نشریه کاربرد شیمی در محیط زیست
پیاپی 53 (بهار 1402)

In this study, lomustine interaction with graphene quantum dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed lomustine adsorption on the surface of graphene quantum dots is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the lomustine adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for construction of new electrochemical sensor in order to lomustine detection and quantitation. In addition, this phenomenon showed lomustine complexes with graphene quantum dots have better reactivity and bioavailability than the pure drug molecule without nanostructure.

Determining the quantitative and qualitative characteristics of the raw wastewater entering the treatment plants is one of the main pillars of designing the wastewater treatment plants. This research was conducted with the aim of investigating the quantitative and qualitative characteristics of the wastewater entering the sewage treatment plant of Kerman city. In addition to the continuous measurement of wastewater entering the treatment plant, five-day biochemical oxygen demand concentration (BOD), chemical oxygen demand concentration (COD), total suspended solids (TSS) and total Kejdal nitrogen (TKN) in 24-hour composite samples according to Flow rate was measured. The average value for three years from 2016 to 2018 for BOD is equal to 287.6 mg/liter, COD is equal to 413.9 mg/liter, TSS is equal to 140.9 mg/liter, and TKN is equal to 1.48 mg/liter. Which shows that it is higher than the design values of modules 1 and 2 and requires changes in the qualitative specifications of the wastewater entering modules 1 and 2.

Pesticides are substances in liquid, solid or gas form that are used to destroy pests. Some of these pests that are not liked by humans are insects, weeds and microbes that destroy plants. The negative effect of pesticides on the environment has been fully proven, and the resistance of pesticides in the environment and their non-degradation have endangered the lives of many living organisms.Persistent organic pollutants (POPs) are chemical substances that remain in the environment for a relatively long time and upon entering the food chain, accumulate in living tissues and have adverse effects on human health and the environment. In general, these compounds are produced by human activities in different ways.The most famous persistent organic pollutants include chlorine, aldrin, crodan, dedet, dieldrin, dioxin, andrin, norans, heptachlor, hexachlorobenzene, Mirex, toxaphene, polychloride, biphenyls pesticides.So that by optimal and standard use and reducing the use of such chemical poisons (use of biological control methods) we can reduce the harmful effects on the environment.

Development of QSAR and molecular docking is a key to the elucidation of pathomechanisms of epigenetic diseases. Quantitative structure- activity relationship (QSAR), Molecular docking and molecular dynamics simulation were carried out for some modulators of modified chromatin proteins as anticancer agents. The Imperialist Competitive Algorithm (ICA), partial least squares (PLS), Principle component regression(PCR), Coralsea,and Multiple Linear Regression (MLR) were used to achieve the QSAR models. Suitable descriptors were selected which includes features such as atomic mass, Van der waals volume, shape and geometrical structure of compounds. Then, molecular docking studies were performed using Autodock Vina software which had a high throughput accuracy. Based on features such as number of hydrogen bonds, bonding length, binding affinity, and also root-mean-square deviation (RMSD), the best complex were selected. In general, QSAR, molecular docking and molecular dynamics simulation illustrated that compounds 9 and 14 were selected as suitable agents for the design of anticancer drugs. Drug-likeness descriptors of compounds calculated by DruLiTo. In the molecular docking study, the maximum binding affinity of -9 kcal/mol was obtained between each of enzyme systems (PDB: 3MXF) and the geometric-optimized molecules, representing a strong interaction.

It is usually defined as a particle of matter that has a diameter between 1 and 100 nm. One of the methods of nanoparticle synthesis is green biosynthesis. For the green synthesis of silver nanoparticles, we use extracts of Eucalyptus camaldolensis and Shirazi thyme plants. First, we dissolve 0.083 grams of silver nitrate in 1000 cc of distilled water, and after preparing the silver nitrate solution, we proceed to extract it from eucalyptus and Shirazi thyme. In order to perform the desired synthesis, 90 cc of the prepared silver nitrate solution is added to 14 cc of the mixed extracts solution and then it is placed in the environment and temperature of the laboratory for 24 hours and measure the visible changes during this period. After adding the combined extract to the silver nitrate solution, the color changes in the extract over time. The synthesis of silver nanoparticle took place at the wavelength measured with a spectrophotometer at 350-400 nm. Silver nanoparticle's Microscopic images were examined with the help of electron microscope (TEM), the green biosynthesis of nanosilver is aimed at reducing pollution and environmental hazards.The application of synthesized nanoparticles can be; pointed out the drug carrier and their disinfection.

Thermal pollution is a rapid change in temperature in a natural body of water. This pollution is often caused by the discharge of heated water from an industrial facility or other human activities into the water. Thermal pollution is one of the most widespread and important pollutions and depends on various factors such as soil erosion, deforestation, flowing water and natural factors. Among the effects of warming waters and thermal pollution can be a decrease in the amount of dissolved oxygen in water, disruption of natural systems and stress in aquatic life, damage to larvae and fish eggs in rivers, increase in disease in aquatic life or even the death of damaged organisms that They have limited tolerance towards it, bleaching of corals, migration of living organisms from their environment and other environmental changes. The main causes of thermal pollution are thermal or nuclear power plants, industrial effluents such as oil refineries, pulp and paper factories, chemical factories, steel and smelting factories, sewage effluents and biochemical activities. Heat pollution is a global phenomenon that has become a major concern of people around the world because of its severe long-term consequences. However, heat pollution is a real and persistent problem in modern industrial society.

Law is comprised of a series of foundations that regulate the relationships between individuals and the society because each citizen has a set of personal and social responsibilities and based on which law rules are identified. On the other hand, chemistry refers to “a study of the structure of materials and constituents and materials changing their shapes”. This scientific field deals with studies on chemical substances and chemical combinations including atoms and molecules. Apparently it seems that there is not any relationship between these two branches of science (chemistry and law) because one belongs to sociology and the other is a branch of natural sciences. However, these two are related and this relationship is inevitable to be ignored. Specifically, chemistry is commonly used in law system because it is utilized in criminology and in forensic medicine. For example, in recognizing the type of materials and the alcoholic substances’ structures and the materials being exchanged, chemistry has always been used in administering the justice to help judges and courts make proper decisions. In the present study, the researchers would like to investigate about the effect of these two branches of science on each other and we would like to answer the question that what is the effect of chemistry on law system and how it can be utilized more effectively in law?