Investigations of Electronic, Structural, and In Silico Anticancer Potential of Persuasive Phytoestrogenic Isoflavene-Based Mannich Bases.

Isoflavenes have received the greatest research attention among the many groups of phytoestrogens. In this study, various isoflavene-based Mannich bases were selected for their theoretical studies. The purpose of this research was to discover the binding potential of all the designated Mannich bases acting as inhibitors against cancerous proteins EGFR, cMet, hTrkA, and HER2 (PDB codes: 5GTY, 3RHK, 6PL2, and 7JXH, respectively). For their virtual screening, DFT calculations and molecular docking studies were undertaken using in silico software. Docking studies predicted that ligands 5 and 15 exhibited the highest docking score by forming hydrogen bonds within the active pocket of protein 6PL2, ligands 1 and 15 both with protein 3RHK, and 7JXH, 12, and 17 with protein 5GTY. Rendering to the trends in polarizability and dipole moment, the energy gap values (0.2175 eV, 0.2106 eV) for the firm conformers of Mannich bases (1 and 4) replicate the increase in bioactivity and chemical reactivity. The energy gap values (0.2214 eV and 0.2172 eV) of benzoxazine-substituted isoflavene-based Mannich bases (9 and 10) reflect the increase in chemical potential due to the most stable conformational arrangements. The energy gap values (0.2188 eV and 0.2181 eV) of isoflavenes with tertiary amine-based Mannich bases (14 and 17) reflect the increase in chemical reactivity and bioactivity due to the most stable conformational arrangements. ADME was also employed to explore the pharmacokinetic properties of targeted moieties. This study revealed that these ligands have a strong potential to be used as drugs for cancer treatment.

Kinetic and thermodynamic studies of novel acid phosphatase isolated and purified from Carthamus oxyacantha seedlings.

Acid phosphatase (ACP) is a key enzyme in the regulation of phosphate feeding in plants. In this study, a new ACP from C. oxyacantha was isolated to homogeneity and biochemically described for the first time. Specific activity (283 nkat/mg) was found after 2573 times purification fold and (17 %) yield. Using SDS-PAGE under denaturing and nondenaturing conditions, ACP was isolated as a monomer with a molecular weight of 36 kDa. LC-MS/MS confirmed the presence of this band, suggesting that C. oxycantha ACP is a monomer. The enzyme could also hydrolyze orthophosphate monoester with an optimal pH of 5.0 and a temperature of 50 °C. Thermodynamic parameters were also determined (Ea, ΔH°, ΔG°, and ΔS°). ACP activity was further studied in the presence of cysteine, DTT, SDS, EDTA, ß-ME, Triton-X-100 H2O2, and PMSF. The enzyme had a Km of 0.167 mM and an Ea of 9 kcal/mol for p-nitrophenyl phosphate. The biochemical properties of the C. oxyacantha enzyme distinguish it from other plant acid phosphatases and give a basic understanding of ACP in C. oxyacantha. The results of this investigation also advance our knowledge about the biochemical significance of ACP in C. oxyacantha. Thermal stability over a wide pH and temperature range make it more suitable for use in harsh industrial environments. However, further structural and physiological studies are anticipated to completely comprehend its important aspects in oxyacantha species.

Stent as a Novel Technology for Coronary Artery Disease and Their Clinical Manifestation.

Coronary artery disease (CAD) is a cardiovascular disease of the blood vessels that makes vessels, narrow and hardened and difficult to supply blood to the heart. The epidemiology of CAD disease is a common clinical syndrome of a global health priority and the burden is increasing at an alarming rate worldwide. The prevalence of CAD not only increases mortality, morbidity and worsens the patient quality of life but also puts a huge burden on the overall healthcare system. The novel risk factors include: cholesterol level, cigarette smoking, diabetics, obesity, and hypertension, respectively are the causative agents of CAD. Furthermore, the etiology of CAD is also a very complex process and several interrelated etiological factors are involved in the pathogenesis of CAD. The signs and symptoms of CAD appear like angina, heart failure, and dyspnea, myocardial infarction, and arrhythmia, respectively. The management and diagnosis of CAD include different types of medications that are used nowadays for the treatment of this disease. The highlights of the present review focused on stent technology and its useful applications. Finally, we also addressed the benefits of the stent, and its potential complications, effectiveness, indication, and contraindication that play a significant role in the recovery of CAD disease.

Facile Synthesis of ZIF-67 for the Adsorption of Methyl Green from Wastewater: Integrating Molecular Models and Experimental Evidence to Comprehend the Removal Mechanism.

Organic dyes with enduring colors which are malodorous are a significant source of environmental deterioration due to their virulent effects on aquatic life and lethal carcinogenic effects on living organisms. In this study, the adsorption of methyl green (MG), a cationic dye, was achieved by using ZIF-67, which has been deemed an effective adsorbent for the removal of contaminants from wastewater. The characterization of ZIF-67 was done by FTIR, XRD, and SEM analysis. The adsorption mechanism and characteristics were investigated with the help of control batch experiments and theoretical studies. The systematical kinetic studies and isotherms were sanctioned with a pseudo-second-order model and a Langmuir model (R2 = 0.9951), confirming the chemisorption and monolayer interaction process, respectively. The maximum removal capacities of ZIF-67 for MG was 96% at pH = 11 and T = 25 °C. DFT calculations were done to predict the active sites in MG by molecular electrostatic potential (MEP). Furthermore, both Molecular dynamics and Monte Carlo simulations were also used to study the adsorption mechanism.

Central Composite Designed Fast Dissolving Tablets for Improved Solubility of the Loaded Drug Ondansetron Hydrochloride.

Ondansetron tablets that are directly compressed using crospovidone and croscarmellose as a synthetic super disintegrant are the subject of this investigation. A central composite, response surface, randomly quadratic, nonblock (version 13.0.9.0) 32 factorial design is used to optimize the formulation (two-factor three-level). To make things even more complicated, nine different formulation batches (designated as F1-F9) were created. There were three levels of crospovidone and croscarmellose (+1, 0, -1). In addition to that, pre- and postcompressional parameters were evaluated, and all evaluated parameters were found to be within acceptable range. Among all postcompressional parameter dispersion and disintegration time, in vitro drug release experiments (to quantify the amount of medication released from the tablet) and their percentage prediction error were shown to have a significant influence on three dependent variables. Various pre- and postcompression characteristics of each active component were tested in vitro. Bulk density, tap density, angle of repose, Carr's index, and the Hausner ratio were all included in this analysis, as were many others. This tablet's hardness and friability were also assessed along with its dimension and weight variations. Additional stability studies may be conducted using the best batch of the product. For this study, we utilised the Design-Expert software to select the formulation F6, which had dispersion times of 17.67 ± 0.03 seconds, disintegration times of 120.12 ± 0.55 seconds, and percentage drug release measurements of 99.25 ± 0.36 within 30 minutes. Predicted values and experimental data had a strong correlation. Fast dissolving pills of ondansetron hydrochloride may be created by compressing the tablets directly.

Quercetin/Zinc complex and stem cells: A new drug therapy to ameliorate glycometabolic control and pulmonary dysfunction in diabetes mellitus: Structural characterization and genetic studies.

Medicinal uses and applications of metals and their complexes are of increasing clinical and commercial importance. The ligation behavior of quercetin (Q), which is a flavonoid, and its Zn (II) (Q/Zn) complex were studied and characterized based on elemental analysis, molar conductance, Fourier-transform infrared (FTIR) spectra, electronic spectra, proton nuclear magnetic resonance (1H-NMR), thermogravimetric analysis, and transmission electron microscopy (TEM). FTIR spectral data revealed that Q acts as a bidentate ligand (chelating ligand) through carbonyl C(4) = O oxygen and phenolic C(3)-OH oxygen in conjugation with Zn. Electronic, FTIR, and 1H-NMR spectral data revealed that the Q/Zn complex has a distorted octahedral geometry, with the following chemical formula: [Zn(Q)(NO3)(H2O)2].5H2O. Diabetes was induced by streptozotocin (STZ) injection. A total of 70 male albino rats were divided into seven groups: control, diabetic untreated group and diabetic groups treated with either MSCs and/or Q and/or Q/Zn or their combination. Serum insulin, glucose, C-peptide, glycosylated hemoglobin, lipid profile, and enzymatic and non-enzymatic antioxidant levels were determined. Pancreatic and lung histology and TEM for pancreatic tissues in addition to gene expression of both SOD and CAT in pulmonary tissues were evaluated. MSCs in combination with Q/Zn therapy exhibited potent protective effects against STZ induced hyperglycemia and suppressed oxidative stress, genotoxicity, glycometabolic disturbances, and structural alterations. Engrafted MSCs were found inside pancreatic tissue at the end of the experiment. In conclusion, Q/Zn with MSC therapy produced a synergistic effect against oxidative stress and genotoxicity and can be considered potential ameliorative therapy against diabetes with pulmonary dysfunction, which may benefit against COVID-19.

Novel Papaverine Metal Complexes with Potential Anticancer Activities.

Cancer is one of the leading causes of death worldwide. Although several potential therapeutic agents have been developed to efficiently treat cancer, some side effects can occur simultaneously. Papaverine, a non-narcotic opium alkaloid, is a potential anticancer drug that showed selective antitumor activity in various tumor cells. Recent studies have demonstrated that metal complexes improve the biological activity of the parent bioactive ligands. Based on those facts, herein we describe the synthesis of novel papaverine-vanadium(III), ruthenium(III) and gold(III) metal complexes aiming at enhancing the biological activity of papaverine drug. The structures of the synthesized complexes were characterized by various spectroscopic methods (IR, UV-Vis, NMR, TGA, XRD, SEM). The anticancer activity of synthesized metal complexes was evaluated in vitro against two types of cancer cell lines: human breast cancer MCF-7 cells and hepatocellular carcinoma HepG-2 cells. The results revealed that papaverine-Au(III) complex, among the synthesized complexes, possess potential antimicrobial and anticancer activities. Interestingly, the anticancer activity of papaverine-Au(III) complex against the examined cancer cell lines was higher than that of the papaverine alone, which indicates that Au-metal complexation improved the anticancer activity of the parent drug. Additionally, the Au complex showed anticancer activity against the breast cancer MCF-7 cells better than that of cisplatin. The biocompatibility experiments showed that Au complex is less toxic than the papaverine drug alone with IC50 ≈ 111 µg/mL. These results indicate that papaverine-Au(III) complex is a promising anticancer complex-drug which would make it a suitable candidate for further in vivo investigations.

Synthesis, characterization and antidiabetic effects of vanadyl(II) adenosine monophosphate amino acid mixed-ligand complexes.

Aim: This research paper is aimed at designing a novel insulin alternative for the treatment of diabetes. Materials & methods: Six novel vanadyl(II) compounds, [(AMP-2)(VO+2)(AA n -1)]·NH4 +1, were synthesized from an equimolar ratio of adenosine monophosphate, VOSO4 and amino acids (AA n ). Results: The magnetic moments and electronic spectra revealed the square pyramidal geometrical structure of the complexes. In an in vivo study, the insulin levels, blood glucose levels, lipid profiles and histology of the pancreas and liver of the animals treated with the complexes were similar to those of healthy control animals, unlike the untreated and vanadyl sulfate(II)-treated diabetic ones. Conclusion: The data gathered in the current research illustrated that vanadyl(II)-AMP-amino acid (AA) mixed-ligand complexes can function as antidiabetic agents.

Synthesis and suggestion of a new nanometric gold(III) melatonin drug complex: an interesting model for testicular protection.

AIM: Melatonin (MLT) is a major hormone secreted by the pineal gland. In this study, a gold(III) MLT (Au+3/MLT) complex has been synthesized and investigating its protective effects against testicular damage. METHODOLOGY: The structural features of the complex were investigated. For biological assessment, 30 male rats were divided into three groups for 30 days. The first control group, the second received MLT and the third received Au+3/MLT complex. RESULTS: The Au+3/MLT complex was found to be nonelectrolytic with formula (Au[MLT]2[Cl][H2O]). The ligand is monodentate and adopt square-planar geometry. Its particles range in diameter from 35 to 100 nm. MLT affords slight oxidative stress protection. The Au+3/MLT complex significantly decreases TNF-α and IL-1ß levels but elevates antioxidant enzyme capacities, reducing lipid peroxidation markers and improving testicular histological structure. CONCLUSION: The Au+3/MLT complex improves the anti-inflammatory actions of MLT, exhibits potent antioxidant activity and enhances reproductive capacity.

Synthesis, spectroscopic, thermal, antimicrobial and electrochemical characterization of some novel Ru(iii), Pt(iv) and Ir(iii) complexes of pipemidic acid.

Three new solid complexes of pipemidic acid (Pip-H) with Ru3+, Pt4+ and Ir3+ were synthesized and characterized. Pipemidic acid acts as a uni-dentate chelator through the nitrogen atom of the -NH piperazyl ring. The spectroscopic data revealed that the general formulas of Pip-H complexes are [M(L) n (Cl) x ]·yH2O ((1) M = Ru3+, L: Pip-H, n = 3, x = 3, y = 6; (2) M = Pt4+, L: Pip-NH4, n = 2, x = 4, y = 0 and (3) M = Ir3+, L: Pip-H, n = 3, x = 3, y = 6). The number of water molecules with their locations inside or outside the coordination sphere were assigned via thermal analyses (TG, DTG). The DTG curves refer to 2-3 thermal decomposition steps where the first decomposition step at a lower temperature corresponds to the loss of uncoordinated water molecules followed by the decomposition of Pip-H molecules at higher temperatures. Thermodynamic parameters (E*, ΔS*, ΔH* and ΔG*) were calculated from the TG curves using Coats-Redfern and Horowitz-Metzeger non-isothermal models. X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) techniques were carefully used to assign properly the particle sizes of the prepared Pip-H complexes. The biological enhancement of Pip-H complexes rather than free chelate were assessed in vitro against four kinds of bacteria G(+) (Staphylococcus epidermidis and Staphylococcus aureus) and G(-) (Klebsiella and Escherichia coli) as well as against the human breast cancer (MCF-7) tumor cell line.

Charge transfer interaction of organic p-acceptors with the anti-hyperuricemic drug allopurinol: Insights from IR, Raman, 1H NMR and 13C NMR spectroscopies.

The topic of charge-transfer (CT) complexation of vital drugs has attracted considerable attention in recent years owing to their significant physical and chemical properties. In this study, CT complexes derived from the reaction of the anti-hyperuricemic drug allopurinol (Allop) with organic p-acceptors [(picric acid (PA), dichlorodicyanobenzoquinone (DDQ) and chloranil (CHL)] were prepared, isolated and characterized by a range of physicochemical methods, such as IR, Raman, 1H NMR and 13C NMR spectroscopy. The stoichiometry of the complexes was verified by elemental analysis. The results show that all complexes that were formed were based on a 1:1 stoichiometric ratio. This study suggests that the complexation of Allop with either the DDQ or CHL acceptor leads to a direct p®p* transition, whereas the molecules of Allop and PA are linked by intermolecular hydrogen- bonding interactions.

Structural and spectroscopic characterizations on the charge-transfer interactions of the second generation poly(propylene amine) dendrimers with iodine and picric acid acceptors.

Herein, this study was focused to get a knowledge about the intermolecular charge transfer complexes between the second generation of poly(propylene amine) dendrimer (PPD2) with picric acid (PA) and iodine (I2) as π and σ-acceptors. The charge-transfer interaction of the PPD2 electron donor and the PA acceptor has been studied in CHCl3. The resulted data refereed to the formation of the new CT-complex with the general formula [(PPD2)(PA)4]. The 1:4 stoichiometry of the reaction was discussed upon the on elemental analysis and photometric titration. On the other hand, the 1:3½ iodine-PPD2 heptaiodide (I7(-)) charge-transfer complex has been studied spectrophotometrically in chloroform at room temperature with general formula [(PPD2)](+)I7(-). The electronic absorption bands of 2I2·I3(-) (I7(-)) are observed at 358 and 294 nm. Raman laser spectrum of the brown solid heptaiodide complex has two clearly vibration bands at 155 and 110 cm(-1) due to symmetric stretching νs(II) outer and inner bonds, respectively. The (1)H NMR spectra and differential scanning calorimetry (DSC) data of PPD2 charge-transfer complexes were discussed.

Synthesis, chemical identification, antioxidant capacities and immunological evaluation studies of a novel silver(I) carbocysteine complex.

A new silver-carbocysteine (Ccy-Ag) complex [Ag2(Ccy)2(H2O)2] has been synthesized and characterized by using a combination of FTIR, Raman, molar conductivity, (1)H NMR, electronic spectra, thermal analyses, X-ray powder diffraction (XRD) and scanning electron microscopy (SEM). The infrared spectrum of Ccy-Ag complex in comparison with carbocysteine ligand prove that Ccy behaves as monobasic bidentate chelate to the silver metal ions via the deprotonated carboxylate O atom. The assessments of Ccy and its complexation with Ag(+) in treating COPD, evaluating immune activities through measuring IL-8, TGF-ß1, VEGF and TNF-α, antioxidant activities of (Ccy-Ag) complex by measuring SOD, MDA and GPX and bronchial asthma were discussed.

Synthesis and characterization of ligational behavior of curcumin drug towards some transition metal ions: chelation effect on their thermal stability and biological activity.

Complexes of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with curcumin ligand as antitumor activity were synthesized and characterized by elemental analysis, conductometry, magnetic susceptibility, UV-Vis, IR, Raman, ESR, (1)H-NMR spectroscopy, X-ray diffraction analysis of powdered samples and thermal analysis, and screened for antimicrobial activity. The IR spectral data suggested that the ligand behaves as a monobasic bidentate ligand towards the central metal ion with an oxygen's donor atoms sequence of both -OH and C=O groups under keto-enol structure. From the microanalytical data, the stoichiometry of the complexes 1:2 (metal:ligand) was found. The ligand and their metal complexes were screened for antibacterial activity against Escherichia Coli, Staphylococcus aureus, Bacillus subtilis and Pseudomonas aeruginosa and fungicidal activity against Aspergillus flavus and Candida albicans.

Spectroscopic, thermal and antitumor investigations of sulfasalazine drug in situ complexation with alkaline earth metal ions.

The complexes of sulfasalazine (H(3)Suz) with some of alkaline metals Mg(II), Ca(II), Sr(II) and Ba(II) have been investigated. Sulfasalazine complexes were synthesized and characterized by spectroscopic tools; infrared spectra, electronic and mass spectra. The IR spectra of the prepared complexes were suggested that the H(3)Suz behaves as a bi-dentate ligand through the carboxylic and phenolic groups. The molar conductance measurements gave an idea about the non-electrolytic behavior of the H(3)Suz complexes. The thermal decomposition processes for metal(II) complexes of H(3)Suz viz: [M(HSuz)(H(2)O)(4)] (where M = Mg(II), Ca(II), Sr(II) or Ba(II)) have been accomplished on the basis of TG/DTG and DTA studies, and the formula conforms to the stoichiometry of the complexes based on elemental analysis. The kinetic analyses of the thermal decomposition were studied using the Coats-Redfern and Horowitz-Metzger equations. The antitumor and antimicrobial activities of the H(3)Suz and their alkaline metal(II) complexes were evaluated.