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1.
Small ; : e2402464, 2024 Jul 26.
Artigo em Inglês | MEDLINE | ID: mdl-39058241

RESUMO

Volatile organic compound (VOC) sensors have a broad range of applications including healthcare monitoring, product quality control, and air quality management. However, many such applications are demanding, requiring sensors with high sensitivity and selectivity. 2D materials are extensively used in many VOC sensing devices due to their large surface-to-volume ratio and fascinating electronic properties. These properties, along with their exceptional flexibility, low power consumption, room-temperature operation, chemical functionalization potential, and defect engineering capabilities, make 2D materials ideal for high-performance VOC sensing. Here, a 2D MoS2/Te heterojunction is reported that significantly improves the VOC detection compared to MoS2 and Te sensors on their own. Density functional theory (DFT) analysis shows that the MoS2/Te heterojunction significantly enhances the adsorption energy and therefore sensing sensitivity of the sensor. The sensor response, which denotes the percentage change in the sensor's conductance upon VOC exposure, is further enhanced under photo-illumination and zero-bias conditions to values up to ≈7000% when exposed to butanone. The MoS2/Te heterojunction is therefore a promising device architecture for portable and wearable sensing applications.

2.
Arch Microbiol ; 206(4): 149, 2024 Mar 11.
Artigo em Inglês | MEDLINE | ID: mdl-38466437

RESUMO

Domestic yak (Bos grunniens) is an economically important feature of the mountainous region of Gilgit-Baltistan in Pakistan where agriculture is restricted and yaks play multiple roles which includes being a source of milk, meat, hides, fuel and power. However little is known about the parasitic infections in Pakistani yaks. Aim of this research was to report the prevalence and genetic diversity of protozoa parasite (Theileria ovis, 18 S rDNA gene was targeted) and an obligate bacterium (Anaplasma marginale, msp-1 gene was amplified) in the blood that was sampled from 202 yaks collected from four districts in Gilgit-Baltistan during January 2023 till January 2024. Results revealed that 6/202 (3%) yaks were of Theileria ovis while 8/202 (4%) were Anaplasma marginale infected. Positive PCR products of both parasites were confirmed by DNA sequencing and their similarity with previously available pathogen sequences was determined by BLAST analysis. Phylogenetic tree indicated that isolates of both parasites displayed genetic. Anaplasma marginale infection varied with the sampling districts and Shigar district had the highest rate of bacterial infection. Cows were significantly more prone to Theileria ovis infection than bulls. Calf and hybrid yaks were more prone to Anaplasma marginale infection. In conclusion, this is the first report that yaks residing the Gilgit-Baltistan region in Pakistan are infected with Theileria ovis and Anaplasma marginale. Similar larger scales studies are recommended in various regions of Gilgit-Baltistan to document the infection rates of these parasites to formulate strategies that will lead to the effective control of these pathogens.


Assuntos
Anaplasma marginale , Anaplasmose , Theileria , Carrapatos , Feminino , Bovinos , Animais , Ovinos , Anaplasma marginale/genética , Theileria/genética , Paquistão/epidemiologia , Anaplasma/genética , Prevalência , Carrapatos/microbiologia , Carrapatos/parasitologia , Filogenia , Anaplasmose/epidemiologia , Anaplasmose/microbiologia
3.
Phys Chem Chem Phys ; 26(29): 19696-19704, 2024 Jul 24.
Artigo em Inglês | MEDLINE | ID: mdl-38835236

RESUMO

The unique attributes of hydrophilicity, expansive surface groups, remarkable flexibility, and superior conductivity converge in MXene, a pioneering 2D material. Owing to MXene's exceptional properties, diverse strategies have been explored to enhance its characteristics. Janus MXene and stress-strain response considerations represent the primary avenues of interest today. In this study, we investigated the Janus MXene structure under biaxial stress using first-principles calculations. The most stable configuration of Janus MoWC MXene identified in our analysis exhibits an atomic arrangement known as the hexagonal (2H) phase. Subsequently, we examined the mechanical and electronic properties of 2H-MoWC when subjected to biaxial strain. Our findings indicate that the 2H phase of Janus MoWC MXene demonstrates superior strength compared to the tetragonal (1T) phase. Analysis of the ELF of the 2H-MoWC structure unveiled that the robust C-C bond within the material is the underlying factor enabling the 2H phase to withstand a maximum of 9% tensile strain. Furthermore, we demonstrate that 2H-MoWC is a superconductor with the superconducting temperature (Tc) of 1.6 K, and the superconductivity of 2H phase can be enhanced by biaxial strain with the Tc reaching 7 K. This study offers comprehensive insights into the properties of Janus MoWC monolayer under biaxial stress, positioning it as a promising candidate for 2D straintronic applications.

4.
Sci Rep ; 14(1): 1403, 2024 01 16.
Artigo em Inglês | MEDLINE | ID: mdl-38228686

RESUMO

Selected volatile organic compounds (VOCs), such as benzene (C6H6), cyclohexane (C6H12), isoprene (C5H8), cyclopropanone (C3H4O), propanol (C3H8O), and butyraldehyde butanal (C4H8O), in exhaled human breath can act as indicators or biomarkers of lung cancer diseases. Detection of such VOCs with low density would pave the way for an early diagnosis of the disease and thus early treatment and cure. In the present investigation, the density-functional theory (DFT) is applied to study the detection of the mentioned VOCs on Ti3C2TX MXenes, saturated with the functional groups Tx = O, F, S, and OH. For selectivity, comparative sensing of other interfering air molecules from exhaled breath, such as O2, N2, CO2, and H2O is further undertaken. Three functionalization (Tx = O, F, and S) are found promising for the selective detection of the studied VOCs, in particular Ti3C2O2 MXenes has shown distinct sensor response toward the C5H8, C6H6, C6H12, and C3H4O. The relatively strong physisorption ([Formula: see text]), triggered between VOC and MXene due to an enhancement of van der Waals interaction, is found responsible to affect the near Fermi level states, which in turn controls the conductivity and consequently the sensor response. Meanwhile, such intermediate-strength interactions remain moderate to yield small desorption recovery time (of order [Formula: see text] using visible light at room temperature. Thus, Ti3C2O2 MXenes are found promising candidate material for reusable biosensor for the early diagnosis of lung cancer diseases through the VOC detection in exhaled breath.


Assuntos
Neoplasias Pulmonares , Compostos Orgânicos Voláteis , Humanos , Neoplasias Pulmonares/diagnóstico , Titânio , Biomarcadores Tumorais , Testes Respiratórios , Pulmão
5.
PeerJ ; 12: e16782, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38435990

RESUMO

Ants belonging to the Monomorium indicum (Formicidae: Hymenoptera) species are ubiquitous insects that are commonly associated with household settings in Pakistan. Packaged foodstuffs are easily destroyed by household ants when packaging is made with materials that have a high susceptibility. This study evaluated the susceptibility of three common flexible plastic packaging materials namely: opaque polyethylene, transparent polyethylene and polypropylene, which were each tested at thicknesses of 0.02 mm for their susceptibility against M. indicum. Except opaque polyethylene which is only available at 0.02 mm thickness, both transparent polyethylene and polypropylene were tested at higher thickness of 0.04 mm and 0.06 mm also against M. indicum. In order to simulate household settings, experiments were conducted at the faculty building of the agriculture and environment department of The Islamia University of Bahawalpur, Pakistan during summer vacations when the building was quiet. Different corners were selected near water sources for maximum exposure to the largest number of ants. Experimental cages used for the experiment were built with wood and 2 mm iron gauze to allow only ants to enter the cages. Daily activity of ants was used as an infestation source in cages. Experiments were run over three time spans of fifteen days each from June 20th 2022 to August 15th 2022. Results showed all packaging materials were susceptible against M. indicum at the 0.02 mm thickness level. Polypropylene was susceptible at 0.04 mm thickness but resistant to ants at 0.06 mm thickness, whereas polyethylene was still susceptible to ants at the higher thickness of 0.06 mm. Correlation of packaging damage with weather factors showed that temperature had a positive relationship, while relative humidity had a negative association with M. indicum attack. Overall correlation of packaging damage with packaging thickness showed packaging thickness was negatively associated with packaging damage from the ants. Because major cutting role is performed by the mandibles, we studied mandibles of ants and three frequent pests of packaged foodstuff namely Rhyzopertha dominica, Tribolium castaneum and Trogoderma granarium. The results showed that ants had the largest mandible and frontal mandibular tooth lengths compared with the mandibles and frontal teeth of the common stored product pests, indicating M. indicum household ants have a higher pest status for packaged foodstuffs compared to common stored product pests. Although the thickness of the flexible plastic packaging was a major factor against household ants, the study results recommend the use of polypropylene with a thickness of at least 0.06 mm as foodstuff packaging against household ants compared with polyethylene packaging, which was found to be susceptible to ants even at 0.06 mm thickness.


Assuntos
Formigas , Besouros , Animais , Polipropilenos , Polietileno
6.
ACS Appl Mater Interfaces ; 16(24): 31363-31371, 2024 Jun 19.
Artigo em Inglês | MEDLINE | ID: mdl-38856161

RESUMO

Being a major obstacle, Ag2Te has always been restricted in p-type AgSbTe2-based materials to improve their thermoelectric performance. This work reveals a stabilized AgSbTe2 through Sn/Ge alloying as synthesized by melting, annealing, and hot press. Interestingly, addition of Sn/Ge in AgSbTe2 extended the solubility limit up to ∼30% and hence suppressed Ag2Te in Ag(1-x)SnxSb(1-y)GeyTe2 compounds and led to enhanced electrical transport. Moreover, electrical and thermal transport properties of AgSbTe2 have been greatly affected by the phase transition of Ag2Te near 425 K. However, high-entropy Ag0.85Sn0.15Sb0.85Ge0.15Te2 compound results in a stabilized rock-salt structure and presents a high power factor of ∼10.8 µW cm-1 K-2 at 757 K. Besides, density functional theory reveals that available multivalence bands in Sn/Ge-doped AgSbTe2 lead to reduction in energy offsets. Meanwhile, a variety of defects appear in the Ag0.85Sn0.15Sb0.85Ge0.15Te2 sample due to entropy change, and thus lattice thermal conductivity decreases. Ultimately, a high figure of merit of ∼1.5 is attained at 757 K. This work demonstrates a roadmap for other group IV-VI materials so that the high-entropy approach may inhibit the impurity phases with extended solubility limit and result in high thermoelectric performance.

7.
RSC Adv ; 14(9): 5959-5974, 2024 Feb 14.
Artigo em Inglês | MEDLINE | ID: mdl-38362070

RESUMO

Heavy metal contamination in water is a serious environmental issue due to the toxicity of metals like lead. This study developed zeolite and multi-walled carbon nanotube (MWCNT) incorporated polyacrylonitrile (PAN) nanofibers via needleless electrospinning and examined their potential for lead ion adsorption from aqueous solutions. The adsorption process was optimized using response surface methodology (RSM) and artificial neural network (ANN) modeling approaches. The adsorbent displayed efficient lead removal of 84.75% under optimum conditions (adsorbent dose (2.21 g), adsorption time (207 min), temperature (48 °C), and initial concentration (62 ppm)). Kinetic studies revealed that the adsorption followed pseudo-first-order kinetics governed by interparticle diffusion. Isotherm analysis indicated Langmuir monolayer adsorption with improved 5.90 mg g-1 capacity compared to pristine PAN nanofibers. Thermodynamic parameters suggested the adsorption was spontaneous and endothermic. This work demonstrates the promise of electrospun zeolite/MWCNT nanofibers as adsorbents for removing lead from wastewater.

8.
Expert Opin Drug Deliv ; 21(5): 779-796, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38795359

RESUMO

BACKGROUND: Controlled and targeted drug delivery to treat nonalcoholic fatty liver disease (NAFLD) can benefit from additive attributes of natural formulation ingredients incorporated into the drug delivery vehicles. METHODS: Lovastatin (LVN) loaded, bile acid (BA) and fatty acid (FA) integrated nanoemulsomes (NES) were formulated by thin layer hydration technique for synergistic and targeted delivery of LVN to treat NAFLD. Organic phase NES was comprised of stearic acid with garlic (GL) and ginger (GR) oils, separately. Ursodeoxycholic acid and linoleic acid were individually incorporated as targeting moieties. RESULTS: Stability studies over 90 days showed average NES particle size, surface charge, polydispersity index, and entrapment efficiency values of 270 ± 27.4 nm, -23.8 ± 3.5 mV, 0.2 ± 0.04 and 81.36 ± 3.4%, respectively. Spherical NES were observed under a transmission electron microscope. In-vitro LVN release depicted non-fickian release mechanisms from GL and GR oils-based NES. Ex-vivo permeation of BA/FA integrated NES through isolated rat intestines showed greater flux than non-integrated ones. CONCLUSION: Liver histopathology of experimental rats together with in-vivo lipid profiles and liver function tests illustrated that these NES possess the clinical potential to be promising drug carriers for NAFLD.


Assuntos
Ácidos e Sais Biliares , Sistemas de Liberação de Medicamentos , Estabilidade de Medicamentos , Emulsões , Ácidos Graxos , Lovastatina , Hepatopatia Gordurosa não Alcoólica , Tamanho da Partícula , Animais , Hepatopatia Gordurosa não Alcoólica/tratamento farmacológico , Ratos , Ácidos e Sais Biliares/química , Masculino , Lovastatina/administração & dosagem , Lovastatina/farmacocinética , Lovastatina/química , Ácidos Graxos/química , Ácidos Graxos/administração & dosagem , Nanopartículas/química , Ratos Sprague-Dawley , Portadores de Fármacos/química
9.
Life (Basel) ; 14(6)2024 Jun 13.
Artigo em Inglês | MEDLINE | ID: mdl-38929739

RESUMO

The production of citric acid, a vital agricultural commodity utilized across various industries such as food, beverages, pharmaceuticals, agriculture, detergents, and cosmetics, predominantly relies on microbial fermentation, with Aspergillus niger accounting for approximately 90% of global production. In this study, we aimed to optimize the key factors influencing citric acid production, with a focus on strains, fermentation techniques, and carbon sources, particularly sugarcane molasses. A. niger, sourced from the Botany department/Biotechnology laboratories at Govt. College of Science, Lahore, was employed for citric acid production. The process involved inoculum preparation through spore collection from 3 to 5 days of cultured PDA slants. The fermentation medium, comprising cane molasses with a 15% sugar concentration, was meticulously prepared and optimized for various factors, including magnesium sulfate, potassium ferrocyanide, time of addition of potassium ferrocyanide, ammonium oxalate, and calcium chloride. Our optimization results shed light on the significant impact of different factors on citric acid production. For instance, the addition of 0.4 g/L magnesium sulfate led to a maximum yield of 75%, while 2 g/L potassium ferrocyanide, added at 24 h, achieved a yield of 78%. Remarkably, ammonium oxalate, at a concentration of 10 g/L, resulted in a notable 77% yield. Conversely, the addition of calcium chloride exhibited negligible effects on citric acid production, with the control group yielding more at 78%. Our study underscores the potential for optimizing factors to enhance citric acid production by A. niger in submerged fermentation. These findings highlight the pivotal role of magnesium sulfate, potassium ferrocyanide, and ammonium oxalate in augmenting citric acid yields while emphasizing the minimal impact of calcium chloride. Ultimately, these insights contribute to advancing our understanding of microbial citric acid biosynthesis, providing valuable implications for industrial applications and future research endeavors.

10.
ACS Appl Mater Interfaces ; 16(29): 37994-38005, 2024 Jul 24.
Artigo em Inglês | MEDLINE | ID: mdl-38985897

RESUMO

The commercial viability of emerging lithium-sulfur batteries (LSBs) remains greatly hindered by short lifespans caused by electrically insulating sulfur, lithium polysulfides (Li2Sn; 1 ≤ n ≤ 8) shuttling, and sluggish sulfur reduction reactions (SRRs). This work proposes the utilization of a hybrid composed of sulfiphilic MoS2 and mayenite electride (C12A7:e-) as a cathode host to address these challenges. Specifically, abundant cement-based C12A7:e- is the most stable inorganic electride, possessing the ultimate electrical conductivity and low work function. Through density functional theory simulations, the key aspects of the MoS2/C12A7:e- hybrid including electronic properties, interfacial binding with Li2Sn, Li+ diffusion, and SRR have been unraveled. Our findings reveal the rational rules for MoS2 as an efficient cathode host by enhancing its mutual electrical conductivity and surface polarity via MoS2/C12A7:e-. The improved electrical conductivity of MoS2 is attributed to the electron donation from C12A7:e- to MoS2, yielding a semiconductor-to-metal transition. The resultant band positions of MoS2/C12A7:e- are well matched with those of conventional current-collecting materials (i.e., Cu and Ni), electrochemically enhancing the electronic transport. The accepted charge also intensifies MoS2 surface polarity for attracting polar Li2Sn by forming stronger bonds with Li2Sn via ionic Li-S bonds than electrolytes with Li2Sn, thereby preventing polysulfide shuttling. Importantly, MoS2/C12A7:e- not only promotes rapid reaction kinetics by reducing ionic diffusion barriers but also lowers the Gibbs free energies of the SRR for effective S8-to-Li2S conversion. Beyond the reported applications of C12A7:e-, this work highlights its functionality as an electrode material to boost the efficiency of LSBs.

11.
Bot Stud ; 65(1): 20, 2024 Jul 12.
Artigo em Inglês | MEDLINE | ID: mdl-38995467

RESUMO

Heavy metals stress particularly cadmium contamination is hotspot among researchers and considered highly destructive for both plants and human health. Iron is examined as most crucial element for plant development, but it is available in inadequate amount because they are present in insoluble Fe3+ form in soil. Fe3O4 have been recently found as growth promoting factor in plants. To understand, a sand pot experiment was conducted in completely randomized design (control, cadmium, 20 mg/L Fe3O4 nanoparticles,40 mg/L Fe3O4 nanoparticles, 20 mg/L Fe3O4 nanoparticles + cadmium, 40 mg/L Fe3O4 nanoparticles + cadmium) to study the mitigating role of Fe3O4 nanoparticles on cadmium stress in three Raphanus sativus cultivars namely i.e., MOL SANO, MOL HOL PARI, MOL DAQ WAL. The plant growth, physiological and biochemical parameters i.e.,shoot length, shoot fresh weight, shoot dry weight, root length, root fresh and dry weight, MDA content, soluble protein contents, APX, CAT, POD activities and ion concentrations, membrane permeability, chlorophyll a, chlorophyll b and anthocyanin content, respectively were studied. The results displayed that cadmium stress remarkably reduces all growth, physiological and biochemical parameters for allcultivars under investigation. However, Fe3O4 nanoparticles mitigated the adverse effect of cadmium by improving growth, biochemical and physiological attributes in all radish cultivars. While, 20 mg/L Fe3O4 nanoparticles have been proved to be more useful against cadmium stress. The outcome of present investigation displayed that Fe3O4 nanoparticles can be utilized for mitigating heavy metal stress.

12.
Front Vet Sci ; 11: 1351693, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38681848

RESUMO

Introduction: The utilization of fauna and fauna-based byproducts in ethnomedicinal usages has been a longstanding human activity, practiced across various cultures worldwide. This study focuses on investigating the utilization of animal-based traditional medicine by the people of Pakistan, specifically in the Gujranwala area. Methods: Data collection took place from January to September 2019 through interviews with local communities. Ethnomedicinal applications of animal products were analyzed using several indices, including Relative Frequency of Citation (RFC), Relative Popularity Level (RPL), Folk Use Value (FL), and Relative Occurrence Percentage (ROP). Results: The study identified the use of different body parts of 54 species of animals in treating various diseases and health issues. These include but are not limited to skin infections, sexual problems, pain management (e.g., in the backbone and joints), eyesight issues, immunity enhancement, cold, weakness, burns, smallpox, wounds, poisoning, muscular pain, arthritis, diabetes, fever, epilepsy, allergies, asthma, herpes, ear pain, paralysis, cough, swelling, cancer, bronchitis, girls' maturity, and stomach-related problems. Certain species of fauna were noted by informers with high "frequency of citation" (FC), ranging from 1 to 77. For instance, the black cobra was the most frequently cited animal for eyesight issues (FC = 77), followed by the domestic rabbit for burn treatment (FC = 67), and the Indus Valley spiny-tailed ground lizard for sexual problems (FC = 66). Passer domesticus and Gallus gallus were noted to have the highest ROP value of 99. Discussion: The findings of this study provide valuable preliminary insights for the conservation of fauna in the Gujranwala region of Punjab, Pakistan. Additionally, screening these animals for medicinally active compounds could potentially lead to the development of novel animal-based medications, contributing to both traditional medicine preservation and modern pharmaceutical advancements.

13.
Turk J Chem ; 46(2): 342-355, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-38143471

RESUMO

Herein, the fabrication of electrospun nanocomposites, using polyacrylonitrile nanofibers (PNF) modified with nano-bentonite and fly ash, is explained. Further, the use of electrospun adsorbent for the remediation of Pb (II) ions from water has been explored. Pristine PNF and nanocomposites were characterized using SEM, EDX, and FTIR to analyze surface topology, elemental composition, and functional groups, respectively. The adsorptive behavior of developed adsorbents was investigated using the effects of dosage, initial concentration, time, and temperature. Pseudo-second order kinetics fit well with experimental data and the adsorption followed intra-particle diffusion. The thermodynamics study confirmed spontaneous endothermic adsorption of the heavy metal. Nanocomposites-based adsorbents showed improved adsorption capacity for Pb (II) ions compared to pristine PNF.

14.
Electron. j. biotechnol ; 34: 67-75, july. 2018. graf, tab
Artigo em Inglês | LILACS | ID: biblio-1047367

RESUMO

Background: The whole-genome sequences of nine Rhizobium species were evaluated using different in silico molecular techniques such as AFLP-PCR, restriction digest, and AMPylating enzymes. The entire genome sequences were aligned with progressiveMauve and visualized by reconstructing phylogenetic tree using NTSYS pc 2.11X. The "insilico.ehu.es" was used to carry out in silico AFLP-PCR and in silico restriction digest of the selected genomes. Post-translational modification (PTM) and AMPylating enzyme diversity between the proteome of Rhizobium species were determined by novPTMenzy. Results: Slight variations were observed in the phylogeny based on AFLP-PCR and PFGE and the tree based on whole genome. Results clearly demonstrated the presence of PTMs, i.e., AMPylation with the GS-ATasE (GlnE), Hydroxylation, Sulfation with their domain, and Deamidation with their specific domains (AMPylating enzymes) GS-ATasE (GlnE), Fic, and Doc (Phosphorylation); Asparagine_hydroxylase and Collagen_prolyl_lysyl_hydroxylase; Sulfotransferase; and CNF (Cytotoxic Necrotizing Factors), respectively. The results pertaining to PTMs are discussed with regard to functional diversities reported in these species. Conclusions: The phylogenetic tree based on AFLP-PCR was slightly different from restriction endonuclease- and PFGE-based trees. Different PTMs were observed in the Rhizobium species, and the most prevailing type of PTM was AMPylation with the domain GS-ATasE (GlnE). Another type of PTM was also observed, i.e., Hydroxylation and Sulfation, with the domains Asparagine_hydroxylase and Collagen_prolyl_lysyl_hydroxylase and Sulfotransferase, respectively. The deamidation type of PTM was present only in Rhizobium sp. NGR234. How to cite: Qureshi MA, Pervez MT, Babar ME, et al. Genomic comparisons of Rhizobium species using in silico AFLP-PCR, endonuclease restrictions and ampylating enzymes.


Assuntos
Rhizobium/genética , Filogenia , Rhizobium/enzimologia , Rhizobium/fisiologia , Simbiose , Simulação por Computador , Enzimas de Restrição do DNA , Reação em Cadeia da Polimerase/métodos , Análise de Sequência , Proteoma , Genômica , Análise do Polimorfismo de Comprimento de Fragmentos Amplificados , Fabaceae/microbiologia
15.
Electron. j. biotechnol ; 19(2): 9-13, Mar. 2016. ilus
Artigo em Inglês | LILACS | ID: lil-782610

RESUMO

Background: Protein structural alignment is one of the most fundamental and crucial areas of research in the domain of computational structural biology. Comparison of a protein structure with known structures helps to classify it as a new or belonging to a known group of proteins. This, in turn, is useful to determine the function of protein, its evolutionary relationship with other protein molecules and grasping principles underlying protein architecture and folding. Results: A large number of protein structure alignment methods are available. Each protein structure alignment tool has its own strengths and weaknesses that need to be highlighted. We compared and presented results ofsix most popular and publically available servers for protein structure comparison. These web-based servers were compared with the respect to functionality (features provided by these servers) and accuracy (how well the structural comparison is performed). The CATH was used as a reference. The results showed that overall CE was top performer. DALI and PhyreStorm showed similar results whereas PDBeFold showed the lowest performance. In case of few secondary structural elements, CE, DALI and PhyreStorm gave 100% success rate. Conclusion: Overall none of the structural alignment servers showed 100% success rate. Studies of overall performance, effect of mainly alpha and effect of mainly beta showed consistent performance. CE, DALI, FatCat and PhyreStorm showed more than 90% success rate.


Assuntos
Conformação Proteica , Software , Alinhamento de Sequência/métodos
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