Copper(I) iodide complex with 4-pyridinecarboxaldehyde ligand: Synthesis, spectroscopic characterisation, AIM and NCI analysis combined with molecular docking and antibacterial activity studies

In this article, we synthesized a [CuI(4-pyridinecarboxaldehyde)4] complex characterized by CHN analy-ses, FT-IR, UV-Vis, and DFT. The spectroscopic characteristics and biological activities of the synthesized complex were investigated using quantum mechanical methods using combined experimental and com-putational approaches. The orbital NBO and topological AIM approaches were used to investigate inter-molecular interactions. According to the second-order perturbation energy analysis, the majority of the E (2) stabilization energies of of LP(N) -> LP *(Cu) are higher than those of LP(I) -> LP *(Cu), implying that the nitrogen atom in the complex is the main contributor to coordination. In addition, the biological ac-tivities of the title complex were investigated by using molecular docking analysis. In this investigation, the title Cu (I) complex was the most active molecule, with the maximum antibacterial activity against S. aureus and S. epidermidis infections that should be further clinically investigated due to its effective anti and anti-quorum sensing properties. The title complex showed good antiquorum-sensing activity when tested against C. violaceum ATCC 12472. Furthermore, in-silico molecular docking investigations corrobo-rated the chemical activity correlations. The Cu (I) combination has a maximum dock score for some of the active chemicals.(c) 2022 Elsevier B.V. All rights reserved

Kontaminacija pasteriziranog mlijeka aflatoksinom M1.

Aflatoxin M1 (AFM1) in milk and milk products is considered to pose certain hygienic risks for human health. These metabolites are not destroyed during the pasteurization and heating process. In this study, the contamination level of AFM1 in pasteurised milk that all age groups, including children, consume worldwide is defined. A total of 85 pasteurised milk samples were analysed for AFM1 with the ELISA technique. Seventy-five samples (88.23%) were found to be contaminated with AFM1, and 48 samples (64%) exceeded the legal level of AFM1 in milk according to the Turkish Food Codex and Codex Alimentarius limit (50 ng/kg-l). Serious risks for public health exist from milk consumption. Thus, milk and milk products have to be controlled periodically for AFM1 contamination. Also, dairy cow feeds should be stored in such a way that they do not become contaminated.Aflatoksin M1 (AFM1) u mlijeku i mliječnim proizvodima predstavlja rizik za ljudsko zdravlje. Takvi metaboliti ne mogu se uništiti pasterizacijom ni zagrijavanjem. U ovom istraživanju određivana je kontaminaci-jska razina AFM1 u pasteriziranom mlijeku kojeg uzimaju sve dobne skupine diljem svijeta, uključujući i djecu. Ukupno je pretraženo 85 uzoraka pasteriziranog mlijeka na AFM1 imunoenzimnim testom. Ustanovljeno je da je 75 uzoraka (88,23%) bilo kontaminirano M1 aflatoksinom, a 48 uzoraka (64%) premašilo je dozvoljenu razinu AFM1 u mlijeku po Turskom kodeksu o hrani i Kodeksu alimentarius-u (59 ng/kg-l). Uzimanjem kontaminiranog mlijeka javlja se ozbiljan rizik za javno zdravstvo. Stoga mlijeko i mliječne proizvode treba povremeno kontrolirati na prisutnost AFM1. Također treba voditi računa da se ne kontaminira hrana za mliječne krave

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

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

Malatya Yöresinde Organik Kayısı Yetiştiriciliği

Bu çalışma, Malatya yöresinde organik tarım tekniğinde yer alan bitki besleme uygulamalarını konvansiyonel uygulamasıyla karşılaştırarak, kayısı yetiştiriciliği için en uygun organik tarım programını oluşturmak amacıyla planlanmıştır. Çalışma 2002-2006 yıllarında Malatya ili Akçadağ ilçesi Karapınar Köyü’nde, 5 yıldır sertifikalı olarak organik tarım yetiştiriciliği yapılan, 15 yaşında, 10x10 m aralık ve mesafede dikilmiş Hacıhaliloğlu kayısı çeşidinden kurulu kayısı bahçesinde yürütülmüştür. Bu bahçenin yakınında, konvansiyonel tarım sisteminin uygulandığı, 15 yaşında ve 10x10 m aralık ve mesafe ile dikilmiş Hacıhaliloğlu kayısı çeşidinden kurulmuş bir üretici bahçesi de kontrol bahçesi olarak kullanılmıştır. Deneme tesadüf blokları deneme desenine göre 3 tekerrürlü ve her tekerrürde 3 ağaç olacak şekilde kurulmuştur. Çalışmada, organik tarım sistemine uygun 5 farklı bitki besleme uygulaması A (Toprağa Ticari Organik Gübre + Toprağa Çiftlik Gübresi + Yeşil Gübre Uygulaması), B (Toprağa Ticari Organik Gübre + Toprağa Humik Asit Uygulaması), C (Toprağa Ticari Organik Gübre + Toprağa Çiftlik Gübresi Uygulaması), D (Toprağa Organik Gübre + Yeşil Gübre Uygulaması) ve E (Toprağa Ticari Organik Gübre + Yaprağa Ticari Organik Gübre Uygulaması) yapılmıştır. Uygulamaların meyve verim ve kalitesi üzerine etkileri ile ekonomik analizleri yapılmıştır. Uygulamaların ortalama ağaç başına ve gövde kesit alanına verim değerleri üzerine etkisi %1 düzeyinde önemli bulunmuştur. En yüksek ağaç başına ve gövde kesit alanına verim değerleri sırası ile 111.30 kg/ağaç ve 0.18 kg/cm2 ile kontrol uygulamasından, organik uygulamalardan ise en yüksek verim 83.09 kg/ağaç ve 0.16 kg/cm2 ile A uygulamasından elde edilmiştir. En düşük verim ise 55.25 kg/ağaç ve 0.10 kg/cm2 ile D uygulamasından elde edilmiştir. Çalışmanın sonucunda, Malatya koşullarında verim, kalite ve net karlılık kriterleri göz önüne alınarak, organik kayısı yetiştiriciliği için A kombinasyonunun (Toprağa Ticari Organik Gübre Uygulaması + Toprağa Çiftlik Gübresi Uygulama + Yeşil Gübre Uygulaması), tavsiye edilebilir ve uygulanabilir en uygun organik kombinasyon olduğu saptanmıştır

The effects of Covid-19 on physical medicine and rehabilitation in Turkey in the first month of pandemic

Objectives: The outbreak of novel coronavirus-2019 (COVID-19) has affected Turkey very seriously, as well as all around the world. Many urgent and radical measures were taken due to the high contagious risk and mortality rate of the outbreak. It is noteworthy that isolation recommendations and the provision of health services for pandemic have a negative impact on Physical Medicine and Rehabilitation (PMR) services. In this study, we aimed to evaluate the effects of COVID-19 on the PMR services and physiatrists immediately after the first month of pandemic in Turkey. Patients and methods: An online survey consisting of 45 items was sent to the members of the Turkish Society of Physical Medicine and Rehabilitation. The main goal of the survey was to evaluate the changes in the provided service of PMR and conditions of physiatrists one month after the first reported COVID-19 case in Turkey. Results: A total of 606 PMR specialists and residents responded to the survey. The mean number of the patients visited the outpatient clinics was 148.2 +/- 128.5 per week before the pandemic, it significantly decreased to 23.4 +/- 33.1 per week after the first month of the reported first COVID-19 case. Similarly, the mean number of the patients of inpatient service significantly decreased from 21.7 +/- 39.3 per week to 2.5 +/- 10.0 per week after the first month of the pandemic. Most of the residents (69%) reported that their training was seriously affected due to pandemic. From the economic aspect, 69.2% of the participants who were working at private hospitals reported a decrease in their monthly salary, and 21% of them were sent to an unpaid vacation. A total of 21.9% of private-practice institutions paused their services. During the first month, 46.9% of the participants were assigned to the different services such as COVID-19 inpatient service, emergency or COVID-19 outpatient clinics. According to the Republic of Turkey, Ministry of Health guideline and algorithm, 15.7% of the physicians were in the category of healthcare workers with suspected COVID-19. Conclusion: The COVID-19 pandemic affected seriously both the services and the PMR physicians as early as the first month. This effect is expected to become worse, when the duration of pandemic prolongs. Proper arrangements and measures should be planned to ameliorate the negative effects of the pandemic on the patients and PMR physicians

Determination of indoor radon and soil radioactivity levels in Giresun, Turkey

WOS: 000257722300019PubMed: 18501486Indoor radon survey and gamma activity measurements in soil samples were carried out in the Giresun province (Northeastern Turkey). The result of analysis of variance showed a relationship between indoor radon and radium content in soil (R-2=0.54). It was found that indoor radon activity concentration ranged from 52 to 360 Bq m(-3) with an average value of 130 Bq m(-3). A model built by BEIR VI was used to predict the number of lung cancer deaths due to indoor radon exposure. It Was found that indoor radon is responsible for 8% of all lung cancer deaths occurring in this province. (CS)-C-137 activity concentration was measured 21 years after the Chernobyl accident. The results showed that Cs-137 activity concentration ranged from 41 to 1304 Bq kg(-1) with an average value of 307 Bq kg(-1). The indoor radon results and the geology of the studied area were discussed. Annual effective doses to the both radionuclides of natural origin and (CS)-C-137 were estimated. (C) 2008 Elsevier Ltd. All rights reserve

New silver(I) complex as antibiotic candidate: Synthesis, spectral characterization, DFT, QTAIM and antibacterial investigations and docking properties

In the present work, a newly synthesized silver(I) complex was characterized using elemental analysis, UV–Vis spectroscopy, and infrared spectroscopy. DFT calculations at the B3LYP/LANL2DZ level were used to investigate structural, electronic, and spectroscopic properties. The intermolecular interactions in the structure were analyzed by topological AIM, RDG, and NBO approaches. Compound [Ag(4- pyridinecarboxaldehyde)4]NO3 proved to be the most active compound in this study and showed the highest antibacterial activity against S. aureus ATCC 29,213, S. epidermidis ATCC 35,984 and P. aeruginosa ATCC 27,853. Test compound was examined for antiquorum-sensing activity against C. violaceum ATCC 12,472 and title compound exhibited good antiquorum-sensing activity. In addition, these compound activity relationships were further supported by in-silico molecular docking studies where some of the active title compound showed maximum dock score

Synthesis, spectroscopic characterization (FT-IR, PL), DFT calculations and antibacterial activity of silver(I) nitrate complex with nicotinaldehyde

The [Ag(3-Py-CHO)2NO3] complex, where (3-Py-CHO); Nicotinaldehyde (3-pyridinecarboxaldehyde), was synthesized and characterized by means of elemental analysis, various spectroscopic techniques (FT-IR, 1H NMR, PL) and DFT calculations. Besides, the silver metal, Ag(I), was coordinated with two organic ligand molecules in the complex. The optimized molecular geometry, vibrational frequencies, electronic properties, such as frontier molecular orbitals energies as well as the molecular electrostatic potential (MEP) were employed by utilizing the DFT theory. Calculated results and experimental data for the IR, 1H NMR and PL spectra indicated a solid inter-related consistency. Antimicrobial studies have been conducted with the ligand and silver(I) complex against various gram +ve, gram −ve bacterial species. Antibacterial activity of the ligand and its Ag(I) complex were tested againsts elected bacteria by minimum inhibitory concentration (MIC) and discdiffusion method. The Ag(I) complex reflected good activity in the range of 15.6–125 μg /mL against all bacteria tested, while the ligand how better activity in the range of 15.6–62.5 μg/ mL as MIC values. The complex indicated zone of inhibition values in the range of 10–30 mm (100 µg /mL). The results pointed out that the Ag(I) complex and ligand were more effective against bacteria. © 202