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Chinese Physics B 2015年第10期24卷 359-365页

作者： Youcef Megrouss nadia benhalima Rawia Bahoussi Nouredine Boukabcha Abdelkader Chouaih Fodil Hamzaoui Laboratoire de Technologie et Proprietedu Solide(LTPS) University of Mostaganem

This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-methyl-7-（salicylidene amino） coumarin（C17H13NC3） using high resolution x-ray diffraction data. The experimental results are compared with those obtained theoretically from calculation type ab initio. The experimental investigation is carried out using the molecular electron charge density distribution based on the multipolar model of Hansen and Coppens. However the theoretical calculations are conducted by using the molecular orbital B3 LYP method and the Hartree-Fock（HF） approximation with the basis set 6-31G（d,p） implemented in the Gaussian program. In addition to the structural analysis,the thermal agitation is also analyzed in terms of rigid blocks to ensure a better precision of the results. Subsequently, the electrostatic atomic and molecular properties such as the net charges, the molecular dipolar moment to highlight the nature of charge transfer existing within the molecule studied are derived. Moreover, the obtained electrostatic potential enables the localization of the electropositive and the electronegative parts of the investigated molecule. The present work reports in detail the obtained electrostatic properties of this biologically important molecule.

关键词： electron charge density electrostatic potential molecular dipole moment and x-ray diffraction

X-ray Structure and Density Functional Theory Investigations of 4-((2R)-2-(3,4-dibromophenyl)-1-fluoro cyclopropyl)-N-(o-tolyl)benzamide Compound

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Chinese Journal of Structural Chemistry 2020年第9期39卷 1601-1614,1554页

作者： BENELHADJ-DJELLOUL Yamina BOUKABCHA Nourdine benhalima nadia YAHIAOUI Salem CHOUAIH Abdelkader ZANOUN Abdelouahab Laboratory of Technology and Solid Properties(LTPS) Abdelhamid Ibn Badis University of MostaganemMostaganem 27000Algeria Département de Génie des Procédés UniversitéAhmed Zabana de RelizaneRelizane 48000Algeria Département de Physique Facultédes SciencesUniversitéDr.Moulay Tahar de SaidaSaida 20000Algeria Ecole Normale Supérieure de Mostaganem Mostaganem 27000Algeria

In this work,the structure of 4-((2R)-2-(3,4-dibromophenyl)-1-fluorocyclopropyl)-N-(o-tolyl)benzamide(DBFB)has been determined at room temperature using single-crystal X-ray diffraction *** structure of the compound was solved using 1464 observed reflections with I≥2σ(I).It crystallizes in monoclinic space group P21 with a=20.0820(10),b=10.2770(10),c=4.860(2)?,β=95.9600(10)°,V=997.6(4)?3,Z=2,Dc=1.675 g/m3,F(000)=500,Μr=503.18,μ=4.09 mm-1 and the final R=*** molecular packing of the title compound exhibits C–H???O and C–H???F hydrogen bonds forming a supramolecular ***,conformational analysis has been performed in order to confirm the most stable conformer of the title *** parameters of the keto conformer in the ground state have been obtained using density functional theory(DFT)method with B3LYP/6-31G(d,p)level of *** general,a good agreement between the calculated and experimental results was *** normal modes of vibration,molecular boundary orbitals(HOMO and LUMO),reactivity descriptors,Mullikan atomic charges and molecular electrostatic potential for the title compound have been evaluated and discussed.

关键词： C23H18Br2FNO insecticide crystal structure DFT HOMO-LUMO

Molecular Structure, Vibrational Assignments and Non-Linear Optical Properties of 4,4’ Dimethylaminocyanobiphenyl (DMACB) by DFT and <i>ab Initio</i>HF Calculations

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Advances in Materials Physics and Chemistry 2015年第7期5卷 221-228页

作者： Charef Tabti nadia benhalima Faculty of Sciences and the Technology Laboratory of Technology and Properties of Solid (LTPS) University of Mostaganem (UMAB) Mostaganem Algeria

In the present study, structural properties of 4,4’ dimethylaminocyanobiphenyl (DMACB) have been studied extensively by using ab initio Hartree Fock (HF) and density functional theory (DFT) employing B3LYP/B3PW91 exchange correlation levels of theory. The vibrational frequencies of DMACB in the ground state have been calculated by using Hartree Fock level and density functional method (B3LYP/B3PW91) with 6-31G(d, p), basis set. Nonlinear optical (NLO) behavior of the examined molecule is investigated by the determination of the electric dipole moment μ, the polarizability α, and the hyperpolarizability β by using the B3LYP/B3PW91 methods.

关键词： Ab Initio 4 4’ Dimethylaminocyanobiphenyl (DMACB) Dipole Moment Polarizability Hyperpolarizability Non-Linear Optics (NLO) Vibrational Spectra Density Functional Calculations

Phytochemical analysis,antioxidant,acetylcholinesterase,andα-amylase inhibitors from Hippeastrum hybridum extract

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Journal of Traditional Chinese Medicine 2024年第3期44卷 496-504页

作者： Naila Sher Mushtaq Ahmed nadia Mushtaq Department of Biotechnology University of Science and Technology Bannu-KPK 28100Pakistan Department of Botany University of Science and Technology Bannu-KPK 28100Pakistan

OBJECTIVE:To investigate the effects of Hippeastrum hybridum(HH)as a free radical scavenger,and an inhibitor of the two enzymes i-e Alpha-amylase(α-amylase)and acetylcholinesterase(AChE).METHODS:In this study,HH plant was preliminary analyzed for phytochemical screening and then tested for its antioxidant,anti-α-amylase,and anti-AChE efficiency via standard ***:Phytochemical analysis shows the existence of different compounds;while Coumarins and quinones were *** total phenolic,flavonoid,and tannins content were found to be(78.52±0.69)mg GAE/g,(2.01±0.04)mg RUE/g,and(58.12±0.23)mg TAE/g of plant extract respectively.28.02%±0.02%alkaloid and 2.02%±0.05%saponins were present in the HH *** HH extract showed the anti-oxidant property with IC50(50%inhibition)of(151.01±0.13)(HH),(79.01±0.04)(Ascorbic acid)for ferric reducing,(91.48±0.13)(HH),(48.02±0.11)(Ascorbic acid)against Ammonium molybdenum,(156.02±0.31)(HH),(52.38±0.21)(Ascorbic acid)against DPPH,136.01±0.21(HH),52.02±0.31(Ascorbic acid)against H_(2)O_(2),and 154.12±0.03(HH),(40.05±0.15)(Ascorbic acid)μg/mL against ABTS *** analysis indicated that HH caused a competitive type of inhibition ofα-amylase(V_(max)remained constant and Km increases from 10.65 to84.37%)while Glucophage caused the un-competitive type of inhibition i-e both Km and V_(max)decreased from40.49 to 69.15%and 38.86 to 69.61%*** K_(i),(inhibition constant);K_(I),(dissociation constant),K_(m),(Michaelis-Menten constant),and IC50 were found to be62,364,68.1,and 38.08±0.22 for HH and 12,101.05,195,34.01±0.21 for ***,HH causes an anon-competitive type of inhibition of AChE i-e Km remains constant while V_(max)decreases from 60.5%to74.1%.The calculated K_(i),K_(I),K_(m),and IC50 were found to be 32,36.2,0.05,and 18.117±***:From the current results,it is concluded that HH extract contains bioactive compounds,and could be a good alternative to controlling oxidant

关键词： Hippeastrum hybridum phytochemicals antioxidant alpha-amylase acetylcholinesterase

ANonmonotone Projected Gradient Method for Multiobjective Problems on Convex Sets

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Journal of the Operations Research Society of China 2024年第2期12卷 410-427页

作者： Gabrie Anibal Carrizo nadia Soledad Fazzio Maria Laura Schuverdt Department of Mathematics National University of the SouthBahia BlancaArgentina Department of Mathematics University of La PlataLa PlataArgentina

In this work we consider an extension of the classical scalar-valued projected gradient method for multiobjective problems on convex *** in Fazzio et al.(Optim Lett 13:1365-1379,2019)a parameter which controls the step length is considered and an updating rule based on the spectral gradient method from the scalar case is *** the present paper,we consider an extension of the traditional nonmonotone approach of Grippo et al.(SIAM J Numer Anal 23:707-716,1986)based on the maximum of some previous function values as suggested in Mita et al.(J Glob Optim 75:539-559,2019)for unconstrained multiobjective optimization *** prove the accumulation points of sequences generated by the proposed algorithm,if they exist,are stationary points of the original *** experiments are reported.

关键词： Multiobjective optimization Projected gradient methods Nonmonotone line search Global convergence

Pro-fertility effect of Ficus carica fruit extract in streptozotocin-induced male rats

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Asian pacific Journal of Reproduction 2024年第1期13卷 34-41页

作者： Mat Noor Mahanem Subramaniam Puvaratnesh AbuBakar Umarqayum Shamsusah nadia A Department of Biological Sciences and Biotechnology Faculty of Science and TechnologyUniversiti Kebangsaan Malaysia43600 BangiSelangorMalaysia Institute of Biological Sciences Faculty of ScienceUniversity Malaya50603 Kuala LumpurMalaysia Department of Earth Sciences and Environment Faculty of Science and TechnologyUniversiti Kebangsaan MalaysiaBangi 43600Malaysia

Objective:To explore the impact of Ficus carica fruit aqueous extract on fertility parameters in streptozotocin(STZ)-induced male ***:Twenty-four male Sprague-Dawley rats were divided into four different *** groups except a normal control group were induced with 50 mg/kg of streptozotocin(STZ)intravenously to induce diabetes.A positive control group was treated with an antidiabetic drug,metformin(500 mg/kg)whereas a negative control group remained untreated throughout the ***,another diabetic rat group received treatment with 400 mg/kg of aqueous Ficus carica fruit *** in the treatment group were administered Ficus carica fruit aqueous extract daily through forcefeeding via oral gavage for a 21-day *** included the sperm quality(count,motility and morphology),histology of the testes,serum testosterone and fasting blood glucose(FBG)***:The FBG level of the Ficus carica-treated rats exhibited a significant decrease compared to the negative control group(P<0.05).Sperm quality analysis also indicated that the aqueous Ficus carica extract had significant positive effects on sperm count and motility(P<0.05).The histology of the testes in Ficus caricatreated rats revealed an improved cell arrangement in the germinal cell ***,serum testosterone level showed an increment in the Ficus carica treatment group in comparison to the negative control ***:Our findings provide compelling evidence for the profertility and anti-hyperglycemic properties of aqueous Ficus carica fruit extract in diabetic-induced male rats.

关键词： Ficus carica fruit Male fertility parameter Diabetes mellitus Anti-hyperglicemic

Morpho-anatomical adaptations of dominantly grown wild Datura inoxia to wastewater resource:Productivity and ecological issues

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Geoscience Frontiers 2024年第3期15卷 248-258页

作者： Taimoor Hassan Farooq Shagufta Jabeen Awais Shakoor Muhammad Saleem Arif nadia Siddique Khuram Shahzad Muhammad Umair Riaz Yong Li Bangor College China a Joint Unit of Bangor University and Central South University of Forestry and TechnologyChangsha 410004HunanChina Department of Botany The Islamia University of BahawalpurBahawalpur 63100Pakistan Hawkesbury Institute for the Environment Western Sydney UniversityPenrithNSW 2751Australia Department of Environmental Sciences Government College University FaisalabadFaisalabad 38000Pakistan Department of Forestry Rangeand Wildlife ManagementThe Islamia University of BahawalpurBahawalpur 63100Pakistan Institute of Geographic Sciences and Natural Resources Research Chinese Academy of SciencesBeijing 100101China National Engineering Laboratory for Applied Technology of Forestry and Ecology in South China Central South University of Forestry and TechnologyChangsha 410004HunanChina

With the increasing global water scarcity,wastewater irrigation has become widespread,but it can have detrimental ecological *** wastewater contains valuable nutrients for plants,improper treatment or the use of untreated wastewater in irrigation can negatively impact soil fertility and plant *** study is divided into two parts:firstly,a phytosociological survey was conducted to identify plant species with the highest importance value index(IVI)in the vicinity of wastewaterirrigated ***,a comparative morpho-anatomical analysis was carried out to investigate the morpho-anatomical adaptations of the species with the highest IVI under wastewater irrigation compared to normal water *** results of the phytosociological survey revealed the presence of 51 plant species in the vicinity of the wastewater-irrigated areas,with varying relative densities and *** inoxia exhibited the highest IVI(28.79),followed by Xanthium strumarium(24.34),while Lippia nodiflora showed the lowest IVI(1.86).The morphological growth of *** was superior under normal water irrigation,but the average root length was greater under wastewater *** cell anatomy,cell thickness and cell area characteristics in the dermal,ground,and vascular tissues of the stem and root tended to be greater under wastewater ***,the opposite trend was observed in leaf anatomical analysis,possibly due to the combined effect of wastewater and climatic *** and root xylem thickness were greater under wastewater irrigation,whereas phloem thickness was higher under normal water *** number of vascular bundles in the stem,root,and leaf was higher under wastewater treatment compared to normal water irrigation,but their arrangement was circular in the latter and scattered under wastewater *** inoxia demonstrated strong adaptive potential under wastewater irrigation,as indicated by its highest relative d

关键词： Water pollution Phytosociology Structural growth Phytoremediation Agricultural irrigation Ecological concerns

Neural network-based estimation of lower limb joint kinematics:A minimally intrusive approach for gait analysis

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Medicine in Novel Technology and Devices 2024年第3期23卷 81-97页

作者： Farid Kenas nadia Saadia Amina Ababou Noureddine Ababou Mahdi Zabat Karim BenSiSaid Laboratory of Robotics Parallelism and Embedded Systems University of Science and Technology Houari Boumediene AlgiersAlgeria Laboratory of Instrumentation University of Science and Technology Houari Boumediene AlgiersAlgeria

The establishment of a quantitative gait analysis system holds paramount importance,particularly in the context of functional rehabilitation of the lower *** emphasize the imperative for sensors to be portable,compact,integrated,and non-intrusive,crucial characteristics in the rehabilitation field to facilitate their use and ensure optimal integration into care *** study investigates an innovative approach aimed at reducing the reliance on body-fixed sensors by harnessing their data within a neural network,thus concentrating on the joint kinematics of the lower *** primary objective is to estimate the flexion-extension angles of the hip,knee,and ankle during walking,utilizing data collected by two sensors positioned on the subject's ***,the neural network undergoes training with calculated data(leg tilt angles and angular velocities)sourced from the OpenSim database,followed by further refinement with experimental data obtained from a subject walking on a treadmill,wherein leg tilt angles and angular velocities are *** significance of this research is underscored by the demonstrated capability,through conducted tests,of the implemented networks to efficiently fuse data from a minimal set of ***,the proposed approach emerges as both practical and minimally intrusive,facilitating a robust evaluation of gait kinematic parameters.

关键词： Artificial neural network Joint angle Inertial measurement unit Kinematic gait analysis Treadmill

Nonlinear Study on the Mechanical Performance of Built-Up Cold-Formed Steel Concrete-Filled Columns under Compression

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Computer Modeling in Engineering & Sciences 2024年第6期139卷 3435-3465页

作者： Oulfa Harrat Yazid Hadidane S.M.Anas Nadhim Hamah Sor Ahmed Farouk Deifalla Paul O.Awoyera nadia Gouider Civil Engineering Laboratory Faculty of TechnologyDepartment of Civil EngineeringBadji Mokhtar-Annaba UniversityP.O.Box 12Annaba23000Algeria Department of Civil Engineering Faculty of Engineering and TechnologyJamia Millia Islamia(A Central University)New Delhi110025India Civil Engineering Department University of GarmianKalar46021Iraq Department of Civil Engineering Harran UniversitySanliurfa63510Turkey Structural Engineering and Construction Management Department Future University in EgyptNew Cairo11835Egypt Department of Civil Engineering Covenant UniversityOta112233Nigeria

Given their numerous functional and architectural benefits,such as improved bearing capacity and increased resistance to elastic instability modes,cold-formed steel(CFS)built-up sections have become increasingly developed and used in recent years,particularly in the construction *** paper presents an analytical and numerical study of assembled CFS two single channel-shaped columns with different slenderness and configurations(backto-back,face-to-face,and box).These columns were joined by double-row rivets for the back-to-back and box configurations,whereas they were welded together for the face-to-face *** built-up columns were filled with ordinary concrete of good *** element models were applied,using ABAQUS software,to assess mechanical performance and study the influence of assembly techniques on the behavior of cold-formed columns under axial *** approaches based on Eurocode 3 and Eurocode 4 recommendations for un-filled and concrete-filled columns respectively were followed for the numerical analysis,and concrete confinement effects were also considered per American Concrete Institute(ACI)standards for face-to-face and box *** obtained results indicated a good correlation between the numerical results and the proposed analytical methodology which did not exceed 8%.The failure modes showed that the columns failed due to instabilities such as local and global buckling.

关键词： Cold-formed steel built-up sections slenderness rivets welded axial compression analytical approaches confinement buckling

Non-invasive prenatal testing can detect silent cancers in expecting mothers

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Genes & Diseases 2024年第2期11卷 585-588页

作者： Alessandro Ottaiano Monica Ianniello nadia Petrillo Mariachiara Santorsola Luigia De Falco Salvatore Giovanni Castaldi Maria Antonietta Castaldi Valentina Giudice Carmine Selleri Giovanni Savarese Unit of Innovative Therapies for Abdominal Metastases Istituto Nazionale Tumori di NapoliIRCCS “G.Pascale”Via Mariano SemmolaNapoli 80131Italy AMES Centro Polidiagnostico Strumentale SRLVia Padre Carmine Fico 24Casalnuovo Di Napoli 80013Italy Specialization School of Clinical Pathology Università degli Studi di SalernoVia Giovanni Paolo II 132Fisciano 84084Italy Unit of High-Risk Pregnancy and Prenatal Diagnosis University Hospital “San Giovanni di Dio e Ruggi d'Aragona”Via San LeonardoSalerno 84125Italy Hematology and Transplant Center University Hospital “San Giovanni di Dio e Ruggi d'Aragona”Via San LeonardoSalerno 84125Italy Department of Medicine Surgery and Dentistry“Scuola Medica Salernitana”Via Salvador Allende 43Baronissi 84081Italy

Pregnancy is a unique physiological state in which several changes *** of the most important aspects is the maternal immune system,which sets to tolerate the presence of thedeveloping fetus(a semi-allogeneic organism),while at the same time providing protection against pathogens.1 Pregnancy has long been known to affect the risk of certain cancers including breast cancer in the short term,gestational trophoblastic disease(GTD),cervical cancer,and melanoma.2,3 The reasons for the increased risk of these cancers during pregnancy are not fully understood,but several hypotheses have been proposed as the hormonal and immune system changes.

关键词： mother cancers fetus