Search results for: mean molecular area isotherms

Authors: Sushma Ghildyal, Sanjay Kumar Singh

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The present study was undertaken with the purpose to understand the relationship of lifestyle and Socio-Economic status with child obesity among 1000 boys aged from 16 to 18 years of Varanasi District of Uttar Pradesh State in India. The study was conducted in both urban and rural area of the District. Ten schools i.e. five from urban area and five from rural area were selected by using purposive sampling. Healthy boys of class 10th, 11th and 12th were taken as subjects for the study. Prior consent was obtained from school authority. Anthropometric measurements were taken from each subject. Anthropometric measurements were Standing Height, Weight, Biceps skin folds, Triceps skin folds, Sub-scapular skin folds and Supra-iliac skin folds taken by Lange’s skin fold caliper. Lifestyle and Socio-Economic Status were obtained by questionnaires. In order to assess the BMI, Body fat %, Lifestyle and Socio-Economic Status; descriptive analyses were done. To find out the significant association of obesity with lifestyle and Socio-Economic Status Chi-square test was used. To find out significant difference between obesity of Urban and Rural children t-test was applied. Level of significance was set at 0.05 level. The conclusions drawn were: (1) The result showed that in urban area Varanasi District of Uttar Pradesh 0.6% children were in very high level adaptive lifestyle, 6.2% were in high level adaptive lifestyle, 25.4% above average level adaptive lifestyle, 47.8% moderately adaptive lifestyle, 3.6% and 0.4% low and very low level adaptive lifestyle. (2) In rural area Varanasi District of Uttar Pradesh 0.00% children were in very high level adaptive lifestyle, 9.4% were in high level adaptive lifestyle, 24.8% average level adaptive lifestyle, 47.0% moderately adaptive lifestyle, 15.2% below average and 3.0% very low level adaptive lifestyle.(3) In urban area 12.8% were in upper class Socio-Economic Status, 56.6% in upper middle class Socio-Economic Status, 30.2% in middle class Socio-Economic Status and 0.2% in lower middle class Socio-Economic Status. (4) In rural area 1.4% were in upper class Socio-Economic Status, 15.2% in upper middle class Socio-Economic Status, 51.6% in middle class Socio-Economic Status and 0.8% in lower middle class Socio-Economic Status. (5) In urban area 21.2% children of 16-18 years were obese. (6) In rural area 0.2% children of 16-18 years were obese. (7) In overall Varanasi District of Uttar Pradesh 10.7% children of 16-18 years were obese. (8) There was no significant relationship of obesity with Lifestyle of urban area children of 16-18 years. (9) There was significant relationship of obesity with Socio-Economic Status of urban area children of 16-18 years (10) There was no significant relationship of obesity with Lifestyle of rural area children of 16-18 years of Varanasi District Uttar Pradesh. (11) There was significant relationship of obesity with Socio-Economic Status of rural area children of 16-18 years. (12) Results showed significant difference between urban and rural area children of 16-18 years in respect to obesity of Varanasi District of Uttar Pradesh.

Keywords: lifestyle, obesity, rural area, socio-economic status, urban area

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Authors: Forhana Rahman Noor, Shafia Jannat Khanam

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A girl’s schooling is disrupted by the very act of marriage which requires her to move away from home and her school area to live with her husband’s family, according to custom and practice. Once in her new home, her husband or her in-laws decide her continuation of schooling. A plethora of research has confirmed the inter-relationship between education and age at marriage of girls. The primary data was collected from both urban and rural area in Bangladesh. The study revealed that mean age at marriage for girls was 15.69 years, as a whole and it was lower (15.21 years) in the rural area than that of the urban area (17.13 years). These readings confirm early marriage still exists. The most important determinant of age at marriage was found as low education level of the girls. The bi-variate analysis of this study discovered the relationship or association between education and age at marriage. The study also found the education level of husbands of girls has a significant effect on age at marriage of a girl.

Keywords: education, girl, age at marriage, correlate, Bangladesh

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Authors: Dilip K. Paul

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The most popular mesoporous molecular sieves, Mobil Composition of Matter (MCM) are keenly studied by researchers because of these materials possess amorphous silica wall and have a long range of ordered framework with uniform mesopores. These materials also possess large surface area, which can be up to more than 1000 m2g−1. Herein the investigation is focused upon the synthesis and characterization of chromium and aluminum doped MCM-41 using XRD and FTIR. Acid-base properties of Cr-Al-MCM 41 was investigated by molecularly sensitive transmission FT-IR spectroscopy by adsorbing pyridine. In addition, these MCM nanomaterial was used to catalyze C-C bond formation from acetaldehyde adsorption. The assignment of all infrared peaks during adsorption of pyridine provided detail information on the presence of acid-base sites which in turn helped us to explain the roles of these in the condensation reaction of aldehyde. Reaction mechanisms of C-C bond formation is therefore explored to shed some light on this elusive reaction detail.

Keywords: mesoporous nanomaterial, MCM 41, FTIR studies, acid-base studies

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Authors: Virendra Nath, Vipin Kumar

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Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

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Authors: Ali Rahnamoun, Adri van Duin

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The concept of high velocity particle impact on the spacecraft surface materials has been one of the important issues in the design of such materials. Among these particles, water clusters might be the most abundant and the most important particles to be studied. The importance of water clusters is that upon impact on the surface of the materials, they can cause damage to the material and also if they are sub-cooled water clusters, they can attach to the surface of the materials and cause ice accumulation on the surface which is very problematic in spacecraft and also aircraft operations. The dynamics of the collisions between amorphous silica structures and water clusters with impact velocities of 1 km/s to 10 km/s are studied using the ReaxFF reactive molecular dynamics simulation method. The initial water clusters include 150 water molecules and the water clusters are collided on the surface of amorphous fully oxidized and suboxide silica structures. These simulations show that the most abundant molecules observed on the silica surfaces, other than reflecting water molecules, are H3O+ and OH- for the water cluster impacts on suboxide and fully oxidized silica structures, respectively. The effect of impact velocity on the change of silica mass is studied. At high impact velocities the water molecules attach to the silica surface through a chemisorption process meaning that water molecule dissociates through the interaction with silica surface. However, at low impact velocities, physisorbed water molecules are also observed, which means water molecule attaches and accumulates on the silica surface. The amount of physisorbed waters molecules at low velocities is higher on the suboxide silica surfaces. The evolution of the temperatures of the water clusters during the collisions indicates that the possibility of electron excitement at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts. However, at impact velocities close to 10 km/s the average temperature of the impacting water clusters increase to about 2000K, with individual molecules oocasionally reaching temperatures of over 8000K and thus will be prudent to consider the concept of electron excitation at these higher impact velocities which goes beyond the current ReaxFF ability.

Keywords: spacecraft materials, hypervelocity impact, reactive molecular dynamics simulation, amorphous silica

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Authors: Rachida Houssa, Hassan Rhinane, Fadoumo Ali Malouw, Amina Oulmaalem

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Since the early 70s, the Moroccan Atlantic sea was subjected to the pressure of the bottom trawling, one of the most destructive techniques seabed that cause havoc on fishing catch, nonselective, and responsible for more than half of all releases of fish around the world. The present paper aims to map and assess the impact of the activity of the bottom trawling of the Moroccan Atlantic coast. For this purpose, a dataset of thirty years, between 1962 and 1999, from foreign fishing vessels using bottom trawling, has been used and integrated in a GIS. To estimate the extent and the importance of the geographical distribution of the trawling effort, the Moroccan Atlantic area was divided into a grid of cells of 25 km2 (5x5 km). This grid was joined to the effort trawling data, creating a new entity with a table containing spatial overlay grid with the polygon of swept surfaces. This mapping model allowed to quantify the used fishing effort versus time and to generate the trace indicative of trawling efforts on the seabed. Indeed, for a given year, a grid cell may have a swept area equal to 0 (never been touched by the trawl) or 25 km2 (the trawled area is similar to the cell size) or may be 100 km2 indicating that for this year, the scanned surface is four times the cell area. The results show that the total cumulative sum of trawled area is approximately 28,738,326 km2, scattered throughout the Atlantic coast. 95% of the overall trawling effort is located in the southern zone, between 29°N and 20°30'N. Nearly 5% of the trawling effort is located in the northern coastal region, north of 33°N. The center area between 33°N and 29°N is the least swept by Russian commercial vessels because in this region the majority of the area is rocky, and non trawlable.

Keywords: GIS, Moroccan Atlantic Ocean, seabed, trawling

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Ajay R, Rammohan B, Sridhar K S S, Gurusharan N

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The objective of the work is to develop a numerical method to solve the inverse mode shape problem by determining the cross-sectional area of a structure for the desired mode shape via the vibration response study of the humerus bone, which is in the form of a cantilever beam with anisotropic material properties. The humerus bone is the long bone in the arm that connects the shoulder to the elbow. The mode shape is assumed to be a higher-order polynomial satisfying a prescribed set of boundary conditions to converge the numerical algorithm. The natural frequency and the mode shapes are calculated for different boundary conditions to find the cross-sectional area of humerus bone from Eigenmode shape with the aid of the inverse mode shape algorithm. The cross-sectional area of humerus bone validates the mode shapes of specific boundary conditions. The numerical method to solve the inverse mode shape problem is validated in the biomedical application by finding the cross-sectional area of a humerus bone in the human arm.

Keywords: Cross-sectional area, Humerus bone, Inverse mode shape problem, Mode shape

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Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui

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Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.

Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric

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Authors: Yang Wenjuan, Xu Yilun

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Based on the comparative analysis of the relevant evaluation methods of walking environment, this paper selects the combined evaluation method of macro urban morphology analysis and micro urban design quality survey, then investigates and analyzes the walking environment of three rail transit station area in Nanjing to explore the influence factor and internal relation of walkability of rail transit station area. Analysis shows that micro urban design factors have greater impact on the walkability of rail transit station area compared with macro urban morphology factors, the convenience is the key factor in the four aspects of convenience, security, identity and comfortability of the urban design factors, the convenience is not only affected by the block network form, but also related to the quality of the street space. The overall evaluation of walkability comes from the overlapping and regrouping of the walking environment at different levels, but some environmental factors play a leading role. The social attributes of pedestrians also partly influence their walking perception and evaluation.

Keywords: rail transit station area, walkability, evaluation, influence factors

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Authors: Samir Al-Zobaidi

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This study attempts to understand the effect of different UV irradiation methods on the intercalation of LDPE/MMT nanocomposites, and its molecular behavior at certain isothermal crystallization temperature. Three different methods of UV exposure were employed using single composition of LDPE/MMT nanocomposites. All samples were annealed for 5 hours at a crystallization temperature of 100°C. The crystallization temperature was chosen to be at large supercooling temperature to ensure quick and complete crystallization. The raw material of LDPE consisted of two stable monoclinic and orthorhombic phases according to XRD results. The thermal behavior of both phases acted differently when UV exposure method was changed. The monoclinic phase was more dependent on the method used compared to the orthorhombic phase. The intercalation of clay, as well as, the non-isothermal crystallization temperature, has also shown a clear dependency on the type of UV exposure. A third phase that is thermally less stable was also observed. Its respond to UV irradiation was greater since it contains low molecular weight entities which make it more vulnerable to any UV exposure.

Keywords: LDPE/MMt nanocomposites, crystallization, UV irradiation, intercalation

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Authors: K. Frahtia, I. Mihoubi, S. Picot

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Leishmaniasis is a group of parasitic disease with a varied clinical expression caused by flagellate protozoa of the Leishmania genus. These diseases are transmitted to humans and animals by the sting of a vector insect, the female sandfly. Among the groups of dipteral disease vectors, Phlebotominae occupy a prime position and play a significant role in human pathology, such as leishmaniasis that affects nearly 350 million people worldwide. The vector control operation launched by health services throughout the country proves to be effective since despite the prevalence of the disease remains high especially in rural areas, leishmaniasis appears to be declining in Algeria. In this context, this study mainly concerns molecular detection of Leishmania from the vector. Furthermore, a molecular diagnosis has also been made on skin samples taken from patients in the region of Constantine, located in the North-East of Algeria. Concerning the vector, 5858 sandflies were captured, including 4360 males and 1498 females. Male specimens were identified based on their morphological. The morphological identification highlighted the presence of the Phlebotomus genus with a prevalence of 93% against 7% represented by the Sergentomyia genus. About the identified species, P. perniciosus is the most abundant with 59.4% of the male identified population followed by P. longicuspis with 24.7% of the workforce. P. perfiliewi is poorly represented by 6.7% of specimens followed by P. papatasi with 2.2% and 1.5% S. dreyfussi. Concerning skin samples, 45/79 (56.96%) collected samples were found positive by real-time PCR. This rate appears to be in sharp decline compared to previous years (alert peak of 30,227 cases in 2005). Concerning the detection of Leishmania from sandflies by RT-PCR, the results show that 3/60 PCR performed genus are positive with melting temperatures corresponding to that of the reference strain (84.1 +/- 0.4 ° C for L. infantum). This proves that the vectors were parasitized. On the other side, identification by RT-PCR species did not give any results. This could be explained by the presence of an insufficient amount of leishmanian DNA in the vector, and therefore support the hypothesis of the regression of leishmaniasis in Constantine.

Keywords: Algeria, molecular diagnostic, phlebotomus, real time PCR

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Authors: Feng Wang, Vladislav Vasilyev

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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Xiaoping Su, Gabriel G. Malouf

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Introduction: Breast cancer is a heterogeneous disease that can be classified in 4 subgroups using transcriptional profiling. The role of lncRNA expression in human breast cancer biology, prognosis, and molecular classification remains unknown. Methods and results: Using an integrative comprehensive analysis of lncRNA, mRNA and DNA methylation in 900 breast cancer patients from The Cancer Genome Atlas (TCGA) project, we unraveled the molecular portraits of 1,700 expressed lncRNA. Some of those lncRNAs (i.e, HOTAIR) are previously reported and others are novel (i.e, HOTAIRM1, MAPT-AS1). The lncRNA classification correlated well with the PAM50 classification for basal-like, Her-2 enriched and luminal B subgroups, in contrast to the luminal A subgroup which behaved differently. Importantly, estrogen receptor (ESR1) expression was associated with distinct lncRNA networks in lncRNA clusters III and IV. Gene set enrichment analysis for cis- and trans-acting lncRNA showed enrichment for breast cancer signatures driven by breast cancer master regulators. Almost two third of those lncRNA were marked by enhancer chromatin modifications (i.e., H3K27ac), suggesting that lncRNA expression may result in increased activity of neighboring genes. Differential analysis of gene expression profiling data showed that lncRNA HOTAIRM1 was significantly down-regulated in basal-like subtype, and DNA methylation profiling data showed that lncRNA HOTAIRM1 was highly methylated in basal-like subtype. Thus, our integrative analysis of gene expression and DNA methylation strongly suggested that lncRNA HOTAIRM1 should be a tumor suppressor in basal-like subtype. Conclusion and significance: Our study depicts the first lncRNA molecular portrait of breast cancer and shows that lncRNA HOTAIRM1 might be a novel tumor suppressor.

Keywords: lncRNA profiling, breast cancer, HOTAIRM1, tumor suppressor

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Authors: Mayank Sharma

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Groundwater has been a matter of great concern in the past years due to the depletion in the water table. This has resulted from the over-exploitation of groundwater resources. Sub-surface exploration of groundwater is a great way to identify the groundwater potential of an area. Thus, in order to meet the water needs for irrigation in the study area, there was a need for a tube well to be installed. Therefore, a Geophysical investigation was carried out to find the most suitable point of drilling and sinking of tube well that encounters an aquifer. Hence, an electrical resistivity survey of geophysical exploration was used to know the aquifer zones of the area. The Vertical Electrical Sounding (VES) method was employed to know the subsurface geology of the area. Seven vertical electrical soundings using Schlumberger electrode array were carried out, having the maximum AB electrode separation of 700m at selected points in Ayma, Kharagpur-1 block of Paschim Midnapore district, West Bengal. The VES was done using an IGIS DDR3 Resistivity meter up to an approximate depth of 160-180m. The data was interpreted, processed and analyzed. Based on all the interpretations using the direct method, the geology of the area at the points of sounding was interpreted. It was established that two deeper clay-sand sections exist in the area at a depth of 50-70m (having resistivity range of 40-60ohm-m) and 70-160m (having resistivity range of 25-35ohm-m). These aquifers will provide a high yield of water which would be sufficient for the desired irrigation in the study area.

Keywords: VES method, Schlumberger method, electrical resistivity survey, geophysical exploration

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Authors: Weishou Shen, Chunyan Yang, Zhongliang Li

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The crop climate productivity and the distribution of cropland reflect long-term adaption of agriculture to climate. In order to fully understand the impact of climate change on cropland ecosystem in Tibet, the spatiotemporal changes of crop climate productivity and cropland distribution were analyzed with the help of GIS and RS software. Results indicated that the climate change to the direction of wet and warm in Tibet in the recent 30 years, with a rate of 0.79℃/10 yr and 23.28 mm/10yr respectively. Correspondingly, the climate productivity increased gradually, with a rate of 346.3kg/(hm2•10a), of which, the fastest-growing rate of the crop climate productivity is in Southern Tibet Mountain- plain-valley. During the study period, the total cropland area increased from 32.54 million ha to 37.13 million ha, and cropland has expanded to higher altitude area and northward. Overall, increased cropland area and crop climate productivity due to climate change plays a positive role for agriculture in Tibet.

Keywords: climate change, productivity, cropland area, Tibet plateau

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Authors: Shengyi Huang, Chenju Liang

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Volatile organic compounds such as benzene, toluene, ethyl-benzene, and xylene (BTEX) are common contaminants in environment, which could come from asphalt concrete or exhaust emissions of vehicles. The BTEX may invade to the subsurface environment via wet and dry atmospheric depositions. If there aren’t available ways for controlling contaminants’ fate and transport, they would extensively harm natural environment. In the 1st phase of this study, various adsorbents were screened for a suitable one to be an additive in the porous asphalt mixture. In the 2nd phase, addition of the selected adsorbent was incorporated with the design of porous asphalt concrete (PAC) to produce the permeable reactive pavement (PRP), which was subsequently tested for the potential of adsorbing aqueous BTEX as compared to the PAC, in the 3rd phase. The PRP was prepared according to the following steps: firstly, the suitable adsorbent was chosen based on the analytical results of specific surface area analysis, thermal-gravimetric analysis, adsorption kinetics and isotherms, and thermal dynamics analysis; secondly, the materials of coarse aggregate, fine aggregate, filler, asphalt, and fiber were tested in order to meet regulated specifications (e.g., water adsorption, soundness, viscosity etc.) for preparing the PRP; thirdly, the amount of adsorbent additive was determined in the PRP; fourthly, the prepared PAC and PRP were examined for their physical properties (e.g., abrasion loss, drain-down loss, Marshall stability, Marshall flow, dynamic stability etc.). As a result of comparison between PRP and PAC, the PRP showed better physical performance than the traditional PAC. At last, the Marshall Specimen column tests were conducted to explore the adsorption capacities of PAC and PRPs. The BTEX adsorption capacities of PRPs are higher than those obtained from traditional PAC. In summary, PRPs showed superior physical performance and adsorption capacities, which exhibit the potential of PRP to be applied as a replacement of PAC for better controlling the transport of non-point source pollutants.

Keywords: porous asphalt concrete, volatile organic compounds, permeable reactive pavement, non-point source pollution

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Authors: Yu Bingqing

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Research on the meteorological observation data of conventional meteorological stations in Jiangnan area from 2001 to 2020 and digital elevation DEM, the "golden section" comfort index calculation method was used to refine the spatial estimation of climate comfort in Jiangnan area under undulating terrain on the Gis platform, and its spatiotemporal distribution characteristics in the region were analyzed. The results can provide reference for the development and utilization of climate resources in Jiangnan area.The results show that: ① there is a significant spatial difference between winter and summer climate comfort from low latitude to high latitude. ②There is a significant trend of decreasing climate comfort from low altitude to high altitude in winter, but the opposite is true in summer. ③There is a trend of decreasing climate comfort from offshore to inland in winter, but the difference is not significant in summer. The climate comfort level in the natural lake area is higher in summer than in the surrounding areas, but not in winter. ⑤ In winter and summer, altitude has the greatest influence on the difference in comfort level.

Keywords: vernacular courtyards, thermal environment, depth-to-height ratio, climate adaptability，Southeast China

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Authors: Muhammad B. Al Amin, Nyimas S. Rika, Dwi F. Yanto, Marcelina

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Siti Khadijah retention pond is located beside of Siti Khadijah Islamic Hospital on Demang Lebar Daun Street in Palembang City. This retention pond is functioned as storage for runoff from drainage channels in the surrounding area before entering Sekanak River, which is one of Musi River tributaries. However, in recent years, the developments in the surrounding area into paved area trigger to increase runoff discharge that causes the pond can no longer store it adequately. This study aimed to investigate the hydraulic performance of drainage system in the area around Siti Khadijah retention pond. A SWMM model was used to simulate runoff discharge into the pond and out from the pond, so the water level fluctuation within the pond and its capacity could be determined. Besides that, the water depth within drainage channels was simulated as well. The results showed that capacity of retention pond and some drainage channels already inadequate, so the area around it potentially to be flooded. Thus, it is necessary to increase the capacity of the retention pond and drainage channels.

Keywords: flood, retention pond, SWMM, urban drainage system

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Authors: Negar Ghotbeddin, Izadpanah Zeinab, Tooraj Valinassab, Mohammad Azhir

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It is reported on results of a trawls survey in 2011 to assess the amount of biomass and Catch Per Unit of Area (CPUA) and also to determine the distribution pattern of Synodonidae family of demersal fishes (with emphasize on great lizardfish, Saurida tumbil) as one the most important and commercial fish species in the northwest of Persian Gulf. Samples were collected at a total 65 trawl stations selected a stratified random procedure. The study area was stratified to five strata (A to E) covering the depth layers of 10-20, 20-30 and 30-50 m. The catch rates of CPUA and biomass of lizardfishes were estimated to be approximately 316.20 kg/nm2, and 2902.1 tons, respectively. The highest value of biomass of Synodontids was recorded in the east of the study area, Bordkhoon to Dayer (stratum D & E, approximately 1310.6 tonnes) and in depth layer of 30-50 m; and the lowest value was estimated for stratum A (West of Khuzestan Province) and in depth layer of 10-20 m. On the other hand, the highest CPUA was recorded in stratum D and depth layer of 20-30 m; and the lowest value for stratum A and 10-20 m depth. It was concluded that stratum D (namely from Bordkhoon to Dayer) contains the best fishing area from the point of higher density and distribution of Synodontidae in the covering area, and from the point of depth distribution, they are found in depths more than 30 m.

Keywords: Saurida tumbil, CPUA, biomass, distribution, fishing area, Persian gulf

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Authors: Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

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Azoles are a promising class of the new generation of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). From thousands of reported compounds, many possess the same basic structure of an aryl substituted azole ring linked by a thioglycolamide chain with another aromatic ring. To find novel extensions for this primary scaffold, we explored the 5-position substitution of triazole NNRTIs using molecular docking followed by synthesis of selected compounds. We discovered that heterocyclic substituents in 5-position of the triazole ring are detrimental to the inhibitory activity of compounds with 4-membered thioglycolamide linker. This substitution seems to be viable only for compounds with a shorter 2-membered linker such as in derivatives of 4‐benzyl‐3‐(benzyl-sulfanyl)‐5‐(thiophen‐2‐yl)‐4H‐1,2,4‐triazole reported earlier. A new scaffold of 2‐[(4‐benzyl‐5‐methyl‐4H‐1,2,4‐triazol‐3‐yl)sulfanyl]‐N‐phenylacetamide has been identified in this study.

Keywords: docking, molecular modeling, drug design, novel scaffolds

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Authors: Srinivasulu Dasaiah, Kalyan Yakkala, Gangadhar Battala, Pavan Kumar Pindi, Ramakrishna Naidu Gurijala

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Tinospora cordifolia leaves biomass used for the removal fluoride from aqueous solutions. Batch biosorption technique was applied, pH, contact time, biosorbent dose and initial fluoride concentration was studied. The Scanning Electron Microscopy (SEM) and Fourier Transform Infrared (FTIR) techniques used to study the surface characteristics and the presence of chemical functional groups on the biosorbent. Biosorption isotherm models and kinetic models were applied to understand the sorption mechanism. Results revealed that pH, contact time, biosorbent dose and initial fluoride concentration played a significant effect on fluoride removal from aqueous solutions. The developed biosorbent derived from Tinospora cordifolia leaves biomass found to be a low-cost biosorbent and could be used for the effective removal of fluoride in synthetic as well as real water samples.

Keywords: biosorption, contact time, fluoride, isotherms

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Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

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Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

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Authors: Moses Obenade, Henry U. Okeke, Francis I. Okpiliya, Eugene J. Aniah

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Population growth in Eleme has been rapid over the past 75 years with its attendant pressure on the natural resources of the area. Between 1937 and 2006 the population of Eleme grew from 2,528 to 190,194 and is projected to be above 265,707 in 2016 based on an annual growth rate of 3.4%. Using the combined technologies of Geographic Information Systems (GIS), remote sensing (RS) and Demography techniques as its methodology, this paper examines the environmental implications of rapid population growth on land use dynamics in Eleme between 1986 and 2015. The study reveals that between 1986 and 2006, Built-up area and Farmland increased by 72.67 and 12.77% respectively, while light and thick vegetation recorded a decrease of -6.92 and -61.64% respectively. Water body remains fairly constant with minimal changes. Also, between 2006 and 2015 covering a period of 9 years, Built-up area further increased by 53% with an annual growth rate of 2.32 km2 gaining more land area on the detriment of other land uses. Built-up area has an annual growth rate of 2.32km2 and is expected to increase from 18.67km2 in 2006 to 41.87km2 in 2016.The observed Land used/Land cover dynamics is derived by the demographic characteristics of the Study area. Eleme has a total area of 138km2 out of which the Federal Government of Nigeria compulsorily acquired an estimated area of 59.34km2 for industrial purposes excluding acquisitions by the Rivers State Government. It is evident from the findings of this study that the carrying capacity of Eleme ecosystem is under threat due to the current population growth and land consumption rates. Therefore, measures such as use of appropriate technologies in farming techniques, waste management; investment in family planning and female empowerment, maternal health and education, afforestation programs; and amendment of Land Use Act of 1978 are recommended.

Keywords: population growth, Eleme, land use, GIS and remote sensing

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Authors: Asif Bilal, Fouzia Tanvir, Sibtain Ahmad

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Estrogen receptor alpha, also known as estrogen receptor-1, is highly involved in risk of mammary carcinoma. The objectives of this study were to identify non-synonymous SNPs of estrogen receptor and their association with breast cancer and to identify the chemotherapeutic responses of phytochemicals against it via in-silico study design. For this purpose, different online tools. to identify pathogenic SNPs the tools were SIFT, Polyphen, Polyphen-2, fuNTRp, SNAP2, for finding disease associated SNPs the tools SNP&GO, PhD-SNP, PredictSNP, MAPP, SNAP, MetaSNP, PANTHER, and to check protein stability Mu-Pro, I-Mutant, and CONSURF were used. Post-translational modifications (PTMs) were detected by Musitedeep, Protein secondary structure by SOPMA, protein to protein interaction by STRING, molecular docking by PyRx. Seven SNPs having rsIDs (rs760766066, rs779180038, rs956399300, rs773683317, rs397509428, rs755020320, and rs1131692059) showing mutations on I229T, R243C, Y246H, P336R, Q375H, R394S, and R394H, respectively found to be completely deleterious. The PTMs found were 96 times Glycosylation; 30 times Ubiquitination, a single time Acetylation; and no Hydroxylation and Phosphorylation were found. The protein secondary structure consisted of Alpha helix (Hh) is (28%), Extended strand (Ee) is (21%), Beta turn (Tt) is 7.89% and Random coil (Cc) is (44.11%). Protein-protein interaction analysis revealed that it has strong interaction with Myeloperoxidase, Xanthine dehydrogenase, carboxylesterase 1, Glutathione S-transferase Mu 1, and with estrogen receptors. For molecular docking we used Asiaticoside, Ilekudinuside, Robustoflavone, Irinoticane, Withanolides, and 9-amin0-5 as ligands that extract from phytochemicals and docked with this protein. We found that there was great interaction (from -8.6 to -9.7) of these ligands of phytochemicals at ESR1 wild and two mutants (I229T and R394S). It is concluded that these SNPs found in ESR1 are involved in breast cancer and given phytochemicals are highly helpful against breast cancer as chemotherapeutic agents. Further in vitro and in vivo analysis should be performed to conduct these interactions.

Keywords: breast cancer, ESR1, phytochemicals, molecular docking

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Authors: A. Ferasat, S. Rostampour Yasouri

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Seasonal flu is a highly contagious infection caused by influenza viruses. These viruses undergo genetic changes that result in new epidemics across the globe. Medical attention is crucial in severe cases, particularly for the elderly, frail, and those with chronic illnesses, as their immune systems are often weaker. The purpose of this study was to detect new subtypes of the influenza A virus rapidly using a specific RT-PCR method based on the HA gene (hemagglutinin). In the winter and spring of 2022_2023, 120 embryonated egg samples were cultured, suspected of seasonal influenza. RNA synthesis, followed by cDNA synthesis, was performed. Finally, the PCR technique was applied using a pair of specific primers designed based on the HA gene. The PCR product was identified after purification, and the nucleotide sequence of purified PCR products was compared with the sequences in the gene bank. The results showed a high similarity between the sequence of the positive samples isolated from the patients and the sequence of the new strains isolated in recent years. This RT-PCR technique is entirely specific in this study, enabling the detection and multiplication of influenza and its subspecies from clinical samples. The RT-PCR technique based on the HA gene, along with sequencing, is a fast, specific, and sensitive diagnostic method for those infected with influenza viruses and its new subtypes. Rapid molecular diagnosis of influenza is essential for suspected people to control and prevent the spread of the disease to others. It also prevents the occurrence of secondary (sometimes fatal) pneumonia that results from influenza and pathogenic bacteria. The critical role of rapid diagnosis of new strains of influenza is to prepare a drug vaccine against the latest viruses that did not exist in the community last year and are entirely new viruses.

Keywords: influenza, molecular diagnosis, patients, RT-PCR technique

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Authors: Jia Xu

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There is a lot of bottom space in the teaching area of Zijingang Campus of Zhejiang University, which benefits to the ventilation, heat dissipation, circulation, partition of quiet and noisy areas and diversification of spaces. Hangzhou is hot in summer but cold in winter, so teachers and students spend much less time in the bottom space of buildings in winter than in summer. Recently, depending on the teachers and students’ proposals, the school transformed the bottom space in the teaching area to provide space for relaxing, chatting and staying in winter. Surveying and analyzing the existing ways to transform, the paper researches deeply on the transformation projects of bottom space in the teaching buildings. It is believed that this paper can be a salutary lesson to make the bottom space in the teaching areas of universities richer and bring more diverse activities for teachers and students.

Keywords: bottom space, teaching area, transformation, Zijingang Campus of Zhejiang University

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Authors: Cheng Fang Wang, Fu Li Gao, Jian Ying Zhou

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The '1+4' integration pilot area in the border area of Guangzhou-Foshan is an important platform for Guangzhou-Foshan strategic cooperation, as well as a typical semi-urbanized area with mixed urban and rural landscapes, of which the Baiyun-Nanhai pilot area is one of them. Baiyun district and Nanhai district are only separated by the Pearl River. In this paper, the three dimensions, which include production, living, and ecology, have been put forward, as well as cross-regional multi-agency negotiation mechanism has been discussed. Taking 'Baiyun-Nanhai' pilot area as a case study, POI (Point of Interest) data to analyze the distribution characteristics of 'production-living-ecological space' from the spatial dimension has been introduced in this paper, as well as the land-use change of 'production-living-ecological space' in western region of Baiyun district in 2007 and 2017 from the temporal dimension has been analyzed. Based on the above analysis, the integration development strategy and rethinking of cross-administrative region based on 'production-living-ecological integration' mechanism have been discussed later. It will explore the mechanism of industrial collaborative innovation, infrastructure co-construction, and ecological co-protection in semi-urban areas across borders. And it is expected to provide a reference for the integrated construction of the Guangdong-Hong Kong-Macao Greater Bay Area.

Keywords: semi-urbanization, production-living-ecological integration, multi-agency negotiation, Guangzhou-Foshan integration, synergetic development

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Authors: Akshata S. Malani, Anagha D. Chaudhari, Rajeshkumar U. Sambhe

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Nanotechnology in pristine sense refers to building of structures at atomic and molecular scale. Meticulously nanotechnology encompasses the nanomaterials with atleast one dimension size ranging from 1 to 100 nanometres.Unlike the literal meaning of its name, nanotechnology is a massive concept beyond imagination. This paper predominantly deals with relevance of nanotechnology in automotive industries. New generation of automotives looks at nanotechnology as an emerging trend of manufacturing revolution. Intricate shapes can be made out of fairly inexpensive raw materials instead of conventional fabrication process. Though the current era have enough technology to face competition, nanotechnology can give futuristic implications to pick up the modern pace. Nanotechnology intends to bridge the gap between automotives with superior technical performance and their cost fluctuation. Preliminarily, it is an area of great scientific interest and a major shaper of many new technologies. Nanotechnology can be an ideal building block for automotive industries, under constant evolution offering a very wide scope of activity. It possesses huge potential and is still in the embryonic form of research and development.

Keywords: nanotechnology, nanomaterials, manufacturing, automotive industry

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Authors: Yao Jiajia, Wu Guanlin, LIU Fang, Xue Junshuai, Zhang Jincheng, Hao Yue

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Resonant tunneling diodes (RTDs) based on GaN have been extensively studied. However, no results of multiple logic states achieved by RTDs were reported by the methods of epitaxy in the GaN materials. In this paper, the multiple negative-differential resistance regions by combining two discrete double-barrier RTDs in series have been first demonstrated. Plasma-assisted molecular beam epitaxy (PA-MBE) was used to grow structures consisting of two vertical RTDs. The substrate was a GaN-on-sapphire template. Each resonant tunneling structure was composed of a double barrier of AlN and a single well of GaN with undoped 4-nm space layers of GaN on each side. The AlN barriers were 1.5 nm thick, and the GaN well was 2 nm thick. The resonant tunneling structures were separated from each other by 30-nm thick n+ GaN layers. The bottom and top layers of the structures, grown neighboring to the spacer layers that consist of 200-nm-thick n+ GaN. These devices with two tunneling structures exhibited uniform peaks and valleys current and also had two negative differential resistance NDR regions equally spaced in bias voltage. The current-voltage (I-V) characteristics of resonant tunneling structures with diameters of 1 and 2 μm were analyzed in this study. These structures exhibit three stable operating points, which are investigated in detail. This research demonstrates that using molecular beam epitaxy MBE to vertically grow multiple resonant tunneling structures is a promising method for achieving multiple negative differential resistance regions and stable logic states. These findings have significant implications for the development of digital circuits capable of multi-value logic, which can be achieved with a small number of devices.

Keywords: GaN, AlN, RTDs, MBE, logic state

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