthesis, biological activity, molecular docking, and computational ADME-Tox studies

A series of eight metalacyclic derivatives of titanium i.e. [(acac)Ti(ph)L] (TiC1–TiC7) and [LTiL] (TiC8) (where acacH = acetylacetone, ph = phenol derivatives and L = ligand L1) were synthesized in anhydrous media and were characterized employing NMR (1H and13C), UV-Vis, FT-IR and ESI-mass analyses. Viscosity assays, absorption and fluorescence spectroscopy and molecular docking studies have been extrapolated to investigate the complexes’ interaction with CT-DNA and bovine serum albumin (BSA). Interaction of the complexes with CT-DNA was validated as groove binding mode using UV-Vis absorption spectra as evidenced by their intrinsic binding constants of all wherein TiC1 and TiC2 exhibited higher values (19.4 × 105 and 5.50 × 105 M− 1) of Kb. Gel electrophoresis assay displayed that CT-DNA had a limited cleavage ability when metal complexes with different activators were present. Fluorescence technique also verified the interaction of the complexes with CT-DNA and BSA to demonstrate greater Kb values (2.84 × 104 and 6.42 × 104 M− 1) of the derivatives TiC1 and TiC2. DPPH assay was carried out to determine the radical scavenging activity of the complexes, so in-vitro cytotoxic effect on malignant cell lines was investigated by MTT Assay with MCF7 and HeLa cell lines, where complexes were observed as potent towards the HeLa cell line only. The potent TiC2 and TiC8 were screened with MTT assay against a normal HEK-293 cell line and were found to be inactive as expected. Subsequently, dual staining with acridine orange (AO) and ethidium bromide (EB) was performed to determine the cell death. Eventually, intracellular ROS was determined by DCFDA staining followed by cell cycle analysis was carried out using propidium iodide (PI) by flow cytometry to determine the phases.

Metronidazole is widely used as an antimicrobial, particularly effective against anaerobic bacteria and protozoan infections. This study investigates solvent polarity effects on the Fourier transform infrared (FTIR) spectrum, and thermodynamic and electronic properties of metronidazole via semiempirical, Hartree–Fock (HF), and density functional theory (DFT) methods. Its binding with antibacterial drugs was also investigated via molecular docking. The results showed that in water, the dipole moment and polarizability increased, indicating enhanced solubility and reactivity. Solvent-induced changes in bond lengths and angles are important for understanding the behavior of metronidazole in biological systems. FTIR reveals changes in molecular interactions due to solvation effects, especially hydrogen bonding in water. Thermodynamic calculations further revealed that polar solvents increase the energy and dipole moment, enhancing the reactivity of the molecule. Frontier molecular orbital (FMO) analysis indicated that the molecules are more stable in polar environments, while UV-Vis spectral shifts showed that the solvent affects the electronic properties. Molecular docking studies with antibacterial proteins revealed that metronidazole binds strongly to proteins, with the metronidazole-4kov complex showing the highest binding affinity. Molecular docking of metronidazole with secnidazole, tizoxanide, and caffeine enhances the binding affinities, suggesting synergistic effects. In conclusion, this study emphasizes the importance of solvent polarity for optimizing the antibacterial properties of metronidazole and its molecular docking with other drugs.

The present study describes a benzo[d]oxazole-functionalized conventional synthesis of novel [1,2,4]triazolo[3,4-b][1,3,4]thiadiazine and [1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles are formed by the condensation of 5 with bromo-substituted acetophenones and isothiocyanates. The structural elucidation of the newly synthesized compounds was accomplished using various spectroscopic techniques, for example, Fourier transform infrared, nuclear magnetic resonance (1H/13C), and high-resolution mass spectrometry. We examined all the newly synthesized compounds for their in vitro anticancer potential against breast cancer cell lines. As the most prominent one, compound 6c showed the highest anticancer activity against the MDA-MB-231 cell line and a half-maximal inhibitory concentration (IC50) value of 3.01 ± 0.45µM, which was close to that of the positive control Doxorubicin (IC50 value of 3.10 ± 0.27µM). It was also observed that compound 8e (IC50 = 3.92 ± 0.04µM) exhibited superior activity against the T47D cell line, whereas compound 6f (IC50 = 2.10 ± 0.21µM) demonstrated better activity against the MCF-7 cell line. In silico docking investigations of the representative ligands further explored the characteristic binding orientations on conserved interactions with residues like LysA:55, ValA:60, ThrA:11, GluA:14, ProA:57, AlaA:15, SerA:51, and GlyA:58 from the breast cancer estrogen receptor beta enzyme (PDB code: 1U9E). We utilized density-functional theory (DFT) analyses to deduce the molecular structures and topologies of the more energetic molecules. Furthermore, the positive absorption, distribution, metabolism, excretion, and toxicity properties of these derivatives highlight their potential as therapeutics, calling for more research into possible clinical applications. The tested compounds' structure-activity relationships are in good agreement with molecular docking and DFT studies, which demonstrate that the primary cause of the high anticancer activity of 1,2,4-triazole hybrids is the presence of a lipophilic and heterocyclic substituent on the benzo[d]oxazole component.

Several species, such as bacteria, fungi, fish, and insects, produce light through biochemical processes. Firefly D-luciferin has been studied extensively since it possesses both a high quantum yield and a wide emission wavelength. Five transition metal complexes of D-luciferin (LN) with Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) were synthesized using a 1:2 metal to ligand ratio. The structure of the synthesized complexes was confirmed utilizing spectroscopic techniques (FTIR, 1H NMR, EPR, and UV–Vis), elemental analysis, thermogravimetric analysis, molar conductivity, and magnetic susceptibility. Density functional theory (DFT/B3LYP) calculations were also used to confirm the structural characteristics and provide the fully optimized geometries of the ligand and its complexes. The results revealed that luciferin is bidentately coupled to the relevant metals in each of these complexes through two sulfur atoms of thiazole rings. Molar conductance values showed the non-electrolytic character of the synthesized complexes. Diverse techniques were employed to examine the complexes' binding affinity to calf thymus DNA, including UV–Vis, fluorescence, viscosity measurements and molecular docking. The results revealed that they bind non-covalently with DNA via groove binding. Furthermore, the interaction of these complexes with human serum albumin (HSA) was investigated via UV–Vis, fluorescence and molecular docking. The binding susceptibly of the complexes toward breast cancer (PDB: 3eqm) and liver cancer (PDB: 4mf9) proteins was assessed using molecular docking studies. Finally, human hepatocellular carcinoma cell line (HepG-2) and human breast cancer cell line (MCF-7) were used to investigate the cytotoxic activity of ligand and metal complexes. Among the five synthesized complexes, [Zn(LN)2Cl2]H2O complex has the best anticancer activity against MCF-7 and HepG-2 cell lines with IC50 values of 20 and 37.39 µM, respectively. The molecular docking studies and in vitro cytotoxicity assay showed a significant correlation.

This article reports the synthesis, characterization, and antitumor properties of newly synthesized benzimidazole-based Ag(I)-(BNHCs) complexes from their proligands. All of the compounds underwent comprehensive characterization using techniques such as 1H, COSY, 13C NMR, IR spectroscopy, electrospray ionization (ESI)-mass, elemental, and single-crystal X-ray diffraction (XRD) analysis. Density functional theory (DFT) studies were carried out to observe the electronic effects of bound ligands to modulate the selectivity and reactivity of silver complexes. Time-dependent DFT (TD-DFT) studies assessed the optical properties of synthesized complexes and were further highlighted by orbital contributions with oscillator strengths. All compounds were tested against breast cancer MCF-7 and T47D cell lines. The synergistic effects of benzimidazole-incorporated aryl constituent structuring silver complexes were also observed. Nearly all silver complexes have been found to be promising anticancer agents with the added benefit of low cytotoxic effects toward normal cells. Intriguingly, [AgL 4 (Cl)] exhibited the best cytotoxic activity among our screened complexes as IC50 values for both MCF-7 and T47D were 9 ± 1.04 and 11 ± 1.41, respectively. The apoptosis mode of cell death was confirmed by phosphatidylserine exposure and annexin V/PI staining imaging method. CT-DNA interactions of the most active silver complex ([AgL 4 (Cl)]) and its proligand (HL 4 (Cl)) were carried out to support the mode of compound-DNA interaction. Strong DNA binding affinities (K b) with compounds through electrostatic and intercalation modes induced structural changes in DNA. Moreover, molecular docking studies were carried out to comprehend the possible interactions of compounds with various receptors such as EGFR (epidermal growth factor receptor), VEGFR2 (vascular endothelial growth factor receptors), FGFR (fibroblast growth factor receptor), and SRC (proto-oncogene tyrosine kinase protein) of tyrosine kinase family serves as crucial receptors in breast cancer.

Photoinduced Carbene for Effective Photodynamic Therapy Against Hypoxic Cancer Cells

A series of novel hybrid bipyrimidine derivatives were designed, synthesized and evaluated for their anticancer activity against the breast cancer cell line MCF-7 and the lung cancer cell line A549. The structures of all the synthesized molecules were confirmed using various spectroscopic techniques. Molecular docking studies were conducted using Maestro software from Schrödinger, targeting the crystal structure of the ErbB4 kinase (PDB ID: 3BBT). Lapatinib and gefitinib were used as reference drugs to compare binding affinities with the ErbB family of receptor tyrosine kinases. Several of the synthesized bipyrimidine derivatives demonstrated promising activity, with [Formula: see text] values comparable to the standard drug doxorubicin and gefitinib. Notably, compound PP-10 exhibited equipotent effects when compared to the reference drugs in both breast and lung cancer cell lines. Additionally, compounds PP-07 and PP-09 showed significant potency against the MCF-7 cell line, while compounds PP-02, PP-09, PP-11 and PP-14 were active against the A549 cell line. These novel hybrid bipyrimidine derivatives served as potential lead molecules in the development of novel drug-like molecules for the treatment of breast and lung cancer.