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It has been found that the second isoform of COX enzyme known as COX-2 plays an important role in inflammation and rheumatoid arthritis and osteoarthritis. Thus, designing COX-2 inhibitors to treat inflammation is among the most important goals of researchers. In this study, the inhibitory effect of 3 new imidazole derivatives on COX-2 was evaluated by in silico approach. Molecular docking was done using Autodock Vina and the best binding mode of inhibitors was used as input of molecular dynamics (MD) simulation. MD was performed using Gromacs software for 120 ns. Then, structural and thermodynamic analyzes (ΔG_binding) and prediction of physicochemical properties were performed. RMSD data showed the compounds reached a good equilibrium and had favorable stability during simulation. Also, the RMSF showed that due to binding of inhibitors, the fluctuations of complexes decreased and the active site residues had the lowest amount. Rg, SASA and DSSP analysis showed that the protein structure did not change significantly. It was also found that Ser530 and Tyr355 residues play a more effective role in hydrogen bond formation. Physicochemical parameters determined the good drug-likeness properties for all compounds. Structural and thermodynamic analyzes (MM-PBSA) and IC₅₀ data indicate the favorable inhibitory effect of compound 5b.

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The new species Onosma nuristanica is described and illustrated here on the basis of specimens collected from Parun in Nuristan and Chapa Dareh in Kunar, one of the eastern provinces of Afghanistan. An extensive review of the literature and a comparative study with specimens from several herbaria led to the determine of this new species. Our results represent significant divergence between studied specimens in terms of the most important morphological features, i.e., flower color, pedicel length, bract length filaments length, cauline shape and form.  In this article, a detailed description of the new species and a diagnostic key for Onosma species thriving in Afghanistan are provided and the new species is compared morphologically with its closely related species. In addition, a distribution map is provided for the new species and its close relatives in the area.

 

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The aim of this study was to investigate the effective genes on apoptosis (BAX and Bcl₂) in liver and intestinal cells of broiler chickens fed silver nanoparticles coated on clinoptilolite under acute heat stress induction. 450 d old broiler chicks (Cobb 500) were used in five treatments and six repetitions, and 15 pieces were used in each experimental unit in the form of a completely random design. Experimental diets were: 1) control or basal diet 2) basal diet supplemented by 1% clinoptilolite 3) basal diet supplemented by 1% clinoptilolite coated with 0.5% nanosilver 4) basal diet supplemented by 0.15% organic acid and  5) basal diet supplemented by 1% clinoptilolite coated with 0.5% nanosilver and 0.15% organic acid. Silver nanoparticles coated on clinoptilolite were investigated using XRF and FTIR techniques. In order to induce heat stress, the birds were affected by heat stress for one week in the last week of the breeding period, and on the last day of the stress, liver and intestine samples were obtained to check gene expression. The results of this experiment show that the treatments of clinoptilolite and silver nanoparticles coated on clinoptilolite have an increasing effect on the expression of Bcl₂ and Bax, while this effect was not seen in the organic acid treatment. In conclusion, it could be said that if silver nanoparticles are used in feeding livestock and poultry, it is better to use organic acid supplements to reduce the side effects of silver nanoparticles.
 

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       Continuous environmental monitoring is one of the important principles of management and is environmental assessment axis, and molluscs are one of the biological indicators of ecosystem quality. For this purpose, snails and slugs were collected and identified in the east of Tehran province which during it according to the availability, habitat diversity and geomorphological differences in more than 3251 samples from five microclimates were collected and identified. Specimens were gathered by hand, sweeping net and other techniques from aquatic plants, rotten underwood, shrubs and weeds, their geograical and regional properties were recorded and transfered to laboratory. Then through available morphological identification keys, specimens were identified as 19 species belonging to 13 genera and 10 families based on morphometric characteristics, including (shape and size of operculum, aperture, dextral or sinistral profile of their shell, pneumostome, keel, radula, renal ridge and reproduction system) and the comparison of photos and the identification key of these taxons were prepared and discussed:
Bithynia tentaculata (Linnaeus, 1758), Physella acuta (Draparnaud,1805), Lymnaea truncatula (Müller, 1774), , Lymnaea palusris (Müller, 1774) , Lymnaea pereger (Müller, 1774) , Lymnaea gedrosiana (Annandale and Prashad, 1919), Planorbis planorbis (Linnaeus, 1758), Gyraulus euphraticus(Mousson, 1874), Gyraulus convexiusculus (Hutton, 1849), Succinea putris (Linnaeus, 1758), Helicella krynickii (Krynicki, 1833), Helicella derbentina(Krynicki, 1836), Caucasotachea atrolabiata (Krynicki, 1833), * Monacha cartusiana (Müller, 1774), Oxychilus herzi (Boettger, 1889), Agriolimax agrestis=Deroceras reticulatum (Müller, 1774), *Theba pisana (Müller, 1774), Parmacella ibera Eichwald, 1841, Planorbis carinatus Müller, 1774.
Two species marked with an asterisk are new records for Iranian mollusc fauna. In this study, among the samples collected, the largest families in terms of species diversity are Planorbidae with four species (Planorbis planorbis, Gyraulus euphraticus, Gyraulus convexiusculus, Planorbis carinatus), Lymnaeidae with four species (Lymnaea truncatula, Lymnaea gedrosiana, Lymnaea palustris, Lymnaea pereger) and Helicidae with four species: Helicella krynickii, Helicella derbentina, Caucasotachea atrolabiata, Theba pisana. The highest and lowest species diversity among the identified species with 18 and 5 species are related to stations 4 and 5 of the investigated areas respectively. The whole collection will be kept permanently in the Zoology Museum of Iranian Research Institute of Plant Protection.

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Recently, milk exosomes have attracted much attention from researchers due to their availability and efficiency in cosmetic products and also as drug delivery nanocarriers. Since it is very important to find a simple and efficient method to purify these vesicles, in this research some methods of exosome isolation from bovine milk such as ultracentrifugation, using PEG polymer and several commercial kits were discussed and characterized. Detection of exosomes has been done using DLS and electron microscopy.
In ultracentrifugation, as the most common method of exosome isolation, the number of particles in the electron microscope images was estimated to be very low (5 ± 2 particles), while in the microscopic images of the Exosun kit, a large number of exosomes (150 ± 30 particles) was visible. In PEG precipitation, the average diameter of the particles in DLS results was 263 nm and more than the ultracentrifugation, Exocib and Anaexo kit, where the diameter of the particles was 176 nm, 142 nm, and 123 nm, respectively. The average diameter of the particles in the microscopic images of the Exosun kit was 30-70±10 nm, and DLS results confirmed the small size of the isolated particles. Considering the large number of small particles (≥ 30nm) in the microscopic results of the exosun kit, other methods may not have been able to isolate these small particles. Finally, although all the studied methods were able to isolate exosome from milk, more extensive studies are necessary to make a more accurate comparison and to introduce a standard method for isolating exosome from bovine's milk.

 

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The family Verbenaceae, currently consists of Verbena and Phyla genera in different parts of Iran, especially northern provinces. The frame of this family has undergone significant changes in comparison with the previous references. For example, Vitex and Clerodendrum have been defined as the genera of this family in previous references. Accordingly, in this study, the relationship among these four genera has been evaluated using morphological and leaf anatomical characters of 20 samples. For this purpose, 67 qualitative and quantitative morphological and anatomical traits were used. The analysis of data was performed using R software ver. 4.3.1. For simultaneous analysis of quantitative and qualitative data, Factor Analysis of Mixed Data (FAMD) method was applied. The results of this study indicate the high value of some quantitative traits such as main vein xylem length, seed width, style length and blade width and some qualitative traits such as blade epidermal cells shape, stomata position, two arms of blade position in relation to each other, indumentum type, main vein epidermal cells shape, petal color, blade vascular bundles number, density of indumentum, leaf margin shape and stem branches length in the clustering of the genera. Totally, Analysis of data led to the separation of these genera. In accordance with the phylogenetic studies, Vitex and Clerodendrum show more affinity to each other and are separated from the currently native members of Verbenaceae in Iran, i.e. Verbena and Phyla.

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Nepeta binaludensis jamzad, as a medicinal plant, which is at risk of extinction due to irregular harvesting and damage of its habitat. Four treatments including: 1- inoculation with Azotobacter chooroccum, 2- inoculation with Bacillus cereus and Pseudomonas putida, 3- inoculation with a mix of three bacteria (A. chooroccum + B. cereus + P. putida) and 4 controls (without inoculation), in the form of a completely randomized design with 3 replications in two vegetative growth stages (ten and twenty weeks after sowing). Plant growth-promoting bacteria (PGPB) improved all the evaluated morphological characteristics, including the length and dry weight of the aerial part, total leaf area and root length compared to the control. Also, the results of biochemical investigations showed that in 10 and 20 weeks old plants, the application of PGPB could increase the phenolic and flavonoid compounds and also antioxidant activity. The contain of some elements such as calcium, potassium, phosphorus, iron and magnesium also increased as a result of inoculation with PGPB. Since the PGPB improved the growth and also increased the effective compounds of N. binaludensis plants, they can be introduced as useful bio fertilizers and considered as a good alternative to chemical fertilizers.

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Quinoa seed (Chenopodium quinoa) is considered a unique food source due to its rich protein content and high antioxidant activity related to polyphenols. In the present study, with the aim of selecting the quinoa seeds to send to space, the response of protein content, phenol, flavonoid, antioxidant capacity, and the germination index of its seeds to simulated vacuum conditions of space was evaluated. The results showed a significant increase in the seed germination index for the vacuum-treated group compared to the control group. Total phenolic and flavonoid content was higher in vacuum-treated seeds compared to the control group. Vacuum conditions significantly increased the antioxidant capacity of quinoa seeds. The total seed protein content in the vacuum-treated and control groups was 25 and 35 mg/ml, respectively. The seed protein profile showed 13 distinct protein bands in the molecular weight range of 15 to 70 kilodaltons. The intensity of protein bands was significantly different between vacuum treatment and control groups. Structural changes in the seed pericarp as well as water and oil exit from the seeds under vacuum conditions can be the causes of different biochemical and physiological responses of quinoa seeds in the present study.
 

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     The aim of this study was to evaluate the changes in the essential oil chemical composition of Satureja bachtiarica Bunge were inoculated by spores of the arbuscular mycorrhizal inoculation Glomus caledonium and foliar application of zinc chelate levels (0, 2, 4 and 8 g/L) in 2019, at Zarrin Giah greenhouse of Urmia city in West Azerbaijan Province, in a randomized complete block design with three replications. Plants were harvested at full flowering stage. Essential oils were obtained by Clevenger apparatus and were analyzed by GC and GC/MS. Comparison of means by Duncan's multiple range test showed that inoculation with Glomus caldonium had no significant effect on the essential oil yield of Satureja bachtiarica flowering shoots, but the foliar application of zinc chelate had statistically significant effect. However, there was no difference among different concentrations of zinc chelate in terms of effect on essential oil yield. The treatments also changed the essential oil composition compared to the essential oil of the control group. These changes included the reduction of beta-caryophyllene, sabinen hydrate, borneol and carvacryl acetate compounds and the increase of citral and octyl phthalate in the plant inoculated with mycorrhiza, as well as the increase of carvacrol in the essential oil of plants treated with zinc chelate.  Also, inoculation with mycorrhizal fungi and zinc chelate foliar application increased the amount of sesquiterpene & diterpene and monoterpene compounds, respectively. 

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This study was conducted to investigate the ecological niche overlap of two sympatric species, Paracapoeta trutta and Capoeta damascina in the Iranian part of the Sirvan River, Persian Gulf basin. For this purpose, during the winter of 2021, sampling was done from eight stations (each with three repetitions). After identification, samples were released into the same sampling sites. Then some 10 environmental factors including depth, water velocity, river width, pH, temperature, electrical conductivity (EC), total dissolved solids (TDS), Altitude, slope, and dissolved oxygen were measured and recorded. Investigating the habitat suitability indices of P. trutta  were recorded as pH 7.5-8, temperature about 10°C, TDS 150mg/liter, EC 400μS/cm, altitude 1150 m, depth 15cm, river width about 9m, velocity 1 m/s, slope 2% and dissolved oxygen 9mg/l and for C. damascina as pH 6-6.5, temperature about 10°C, TDS 180 to 200mg/l, EC 300μS/cm, altitude 1150m, depth 25cm, river width about 6m, velocity 0.5 m/s, the slope is 2% and the dissolved oxygen 8mg. The results of the ecological niche overlap showed that two species based on studied environmental factors had the highest overlap value for dissolved oxygen (0.646) and the  value for temperature (0.293). The average ecological niche overlap was 0.432 for the two species.
 

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Calyx of eggplant is recognized as agricultural byproducts containing significant levels of phenolic, flavonoid, and anthocyanin compounds that facilitate the reduction of silver ions, enabling the eco-friendly production of silver oxide nanoparticles through a green synthesis approach. The utilization of silver oxide nanoparticles has garnered considerable interest in various industries due to their versatile applications and environmentally sustainable nature. Various analytical techniques such as ultraviolet- visible spectrophotometry, X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, and dynamic light scattering were employed to confirm the formation of silver oxide nanoparticles and characterize their properties. The antioxidant, antibacterial, and antifungal activities of the silver oxide nanoparticles and the aqueous extract of calyx of eggplant were evaluated through assays including 1,1-diphenyl-2-picrylhydrazyl radical scavenging, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) radical inhibition, disc diffusion, minimum inhibitory concentration and minimum bactericidal concentration. The absorption peak at 422 nm confirmed the presence of silver oxide nanoparticles, with a particle size of approximately 140 nm determined by DLS analysis and a spherical shape observed through SEM imaging. The biological activities of the silver oxide nanoparticles, including their antioxidant properties and antimicrobial effects were found to be superior to those of the aqueous calyx of eggplant extract.
 

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Legumes are common crops in arid and semi-arid regions. This study was conducted to investigate three levels of salinity stress on 18 lentil cultivars in the greenhouse and laboratories of Mohaghegh Ardabili University in 2016-2016 in a factorial manner in the form of a randomized complete block design with three replications. The results of comparing average lentil genotypes were done with Duncan's method at the five percent probability level. Correlation was done in separate stress levels. The dendrogram of cluster analysis divided the genotypes into three groups in control and 60 mM conditions and two in 120 mM conditions. Genotypes 7 and 5 were in the top group in all groupings. The relationship between ISSR molecular markers and physiological traits was calculated among genotypes. All traits in three levels of salinity stress had a significant correlation with some ISSR markers. A total of 22 positive markers for physiological traits were identified at the control level, 9 positive markers at the moderate stress level, and 23 positive markers at the severe stress level. Among the 21 studied ISSR primers, the P8A11 marker had the largest number of gene loci related to the studied physiological traits.

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The aim of the present work was to produce a stable nanoemulsion containing clove (Syzygium aromaticum) essential oil (PCLO) and evaluate its antimicrobial activity. The effect of the preparation technique, the type of surfactant and the ratio of surfactant to oil was evaluated to optimize the preparation formula of oil-in-water nanoemulsion. The optimized formula prepared by low energy production method containing 4% w/w PCLO and 12% w/w mixed surfactant (SDS + Tween 80) produced a clear and stable nanoemulsion for 90 days with an average particle diameter below 150 nm. The antibacterial activity of pure PCLO and its nanoemulsions (NCLO) was investigated by disk diffusion, agar well, and broth methods in 3 indicator bacteria of gastrointestinal infections, Escherichia coli, Staphylococcus aureus, and Salmonella typhimurium. Minimum inhibitory concentration (MIC) and bacteriocidal concentration (MBC) as well as dynamic killing time were determined in the tested bacteria. Strong antibacterial activity of PCLO and NCLO was revealed in the concentration range of 1000-2000 ppm. The killing kinetics study showed that during the first 15 minutes of exposure to NCLO at the MIC concentration, there was a rapid and extensive reduction in the amount of viable microorganisms. The presented data, considering the optimal performance of antimicrobial substances in food, cosmetics and chemical industries, can help in the rational design of nanoemulsion-based essential oil delivery systems.
 

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Texture quality is an important factor in evaluating of fruits. The cut surfaces of the apple fruit turn brown because of the oxidation of phenolic compounds, triggered by polyphenol oxidase enzyme. Preventing the oxidation of phenolic substances and changing color of fruit are very important in the food industry. Due to the adverse effects of chemical additives on human health and increasing consumer preference for natural alternative compounds makes an interesting market for natural plant ingredients. This study was conducted to investigate the effect of some chemical and natural compounds including sodium metabisulfite, and citric acid, aromatic waters (sweats) of chicory, licorice and lemongrass on polyphenol oxidase enzyme activity of apple fruits. The activity of polyphenol oxidase was evaluated spectrophotometrically using pyrogallol as substrate. The optimum temperature and pH values were 32 °C and 7, respectively. It was found that the enzyme activity decreased due to use of natural compounds, sodium metabisulfite and citric acid. In conclusion, polyphenol oxidase activity can be reduced to prevent of fruits browning by using suitable natural compounds instead of chemicals.

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Long-term ethanol consumption leads to the destruction of neurons in the central nervous system and cells in the hippocampus by causing oxidative stress. Astaxanthin (ATX) is a carotenoid that serves as an antioxidant and anti-inflammatory agent. This study sought to examine the impacts of astaxanthin on learning and memory impairments and oxidative damage within the hippocampus of mice induced by ethanol. 35 mice were divided into five groups (n=7): the control group didn't receive any treatment. The positive control group received 20 mg/kg ATX. The ethanol group received 20% ethanol, and two ATX treatment groups received doses of 10 and 20 mg/kg, which first received 20% ethanol and then ATX. All treatments were done orally for 14 consecutive days. In this research, the novel object recognition test (NORT), malondialdehyde (MDA) and dopamine (DA) levels, and activities of catalase (CAT) and superoxide dismutase (SOD) were analyzed in the hippocampus of mice. Ethanol consumption decreased the discrimination index in NORT, activities of CAT and SOD, and increased the levels of DA and MDA, compared to the control group. ATX treatment led to an increase in the discrimination index in NORT, activities of CAT and SOD, and a decrease in the levels of DA and MDA, compared to the ethanol group. Results showed astaxanthin's antioxidant properties can improve ethanol-induced cognitive defects and oxidative damage. Therefore, astaxanthin can be used as a potential food and drug supplement to reduce ethanol-induced disorders.

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Using the allelopathic property of some plant species is one of the proposed methods to reduce the use of chemical poisons. Anthriscus nemorosa is an aromatic plant belonging to the Apiaceae that grows naturally in the western and northern parts of in this study. Considering that so far the biochemical and allelopathic properties of this plant have not been investigated in Iran, in this study, the roots of this plant were collected from Khalkhal county and after drying in the shade, the essential oil was extracted by hydro-distillation. The essential oil was analyzed by GC and GC-MS. 52 compounds were identified from the essential oil, representing 80.21% of the total oil. The main constituents were Myristicin (16.92%), Heptane (12.98%), Elemicin (12.54%), Gamma-Terpinene (12.50%), Decane (3.08%), Beta-Eudesmol (2.95%) and Beta-phellandrene (2.52%) and these compounds were remarkably different with that of A. nemorosa native to Serbia. To investigate the allelopathic effects of this plant, an experimental design was factorial experiment in a completely randomized design with four replications. The results of examining the effects of n-hexane, dichloromethane and methanolic extracts (with concentrations of 0, 0.001, 0.01, 0.1 and 1 mg/ml) of the root of this plant on lettuce (Lactuca sativa L. var.capitata) showed that all three extracts had an inhibitory effect on the germination percentage (%), shootlet growth and rootlet growth of lettuce. However, the hexane extract in all treated concentrations had a more inhibitory effect on the germination and shootlet growth of lettuce seed.
 

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Abstract. Seseli olivieri (Apiaceae) is an exclusive species of the Alborz Mountains, Iran. In this research, the effect of environmental conditions on the vegetative traits and essential oil compounds of this species was investigated. For this purpose, three habitats with different heights were selected and the vegetative characteristics of this species were measured. In each habitat, soil samples and flowering branches of this species were collected and analyzed in the laboratory. The relationship between the functional traits of this species and environmental factors was determined using CA and PCA. Variance analysis of functional traits and soil parameters showed a significant difference between the three habitats. The highest values of vegetative traits were related to Tuyeh habitat. In Tange Kavard habitat, the main effective substances were Apiol and cis-Cadina-1(6),4-diene; in Enzo habitat, Apiol and Bornyl acetate; and in the Tuyeh habitat, Bornyl acetate and α-Pinene. Among the environmental factors, altitude, annual precipitation, annual temperature, minimum temperature of the coldest month, minimum absolute temperature, lime and nitrogen had the most significant correlation with the functional traits of this plant. Based on the IUCN criteria, the conservation status of this species was determined in the critically endangered.
 

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Iran, having about 79 species of the genus Lamiaceae, is one of the regions of origin of this genus. About 77% of the identified species of the mentioned genus in Iran have been registered as exclusive species. There is an Iranian Nepeta species, which was previously taken as a separate species in botanical reference sources, but has been reclassified as a variety of Nepeta kotschyi in the flora of Iran (Jamzad, 2012). In this research, the correctness of the taxonomic position of these two species by examining their various morphological and micromorphological traits such as plant height, leaf size, canopy, type of hairs and nuts, using stereo electron microscope (SEM) photos and SPSS statistical studies. The results of morphological and microstructural studies of the two species N. persica and N. kotschyi showed that there is a significant difference in the characteristics such as the shape of the leaf, the hairs of its apertures and also the height of the two species. Although these differences in the size and shape of the seeds were not clearly observed, in this study, both N. kotschyi and N. persica species had reticulated nuts with papilus. Also, the appearance of the long hairs on the leaves of the two species is completely different. The hairs in N. persica species have papilus, but the hairs in N. persica species have a smooth surface. Therefore, it was suggested that the two species are independent.

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In recent years, the use of machine learning methods in various fields of agriculture is increasing, and these methods provide us with very good information for predicting and checking different levels of performance in plants. In the current research, according to the results of the preliminary experiment carried out previously with specific levels of salinity stress and fertilization (salinity stress levels of zero, 75 and 150 mM sodium chloride and fertilization levels of zero and 3 grams per liter of silica) which were previously carried out and using the nonlinear regression model (NLR) and Python programming language, the morphological and physiological traits of the fenugreek medicinal plant at the newly defined levels of salinity stress and silica fertilization (salinity of up to 300 mM level and silica fertilization in two levels of 1 and 2 grams per liter) were predicted without conducting practical tests and based on the levels of salinity and initial fertilization. The non-linear regression model is a widely used algorithm in data analysis where the relationship between variables is non-linear and can create meaningful relationships between variables using non-linear functions. The results showed that the positive effect of silica on the amount of chlorophyll fluorescence (Fv/Fm) can be seen from zero to 180 mM salinity level and the amount of greenness index (SPAD) from zero to 100 mM salinity level. It seems that according to the results of the present research, it is possible to use machine learning to investigate and analyze the morphological and physiological characteristics of the fenugreek medicinal plant at other defined levels of salinity stress and other defined silica fertilization with no need conduct a practical experiment.

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ایدز (سندروم نقص ایمنی اکتسابی) یک وضعیت شدید و پیشرفته از عفونت ویروس نقص ایمنی انسانی (HIV) است که باعث ضعف سیستم ایمنی بدن می‌شود و برای عفونت‌های فرصت طلب و برخی از انواع سرطان‌ها پیش‌زمینه فراهم می‌کند. چرخه حیاتی HIV  شامل چندین آنزیم است که در تکثیر ویروس نقش دارند. یکی از این آنزیم‌ها، ترانس کریپتاز معکوس نام دارد. برای مدیریت بهتر درمان، معمولاً از ترکیبات درمانی مانند HAART استفاده می‌شود که از ترکیب چندین دارو تشکیل شده است تا بهبود اثربخشی درمان و کاهش مقاومت دارویی را فراهم آورد. در این مطالعه، با هدف ارزیابی داروهای نویراپین، رالتگراویر، ایندیناویر و کاندید‌های دارویی جدید در مهار آنزیم ترانس کریپتاز معکوس، ابتدا ساختارهای دارویی به روش‌های محاسباتی B3LYP و مجموعه پایه‌ی 6-311G بهینه‌سازی شدند و پارامترهای ترمودینامیکی مرتبط با آن‌ها محاسبه گردید. همه ترکیبات از مجموعه داده و ترکیبات طراحی‌شده برای پیش‌بینی ADMET استفاده شدند تا ویژگی‌های آن‌ها بررسی شود و همچنین برای ارزیابی داروهای بالقوه استفاده گردد. در پایان، با استفاده از شبیه‌سازی‌های داکینگ مولکولی، اثر مهارکنندگی نویراپین، رالتگراویر، ایندیناویر و کاندید‌های دارویی جدیدNVP2، RAL2 وIND2  با بهترین انرژی بایندینگ -9.34، -11.28 و -9.30  بر آنزیم ترانس کریپتاز معکوس مورد ارزیابی قرار گرفت. تحلیل‌های انجام‌شده در طول شبیه‌سازی نشان داد که ترکیبات NVP2، RAL2 وIND2  به خوبی در مهار آنزیم ترانس کریپتاز معکوس ویروس HIV-1 عمل می‌کنند.