Experimental and DFT studies of 2-methyl-quinoxaline and its silver (I) complex: Non-covalent interaction analysis, antimicrobial activity and molecular docking study

The current study describes the characterization and vibrational spectra (elemental analysis, FT-IR, 1H NMR and UV–Visible absorption) of 2-Methyl-quinoxaline (2-MQ) and synthesized [Ag(2-Methyl-quinoxaline)(NO3)]. The experimental investigation is supported by theoretical calculations at the DFT level. The frontier molecular orbitals (HOMO and LUMO), the global reactivity descriptors, MEP, and thermodynamic analysis are also computed to investigate the reactivity of the ligand and the complex. The intermolecular interactions in the title compound were analyzed by topological AIM and RDG approaches. The chemical structure of the ligand and its Ag(I) complex were elucidated by the ELF analysis. In addition, a molecular docking study was implemented to look into the studied compounds for their antibacterial activity. According to the molecular docking study used to evaluate the inhibitory effect on target proteins for antimicrobial drugs, the metal complex has a greater binding affinity than the free ligand. These compounds might thus be effective antibacterial candidates. Thus, antimicrobial studies have been performed with 2-MQ and Ag(I) complex against various Gram-positive and Gram-negative bacteria. The 2-MQ proved to be the most active compound in this study and showed the highest antimicrobial activity against S. aureus ATCC 29213, B. cereus 709 Roma, V. anguillarum ATCC 43312 and C. albicans ATCC 90028. Antimicrobial activity against Ag(I) complex, L. monocytogenes, V. anguillarum, A. hydrophila, E. aerogenes, S. dysenteria, B. cereus and C. albicans was determined. © 202

Crystal structure, vibrational spectroscopy, 1H NMR, and DFT analyses with antibacterial activity studies on silver nitrate complex of 5-iodoindole

A novel complex silver nitrate of 5-iodindole molecule has been synthesized and characterized by single-crystal X-ray diffraction, infrared and Raman spectroscopy, and 1H NMR analysis. DFT calculations were performed using the B3LYP with 6-311++G(d,p) basis set for light atoms (C,H, N, and O) and the DGDZVP basis set for heavy atoms (Ag and I). Theoretical and experimental bond lengths and bond angles have been compared and determined to be in good agreement with each other. By using 1H NMR analysis, the chemical shift values of H atoms in this new structure were determined and compared with the theoretically calculated values. Also, experimental FT-IR and FT-Raman modes of the complex structure assigned that depending on total energy distribution (TED) values have been compared with theoretical wavenumbers. The HOMO-LUMO energy gap, the frontier molecular orbital, the molecular electrostatic potential map, and atomic charge analysis have been carried out to reveal the electronic properties of the structure. The non-linear optical properties of the title molecule and its thermodynamic properties such as entropy, heat capacity, enthalpy change, and Gibbs free energy at different temperatures were investigated. Finally, the antibacterial activity of this new structure obtained from the synthesis of 5-iodoindole with silver nitrate has been evaluated

Structural and spectroscopic characterization, electronic properties, and biological activity of the 4-(3-methoxyphenyl)piperazin-1-ium 4-(3-methoxyphenyl)piperazine-1-carboxylate monohydrate

In this study, 4-(3-methoxyphenyl)piperazin-1-ium 4-(3-methoxyphenyl)piperazine-1-carboxylate monohydrate was synthesized and characterized by using spectroscopic (XRD, FT-IR, FT-Ra, and NMR) techniques. Theoretical calculations were performed in the DFT method using the B3LYP functional and the 6–311 + + G(d,p) basis set and compared with the experimental results. It was determined that the geometric parameters and spectroscopic data obtained from the DFT calculations were in high agreement with the experimental results. The HOMO–LUMO energy gap was calculated at 5.19 eV, while this value was experimentally found at 4.26 eV from the UV–Vis absorption spectrum. Although the experimental and theoretical values are different from each other, according to both results, this synthesized structure has low reactivity and a tendency to be stable. Also, the electronic (MEP, Fukuki functions, and charge analyses), nonlinear optical, and thermodynamic properties (heat capacity, entropy, enthalpy change, and Gibbs free energy) of the title complex were investigated. Electrophilic and nucleophilic regions were found to be the same in all of the electronic investigation analyses. The first hyperpolarizability value was calculated to be 25 times (9.27 × 10–30 esu) greater than that of the urea used for comparison. Therefore, it has very good nonlinear optical properties. The change in the values of calculated thermodynamic properties depending on the temperature change shows that the thermodynamic system of the structure changed. Finally, antimicrobial activity studies were carried out to evaluate the biological activity of this synthesized complex, the experimental results were supported by molecular docking studies, and the toxicological and physicochemical properties of the complex were investigated. © 2023, Institute of Chemistry, Slovak Academy of Sciences

Synthesis, characterization, thermal, DFT study, antioxidant and antimicrobial in vitro investigations of indazole and its Ag(I) complex

In this study, experimental and computational analyses were performed on free indazole and its silver metal complex. By using spectral methods, thermal studies, and analytical analysis, a new synthesized Ag(I) complex has been characterized. The geometric structures were optimized, structural parameters were calculated, and the chemical reactivity of the synthesized compound was investigated using the DFT calculations. Topological (AIM, RDG) investigations were done to look into molecular properties in order to learn more about the complex's attractive bonds and van der Waals interactions. The antioxidant activities of indazole and its silver metal complex were determined in vitro using the DPPH (2,2-diphenyl-1-picrylhydrazyl) method. Ascorbic acid and BHT (butylatedhydroxytoluene) were used as the standard substances. As a result, it was determined that the antioxidant capacity of the indazole substance was higher than the Ag (I) complex. The antimicrobial activity of the Ag(I) complex against both Gram-negative and Gram-positive bacteria was superior to that of the free ligand. The result analyses were supported by molecular docking approaches to explore the possible interaction of each compound with anti-microbial and antioxidant agents. © 2023 Elsevier Lt

A Retrospective, Cross-Sectional, Descriptive Research: Evaluation of Traumatic Respiratory Impairment Cases That Were Sent to the Turkish Council of Forensic Medicine 3rd Speciality Board in 2020

It is important to determine whether there is a long-term loss of respiratory function in people who have had thoracic trauma, both in respect of the clinical follow-up of cases and in judicial terms (punishment/compensation). As there are no recent studies of large case series on this subject in literature, the aim of this study was to examine the data related to the nature of trauma and sequelae associated with the respiratory disability of trauma origin, and by reviewing the basis of sequela evaluation, to contribute to future clinical studies to reduce morbidity in thoracic trauma patients and to specialists working in the field of disability.Methods:A retrospective review was performed by examining the medical records of cases with thoracic trauma referred to (Turkish Council of Forensic Medicine 3rd Speciality Board) between 01/01/2020 and 31/12/2020 for evaluation of disability following trauma (workplace accident, assault, traffic accident). The data were retrieved frrom the electronic database.Results:The ages of the cases included in the study ranged from 8 to 84 years, with a median age of 44. When the gender distribution was evaluated, it was seen that 85.3% of the cases were male (n=133), and 14.7% were female (n=23). As a result of all the evaluations, it was determined that 10 (6.4%) cases had a loss of pulmonary function due to thoracic trauma, and the disability rate was determined.Conclusion:As evaluation made on the basis of test results or examination findings alone when determining respiratory function losses can be erroneous, the decision must be made with examinations in specialized centers by experienced physicians guided by respiratory function tests and assistive and supportive imaging results

Dev Hücreli Miyokardite Bağlı Ani Ölüm

Olgu SunumuDev hücreli myokardit genellikle çok ani gelişen, ölümcül seyreden, multinükleer dev hücreler, lenfohistiositik infiltrasyon ve miyosit nekrozu ile karekterize bir hastalıktır. Tanısı genellikle otopsi ile konulabilir. Çalışmada 35 yaşında, tenis oynarken ani ölen kadın olgu bildirilmektedir. Yapılan otopside kalp 315gr. tartıldı. Sol ventrikül duvar kalınlığı 1,4 cm, sağ ventrikül duvar kalınlığı 0,1-0,3 cm ölçüldü. Her iki ventrikülde de papiller kaslarda belirgin düzensizlik, fibrotik görünüm ve sol ventrikülde 4 cm çapında anevrizma izlendi. Her iki ventrikül myokard kesitlerinde de beyaz renkli yaygın fibrozis alanları içinde koyu renkli alacalı görünümde alanlar izlendi. Myokard kesitlerinin mikroskobik incelemesinde geniş alanlarda kas liflerinin yerini alan bağ dokusu, yoğun lenfoplazmositer iltihabi hücre infiltrasyonu, multinükleer dev hücreler ve seyrek eozinofil polimorflar görüldü. Diğer iç organlarda hiperemi dışında mikroskobik bulgu saptanmadı. Bu bulgular eşliğinde olgu idiopatik dev hücreli myokardit olarak değerlendirildi. Sonuç olarak, literatürde de oldukça nadir bildirilen dev hücreli myokardit olgusu, ani ölüm olgularında ayırıcı tanıya alınması gereken bir antite olarak sunulmuştur

Accessory Nerve Anatomy in Anterior and Posterior Cervical Triangle: A Fresh Cadaveric Study

Objective: To understand the variations and normal course of the accessory nerve (CNXI) to help more accurate and confident neck dissection.Methods: The course of the CNXI in the neck, its relationship to the surrounding anatomic structures and the factors affecting its course were investigated.Results: A total of 100 neck dissections were performed on 50 fresh cadavers. Eleven division variations were observed at the anterior triangle. The location of CNXI at the posterior border of the sternocleidomastoid muscle (PBSCM) was investigated and the ratio between the distance from the mastoid apex (MAA) to CNXI at the PBSCM and the distance from MAA to the posterior border where the PBSCM is attached to the clavicle increased as height of the subject increased (p<0.05).Conclusion: It must be kept in mind that it is better to search for CNXI in taller subjects more inferiorly at the posterior border of the sternocleidomastoid muscle

Experimental and theoretical Fourier transform infrared and Raman spectroscopy, density functional theory, antibacterial activity and molecular docking studies on 1-(4-methoxyphenyl)-1H-imidazole

Fourier transform infrared (FT-IR) and Raman (FT-Ra) spectra of 1-(4-methoxyphenyl)-1H-imidazole were recorded and analyzed. The vibrational wavenumbers of the structure were computed by using the density functional theory (DFT)/Becke three Lee–Yang–Parr (B3LYP)/6–311 ++ g(d,p) basis set. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy values were determined to be − 1 eV and − 6.27 eV, respectively. The HOMO–LUMO energy gap value was found to be 5.27 eV. A large HOMO–LUMO gap means low reactivity in chemical reactions, indicating the high stability of the molecule. The HOMO–LUMO energy gap for the existing structure is relatively high, as a result the title molecule is hard. 1H, 13C NMR, and UV–Vis experimental and theoretical spectral analyses were given. Molecular electrostatic potential, Fukui functions, and charge analysis were performed to predict electrophilic and nucleophilic regions or atoms. The nonlinear optical properties of the structure were investigated, and it was found that the structure showed an important nonlinear optical property. Basic thermodynamic properties such as entropy (S), enthalpy changes (ΔH), heat capacity (Cp), Gibbs free energy (G), and zero-point vibration energy were calculated under constant pressure in the gas phase for different temperature values. It was determined that this compound has a significant antibacterial effect against some bacterial strains. Also, to support the antibacterial activity studies of the title molecule, molecular docking studies were carried out with protein structures of some microorganisms used in the antibacterial activity studies. © 2022, Institute of Chemistry, Slovak Academy of Sciences

Ingestion of the anti-bacterial agent, gemifloxacin mesylate, leads to increased gst activity and peroxidation products in hemolymph of Galleria mellonella l. (lepidoptera: pyralidae)

Gemifloxacin mesylate (GEM) is a synthetic, fourth-generation fluoroquinolone antibacterial antibiotic that has a broad spectrum of activity against bacteria. GEM inhibits DNA synthesis by inhibiting DNA gyrase and topoisomerase IV activities. Recent research into insect nutrition and mass-rearing programs, in which antibiotics are incorporated into the culture media to maintain diet quality, raised a question of whether clinical antibiotics influence the health or biological performance of the insects that ingest these compounds. Because some antibiotics are pro-oxidant compounds, we addressed the question with experiments designed to assess the effects of GEM (mesylate salt) on oxidative stress indicators, using Galleria mellonella larvae. The insects were reared from first-instar larvae to adulthood on artificial diets amended with GEM at 0.001, 0.01, 0.1, or 1.0%. Feeding on the 1% diets led to significantly increased hemolymph contents of the lipid peroxidation product, malondialdehyde and protein oxidation products, protein carbonyl. All GEM concentrations led to increased hemolymph glutathione S-transferase activity. We inferred that although it was not directly lethal to G. mellonella larvae, dietary exposure to GEM exerts measurable oxidative damage, possibly on insects generally. Long-term, multigenerational effects remain unknown. © 2016 Wiley Periodicals, Inc

Effects of antiviral agent acyclovir on thymidine kinase activity of a model insect, greater wax moth, Galleria mellonella L.

41st FEBS Congress on Molecular and Systems Biology for a Better Life -- SEP 03-08, 2016 -- Kusadasi, TURKEYWOS: 000383616900195FEB