Artemisia dracunculus/(tarragon) is a perennial plant used in traditional medicine and the food industry. The plant is known to have beneficial effects on health, such as antibacterial, antifungal, antiseptic, carminative, anti-inflammatory, antipyretic, anthelmintic, etc. In this study, the compounds present in the highest concentrations in the essential oils obtained by different extraction methods from tarragon found on the Romanian market were identified by gas chromatography-mass spectrometry. The biological activity of these compounds was predicted using the computational tools ADMETlab3.0, admetSAR3.0, CLC-Pred2.0, and AntiBac-Pred. Also, the main molecular target of these compounds was predicted and the interactions with this protein were evaluated using molecular docking. The compounds identified in high concentrations in the obtained essential oils are estragole, cis-β-ocimene, trans-β-ocimene, limonene, eugenol methyl ether, eugenol acetate, eugenol, caryophyllene oxide, and α-pinene. The absorption, distribution, metabolism, excretion, and toxicity profiles of these compounds show that they are generally safe, but some of them can cause skin sensitization and respiratory toxicity and are potential inhibitors of the organic anion transporters OATP1 and OATP2. Several of these compounds exert antibacterial activity against some species of Staphylococcus, Streptococcus, and Prevotella. All compounds reveal potential cytotoxicity for several types of cancer cells. These findings may guide further experimental studies to identify medical and pharmacological applications of tarragon extracts or specific compounds that can be isolated from these extracts.

This study contains a brief description of the common computational methods used in the prediction of the toxicological effects of chemical substances, and a synthetic review of the literature on the results of computational studies on the prediction of the toxicological effects of substances to which humans are frequently exposed: food additives, food contaminants, cosmetic ingredients, drug-related compounds and pesticides. The advantages and limitations of using current computational toxicology in assessing the toxicity of chemicals are also discussed.

In this paper, ten samples containing promestriene (PRMS) were investigated, namely the pure active pharmaceutical ingredient (API) and nine binary mixtures prepared with commonly used excipients in solid pharmaceutical formulations. The necessity of such study is represented by the fact that the physicochemical screening of PRMS is not reported in the literature. Also, as convergent arguments for the necessity of this study, it can be mentioned that on Romanian pharmaceutical market, promestriene containing formulations are no longer commercialized since 2015, creating health problems to a large category of patients. As such, this study can serve as a starting point for the adequate selection of ingredients used in magistral preparations, with increased stability and bioavailability. The study revealed that PRMS is compatible with all of the selected excipients, namely methyl 2-hydroxyethyl cellulose (tylose), methyl cellulose (MethocelTM), starch, mannitol, magnesium stearate, magnesium citrate, Talc, colloidal SiO2 (aerosil) and polyvinylpyrrolidone K-30 (PVPK30), as confirmed by universal attenuated total reflectance Fourier transform infrared (UATR-FTIR) spectroscopy, powder X-ray diffraction patterns and thermal analysis.

The abandoned copper mine in the Moldova Noua area is still producing mining pollution today due to the drying of tailings ponds and the carrying of contaminated dust by the winds, leading to potential contamination of surface waters and groundwaters. The purpose of this study is the assessment of some surface waters and groundwaters potentially contaminated by mining pollutants from Moldova Noua area regarding their hydrochemical and ecotoxicological properties. The physicochemical parameters (pH, conductivity, dissolved oxygen, and turbidity) were determined in situ, with the concentrations of heavy metals (As, Cd, Cr, Cu, Fe, Mn, Ni, Pb, and Zn) being determined in the laboratory. Inhibition of acid phosphatase enzymatic activity and yeast toxicity tests were the two ecotoxicological tests used for the evaluation of mining pollution effects on the quality of surface waters and groundwater. The results highlighted that most of the physicochemical parameters and heavy metal concentrations were within normal limits. With the exception of the surface water sample collected from the Bosneag River, upstream of Moldova Noua, all samples induced inhibition compared to the positive control in the ecotoxicological tests applied. Statistically significant correlations were observed, with the total concentration of iron ions presenting the most statistically significant correlations with other parameters. A grading scale was used to assess the state of the waters, highlighting the weak impact of mining pollutants on the analysed samples.

The aim of this research was to investigate the bioremediation conditions of copper in synthetic water. In the present study, copper ions accumulation efficiency was determined using various genetically modified strains of Saccharomyces cerevisiae (EBY100, INVSc1, BJ5465, and GRF18), Pichia pastoris (X-33, KM71H), Escherichia coli (XL10 Gold, DH5α, and six types of BL21 (DE3)), and Escherichia coli BL21 (DE3) OverExpress expressing two different peroxidases. Viability tests of yeast and bacterial strains showed that bacteria are viable at copper concentrations up to 2.5 mM and yeasts up to 10 mM. Optical emission spectrometry with inductively coupled plasma analysis showed that the tolerance of bacterial strains on media containing 1 mM copper was lower than the tolerance of yeast strains at the same copper concentration. The E. coli BL21 RIL strain had the best copper accumulation efficiency (4.79 mg/L of culture normalized at an optical density of 1.00), which was 1250 times more efficient than the control strain. The yeast strain S. cerevisiae BJ5465 was the most efficient in copper accumulation out of a total of six yeast strains used, accumulating over 400 times more than the negative control strain. In addition, E. coli cells that internally expressed recombinant peroxidase from Thermobifida fusca were able to accumulate 400-fold more copper than cells that produced periplasmic recombinant peroxidases.

Acyclic terpenes are biologically active natural products having applicability in medicine, pharmacy, cosmetics and other practices. Consequently, humans are exposed to these chemicals, and it is necessary to assess their pharmacokinetics profiles and possible toxicity. The present study considers a computational approach to predict both the biological and toxicological effects of nine acyclic monoterpenes: beta-myrcene, beta-ocimene, citronellal, citrolellol, citronellyl acetate, geranial, geraniol, linalool and linalyl acetate. The outcomes of the study emphasize that the investigated compounds are usually safe for humans, they do not lead to hepatotoxicity, cardiotoxicity, mutagenicity, carcinogenicity and endocrine disruption, and usually do not have an inhibitory potential against the cytochromes involved in the metabolism of xenobiotics, excepting CYP2B6. The inhibition of CYP2B6 should be further analyzed as this enzyme is involved in both the metabolism of several common drugs and in the activation of some procarcinogens. Skin and eye irritation, toxicity through respiration and skin-sensitization potential are the possible harmful effects revealed by the investigated compounds. These outcomes underline the necessity of in vivo studies regarding the pharmacokinetics and toxicological properties of acyclic monoterpenes so as to better establish the clinical relevance of their use.

Chitosan, chitooligosaccharides and their derivatives’ production and use in many fields may result in their release to the environment, possibly affecting aquatic organisms. Both an experimental and a computational approach were considered for evaluating the effects of these compounds on Lemna minor. Based on the determined EC50 values against L. minor, only D-glucosamine hydrochloride (EC50 = 11.55 mg/L) was considered as “slightly toxic” for aquatic environments, while all the other investigated compounds, having EC50 > 100 mg/L, were considered as “practically non-toxic”. The results obtained in the experimental approach were in good agreement with the predictions obtained using the admetSAR2.0 computational tool, revealing that the investigated compounds were not considered toxic for crustacean, fish and Tetrahymena pyriformis aquatic microorganisms. The ADMETLab2.0 computational tool predicted the values of IGC50 for Tetrahymena pyriformis and the LC50 for fathead minnow and Daphnia magna, with the lowest values of these parameters being revealed by totally acetylated chitooligosaccharides in correlation with their lowest solubility. The effects of the chitooligosaccharides and chitosan on L. minor decreased with increased molecular weight, increased with the degree of deacetylation and were reliant on acetylation patterns. Furthermore, the solubility mainly influenced the effects on the aqueous environment, with a higher solubility conducted to lower toxicity.

Abstract This review illustrates the state of air, water and soil pollution with heavy metals resulting from mining activities in the cross-border area of Romania and the Republic of Serbia. It also emphasizes the possible human health effects that certain heavy metals can cause. The heavy metals that were identified as polluting the air, water, and/or soil in the area of interest are: As, Cd, Cr, Cu, Fe, Hg, Mn, Mo, Ni, Pb, and Zn. Acute or chronic exposure to these heavy metals may cause numerous human health effects as they affect numerous organs and tissues (gastrointestinal tract, liver, lungs, kidneys, bladder, central nervous system, reproductive system, etc.). The review shows that the pollution produced by both abandoned and active mines cannot be neglected and underlines the necessity of changes in the current mining practices so that mining operations will assure better protection for the environment and human health.

Within this study we propose a few examples of student-centred exercises to be used when applying in teaching and learning structural physical chemistry. These exercises imply to compute the bond orders using molecular orbitals method for Iƒ homonuclear and heteronuclear bonds and for I€ polycentric bonds from organic conjugated systems. The values obtained for the diatomic molecules bonds and their cations and anions, metals from primary and secondary groups and organic compounds containing nitrogen atoms are further correlated with some properties and applications of these substances. These exercises also prove that structural and energetic indices, calculated by molecular orbitals method support acid, oxidant and electrophilic character of investigated diazonium cations, and these static indices of reactivity underpin the description of stability of these compounds on which depend their uses in coupling reactions.

Polylactic acid (PLA) is a polymer with an increased potential to be used in different medical applications, including tissue engineering and drug-carries. The use of PLA in medical applications implies the evaluation of the human organism's response to the polymer inserting and to its degradation products. Consequently, within this study, we have investigated the solubility and ADMET profiles of the short oligomers (having the molecular weight lower than 3000 Da) resulting in degradation products of PLA. There is a linear decrease of the molar solubility of investigated oligomers with molecular weight. The results that are obtained also reveal that short oligomers of PLA have promising pharmacological profiles and limited toxicological effects on humans. These oligomers are predicted as potential inhibitors of the organic anion transporting peptides OATP1B1 and OATP1B3, they present minor probability to affect the androgen and glucocorticoid receptors, have a weak potential of hepatotoxicity, and may produce eye injuries. These outcomes may be used to guide or to supplement in vitro and/or in vivo toxicity tests such as to enhance the biodegradation properties of the biopolymer.

Within this study we propose a few examples of student-centred exercises to be used when applying in teaching and learning structural physical chemistry. These exercises imply to compute the bond orders using molecular orbitals method for σ homonuclear and heteronuclear bonds and for π polycentric bonds from organic conjugated systems. The values obtained for the diatomic molecules bonds and their cations and anions, metals from primary and secondary groups and organic compounds containing nitrogen atoms are further correlated with some properties and applications of these substances. These exercises also prove that structural and energetic indices, calculated by molecular orbitals method support acid, oxidant and electrophilic character of investigated diazonium cations, and these static indices of reactivity underpin the description of stability of these compounds on which depend their uses in coupling reactions.

In this study we consider 25 of the most commonly used phthalates and summarize the available data that support their effects on humans.For 15 of the 25 investigated phthalates (60%) there are no human hazard assessment data, neither from experimental nor from computational studies, which underlines the necessity of their risk assessment.Consequently, we have used various computational tools to predict their ADME-Tox profiles and assess their harmful effects on humans.The outcomes of our study reveal that the investigated phthalates have good bioavailability and skin permeability which are associated with toxicity, especially when they are inhaled.They are able to interact with important molecular targets in the human organism such as membrane receptors, cytochromes, kinases, phosphatases, transcription factors, or transporters.These interactions may conduct to predicted harmful effects of phthalates, such as toxicity and irritations of the respiratory and gastrointestinal tracts, skin and eye irritations, endocrine disruption potential, or non-genotoxic carcinogenicity.The investigated phthalates are not predicted to produce genotoxic carcinogenicity, mutagenicity and cardiotoxicity.Beside the investigated phthalates, the di(2-ethylhexyl) phthalate reflects the highest number of toxic effects, and the ditridecyl phthalate and the diisotrodecyl phthalate illustrate the smallest number of possible toxicological effects, namely skin irritation, non-genotoxic carcinogenicity and endocrine disruption potential.

This work is focused on a novel class of hybrid materials exhibiting enhanced optical properties and high surface areas that combine the morphology offered by the vinyl substituted silica host, and the excellent absorption and emission properties of 5,10,15,20-tetrakis(N-methyl-4-pyridyl)porphyrin-Zn(II) tetrachloride as a water soluble guest molecule. In order to optimize the synthesis procedure and the performance of the immobilized porphyrin, silica precursor mixtures of different compositions were used. To achieve the requirements regarding the hydrophobicity and the porous structure of the gels for the successful incorporation of porphyrin, the content of vinyltriacetoxysilane was systematically changed and thoroughly investigated. Substitution of the silica gels with organic groups is a viable way to provide new properties to the support. An exhaustive characterization of the synthesized silica samples was realised by complementary physicochemical methods, such as infrared spectroscopy (FT-IR), absorption spectroscopy (UV-Vis) and photoluminescence, nuclear magnetic resonance spectroscopy (29Si-MAS-NMR) transmission and scanning electron microscopy (TEM and SEM), nitrogen absorption (BET), contact angle (CA), small angle X ray and neutron scattering (SAXS and SANS). All hybrids showed an increase in emission intensity in the wide region from 575 to 725 nm (Q bands) in comparison with bare porphyrin. By simply tuning the vinyltriacetoxysilane content, the hydrophilic/hydrophobic profile of the hybrid materials was changed, while maintaining a high surface area. Good control of hydrophobicity is important to enhance properties such as dispersion, stability behaviour, and resistance to water, in order to achieve highly dispersible systems in water for biomedical applications.

The primary cutaneous mucinous carcinoma is an extremely rare malignancy that affects most frequently the periorbital area and has its origin in the deep area of the eccrine sweat ducts. The primary cutaneous mucinous carcinoma is difficult to distinguish from the cutaneous metastatic lesions. We present the case of a 60-year-old patient who is hospitalized in December 2015 for epigastric pain that began 1 month ago. The clinical and laboratory investigations showed the presence of an epigastric tumour with distal sternal region invasion, the anterior abdominal wall, peritoneum and mediastinum for which an incisional biopsy is made. Based on the clinical exam, the histopathology report and the systemic investigations, a mucinous adenocarcinoma is diagnosed, but the origin of the tumour is yet to be established. The investigations are continued and an imunohistochemistry exam is made, and the result is low grade (G1) mucinous adenocarcinoma with cutaneous primary location.

Purpose. To establish the efficacy of neoadjuvant (NA) Docetaxel (DOC) with anthracycline-based therapy and to determine the toxicity of NA DOC associated with Epirubicin and Cyclophoasfamide in patients with breast cancer. Patients and methods. Patients with breast cancer treated between January 2013 and December 2013 were taken into account for this study. There were included into the study 48 patients with breast cancer locally advanced, stages IIB, IIIA, IIIB, IIIC, treated in the Department of Medical Oncology I - IOB. None of the patients included were male. There were administered 6 cycles of TEC (Docetaxel 75 mg/m2 day 1, Epirubicin 75 mg/m2 day 1, Cyclophosphamide 500 mg/m2 day 1 at 21 days). Clinical tumor response was assessed at cycle 4. After 6 cycles patients who became operable went through surgical intervention. There were included patients regardless of immunohistochemistry tets - taking into accont that Trastuzumab was not reimbursed for neoadjuvant setting at that time. Results. 48 patients were enrolled. All patients completed 6 cycles of TEC treatment. At 6 series, 33 patients had surgical interventions. The remaining 15 patients in the study group were as follows: 4 patients - stable disease, 6 patients - partial remission (RECIST> 30%) but have not converted to operability, 4 patients - progressive disease (even after 4 series only one patient had progressive disease), 3 of the patients with stationary disease have had subsequent progression, 1 patient refused surgical intervention. GM-CSF were administered prophylactic; it was done the prophylaxis of mucositis. Adverse reactions more commonly observed were: hematologic toxicity (neutropeniae, anemiae, and trombocitopeniae), hepatic toxicity, digestive toxicity - more frequent of grade 1 or 2, less frequent of grade 3-4. After 24 months, 25 from 48 patients developed local recurrence or distant metastases. Conclusion. Neoadjuvant therapy type TEC (Docetaxel, Epirubicin, Ciclofosfamid) resulted in substantial improvement in responses to DOC. TEC is a series of chemotherapy relatively well tolerated with RR superior to other neoadjuvant chemotherapy regimes - according to literature, in locally advanced breast cancer cases, such as the study by Kuerer HM, Newman Smith TL et al. “Clinical course of breast cancer patients with pathologic complete axillary lymph node primary tumor and response to doxorubicin based neoadjuvant chemotherapy”, J Clin Oncol 1999; 17; 460-469, which showed a pathologic complete response at 20% of the ganglionic cases. Patients with Her 2 positive disease received adjuvant Trastuzumab; neoadjuvant administration of Trastuzumab was not reimbursed, HR positive disease received adjuvant hormonal treatments. Adjuvant radiotherapy was administered to patients according to international guidelines.

Purpose. To establish the efficacy of neoadjuvant (NA) Docetaxel (DOC) with anthracycline-based therapy and to determine the toxicity of NA DOC associated with Epirubicin and Cyclophoasfamide in patients with breast cancer. Patients and methods. Patients with breast cancer treated between January 2013 and December 2013 were taken into account for this study. There were included into the study 48 patients with breast cancer locally advanced, stages IIB, IIIA, IIIB, IIIC, treated in the Department of Medical Oncology I - IOB. None of the patients included were male. There were administered 6 cycles of TEC (Docetaxel 75 mg/m2 day 1, Epirubicin 75 mg/m2 day 1, Cyclophosphamide 500 mg/m2 day 1 at 21 days). Clinical tumor response was assessed at cycle 4. After 6 cycles patients who became operable went through surgical intervention. There were included patients regardless of immunohistochemistry tets - taking into accont that Trastuzumab was not reimbursed for neoadjuvant setting at that time. Results. 48 patients were enrolled. All patients completed 6 cycles of TEC treatment. At 6 series, 33 patients had surgical interventions. The remaining 15 patients in the study group were as follows: 4 patients - stable disease, 6 patients - partial remission (RECIST> 30%) but have not converted to operability, 4 patients - progressive disease (even after 4 series only one patient had progressive disease), 3 of the patients with stationary disease have had subsequent progression, 1 patient refused surgical intervention. GM-CSF were administered prophylactic; it was done the prophylaxis of mucositis. Adverse reactions more commonly observed were: hematologic toxicity (neutropeniae, anemiae, and trombocitopeniae), hepatic toxicity, digestive toxicity - more frequent of grade 1 or 2, less frequent of grade 3-4. After 24 months, 25 from 48 patients developed local recurrence or distant metastases. Conclusion. Neoadjuvant therapy type TEC (Docetaxel, Epirubicin, Ciclofosfamid) resulted in substantial improvement in responses to DOC. TEC is a series of chemotherapy relatively well tolerated with RR superior to other neoadjuvant chemotherapy regimes - according to literature, in locally advanced breast cancer cases, such as the study by Kuerer HM, Newman Smith TL et al. “Clinical course of breast cancer patients with pathologic complete axillary lymph node primary tumor and response to doxorubicin based neoadjuvant chemotherapy”, J Clin Oncol 1999; 17; 460-469, which showed a pathologic complete response at 20% of the ganglionic cases. Patients with Her 2 positive disease received adjuvant Trastuzumab; neoadjuvant administration of Trastuzumab was not reimbursed, HR positive disease received adjuvant hormonal treatments. Adjuvant radiotherapy was administered to patients according to international guidelines.

We have organized two thematic excursions for 92 students (52 in one trip and 40 in the other) in chemistry (24), biology (45) and biochemistry (23). Every trip has been attended by six teachers: 1 physicist and 2 chemists (specialists in the physics and chemistry of water and of soil) and 3 biologists (specialists in fauna and flora analysis). The students’ tasks have consisted in the estimation of the state of a natural ecosystem from the point of view of the quality of water and soil and the identification of the present vegetal and fauna species. The students have been divided in 6 working heterogeneous groups and every group has performed a different task under the supervision of a specialized teacher. After accomplishing a task, the groups interchanged to perform the other tasks. This strategy offered to the students an interdisciplinary and systemic approach and the opportunity to directly observe phenomena in their natural conditions and also their interdependences. Students filled out questionnai...

The present chapter illustrates our pursuits to correlate the structure and the reactivity of some aliphatic and aromatic compounds making use of quantum-mechanic calculations, while emphasizing the peculiar properties of bondonic influence in driving the chemical bonding in various realizations and respecting various chemical variables. The studied compounds, aromatic amines and their derivates and also hydroxiarens, have been chosen to reveal their usage in diazotization and coupling reactions in order to obtain azoic colorants. For didactic purposes, the results obtained by both Huckel (MO - molecular orbitals) and DFT (density functional theory) models have been correlated considering some aspects of bondonic chemistry. From the bondonic side, the quantum computational information, always relating regarding the bonding energy is projected on the length radii or action, bondonic mass and gravitational effects, all without eigen-equations in "classical" quantum mechanics, although being of observable nature, here discussed and compared for their realization and predictions.

In this paper, a new material based on zeolite has been investigated in an attempt to explore the possibility of using it as an efficient adsorbent of copper(II) from industrial wastewater. This composite material is composed of volcanic tuff (containing 83 % zeolite) and cellulose in a 4 to 1 ratio. The performances of the new adsorbent composite have been examined against those of a common adsorbent, the zeolitic volcanic tuff. The adsorption studies were carried out in a batch process at room temperature, and the effect of various parameters (i.e., initial concentration, contact time, adsorbent dosage and pH) was tested. The experimental data have been modeled with Langmuir, Freundlich and Temkin isotherms. The results correspond to Langmuir model showing a monolayer adsorption with a maximum adsorption capacity of 12.74 mg g −1 at 25 °C. The copper adsorption onto zeolitic composite was well described by a pseudo-second order kinetic model. The experimental results indicate a superior adsorption of copper(II) onto the new adsorbent when compared against the common zeolite.