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1.
Artigo em Inglês | MEDLINE | ID: mdl-32169684

RESUMO

In the current scenario, the emergence of drug resistance in Mycobacterium tuberculosis is the consequence of the failure of conventional diagnostics and treatment approach. To combats this global emergence of drug resistance, alternative approaches such as pathogen centric (use of repurposed drugs, novel analogs of existing anti-TB drugs and novel compounds a different mechanism of action), host-centric (immunomodulatory agents, therapeutic vaccines, immune and cellular therapies) and nano-based drugs/vaccines delivery approaches should be used in single or in combination. Diverse types of nano-carriers have gauged as auspicious diagnostics and drug delivery systems. In this focused review, we have suggested a long-term solution for combating the antimicrobial resistance and also an attractive means to increase patient's compliance and reduce treatment duration.

2.
J Chem Phys ; 152(2): 024111, 2020 Jan 14.
Artigo em Inglês | MEDLINE | ID: mdl-31941334

RESUMO

Although the linear method is one of the most robust algorithms for optimizing nonlinearly parametrized wavefunctions in variational Monte Carlo, it suffers from a memory bottleneck due to the fact that at each optimization step, a generalized eigenvalue problem is solved in which the Hamiltonian and overlap matrices are stored in memory. Here, we demonstrate that by applying the Jacobi-Davidson algorithm, one can solve the generalized eigenvalue problem iteratively without having to build and store the matrices in question. The resulting direct linear method greatly lowers the cost and improves the scaling of the algorithm with respect to the number of parameters. To further improve the efficiency of optimization for wavefunctions with a large number of parameters, we use the first order method AMSGrad far from the minimum as it is very inexpensive and only switch to the direct linear method near the end of the optimization where methods such as AMSGrad have long convergence tails. We apply this improved optimizer to wavefunctions with real and orbital space Jastrow factors applied to a symmetry-projected generalized Hartree-Fock reference. Systems addressed include atomic systems such as beryllium and neon, molecular systems such as the carbon dimer and iron(ii) porphyrin, and model systems such as the Hubbard model and hydrogen chains.

3.
Biochimie ; 170: 140-151, 2020 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-31954720

RESUMO

Nephropathy is one of the most frequent complications of chronic diabetes. The main reason for nephropathy despite being hyperglycemia, but it progresses even after good glycemic control has been achieved in diabetic patients. The effects of prior exposure to high blood glucose conditions depend upon the severity and duration of this exposure, indicating a "metabolic memory" phenomenon. Hyperglycemia not only increases oxidative stress but is also alleged to start several biochemical anomalies and alter gene expression associated with metabolic homeostasis. High glucose levels induce epigenetic modifications that alter gene expression without changing DNA sequences. These epigenetic modifications have shown to be reversible and have the potential to cease adverse effects if good glycemic control is achieved from initiation of diabetes. However, if good glycemic control is not achieved for months, these modifications stand firm to reversals. Therapies and drugs have been in use to prevent epigenetic modifications and oxidative stress, which also helped in ameliorating diabetic nephropathy. But these synthetic drugs are loaded with side effects like increased body weight, kidney dysfunction etc. So phytochemicals are emerging as alternatives and many of them have already been used to treat nephropathy. But still, there is rigorous need to evaluate phytochemicals which can regulate epigenetic events and have the potential to decelerate the further progression of these life-threatening diseases. In this review article we discuss the potential epigenetic modifiers from plants that can erase metabolic memory and can thus be protective against diabetic nephropathy.

4.
J Comput Assist Tomogr ; 44(1): 124-130, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-31939893

RESUMO

OBJECTIVE: To review and describe imaging findings on multidetector computed tomography in the early postoperative period after cytoreductive surgery with concomitant hyperthermic intraperitoneal chemotherapy (CRS + HIPEC). METHODS: This was a retrospective review of consecutive patients undergoing early (≤60 days) postoperative abdominopelvic multidetector computed tomography scans after CRS + HIPEC from 2014 to 2018 at a single institution. Two radiologists separately assessed bowel wall thickening, bowel wall enhancement, bowel dilation, ascites, and pleural effusion(s) and identified any other significant finding(s). RESULTS: Thirty-two patients met the inclusion criteria. The majority of patients demonstrated bowel wall thickening (53%; n = 17) and ascites (72%; n = 23), whereas postoperative ileus (35%; n = 10), pleural effusion(s) (24%; n = 7), and bowel wall hyperenhancement (6%; n = 1) were less common. Significant findings included anastomotic leak/perforation (13%; n = 4), fistula (13%; n = 4), abscess (13%; n = 4), and bladder leak (6%; n = 2). CONCLUSIONS: Multidetector computed tomography is an excellent imaging modality to identify common postoperative findings as well as complications following CRS + HIPEC.


Assuntos
Terapia Combinada/métodos , Tomografia Computadorizada Multidetectores/métodos , Neoplasias Peritoneais/terapia , Complicações Pós-Operatórias/diagnóstico por imagem , Adulto , Idoso , Procedimentos Cirúrgicos de Citorredução , Feminino , Humanos , Hipertermia Induzida , Masculino , Pessoa de Meia-Idade , Neoplasias Peritoneais/diagnóstico por imagem , Interpretação de Imagem Radiográfica Assistida por Computador , Estudos Retrospectivos , Resultado do Tratamento
5.
Mol Plant Microbe Interact ; 33(4): 562-564, 2020 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-31916923

RESUMO

Stemphylium leaf blight caused by Stemphylium vesicarium was recently identified as an emerging disease and dominant in the foliar disease complex affecting onion in New York. Here, we report the genomes of two isolates of S. vesicarium, On16-63 and On16-391. The availability of the genomes will accelerate genomic studies of S. vesicarium, including population biology, sexual reproduction, and fungicide resistance. Additionally, comparative genomics with the other published genome of S. vesicarium causing brown spot of pear will help understand pathogen biology and underpin the development of management strategies for this disease.

6.
Phytopathology ; 110(4): 943-951, 2020 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-31939719

RESUMO

Cercospora beticola and Phoma betae are important pathogens of table beet, sugar beet, and Swiss chard (Beta vulgaris subsp. vulgaris), causing Cercospora leaf spot (CLS) and Phoma leaf spot, root rot, and damping-off, respectively. Both pathogens may be seedborne; however, limited evidence is available for seed infestation by C. beticola. Due to the limitations of culture-based seed assessment methods, detection of these pathogens was investigated using PCR. A P. betae-specific quantitative PCR assay was developed and used in conjunction with a C. beticola-specific assay to assess the presence of pathogen DNA in 12 table beet seed lots. DNA of C. beticola and P. betae was detected in four and eight seed lots, respectively. Plate tests and BIO-PCR confirmed the viability of each pathogen; however, competitive growth of other microbes and low incidence limited the frequency and sensitivity of detection in some seed lots. The results for P. betae support previously described infestation of seed. Further investigation of C. beticola-infested seed lots indicated the ability of seedborne C. beticola to cause CLS on plants grown from infested seed. Detection of viable C. beticola on table beet seed demonstrates the potential for pathogen dispersal and disease initiation via infested seed, and provides valuable insight into the epidemiology of CLS. Surveys of commercial table beet seed are required to determine the frequency and source of C. beticola seed infestation and its role as primary inoculum for epidemics, and to evaluate the effectiveness of seed treatments.

7.
J Comput Biol ; 27(1): 91-99, 2020 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-31433209

RESUMO

Tuberculosis (TB) is a major public health problem in several countries. Development of first-line and second-line drug resistance strains of Mycobacterium tuberculosis further complicated the management of the disease. Despite available drugs to treat TB, 1.6 million people died from the disease in 2017. In this study, we designed 10 siRNAs against 8 tRNA ligases of M. tuberculosis and validated their usefulness for inhibition of protein synthesis by using computational approach. We found that the predicted siRNAs efficiently form seed duplex complex against their respective mRNA targets. Other different computational approaches were also undertaken to assess the stability, accessibility, and strength of seed duplex complex of designed siRNA and targeted mRNA. On the basis of the computational approach, we reciprocated that the technique will help in opening a new window in the field of TB control program and could be taken for further clinical studies to find their appropriateness for TB eradication.

8.
Indian J Community Med ; 44(4): 313-316, 2019.
Artigo em Inglês | MEDLINE | ID: mdl-31802791

RESUMO

Context: In India, people residing in slum are not able to get safe food, drinking water, and shelter. Special vulnerable group such as women and children are at higher risk for infectious- and nutritional-related problems. Because of the dual responsibility of working women for her family and job, chances are always higher that the reproductive and child health (RCH) of such families are compromised. Aims: The aim of this study is to assess RCH profile of working women residing in slums. Subjects and Methods: A community-based cross-sectional observational study was carried out among slums of Rajkot city. With the usage of simple random sampling technique and informed verbal consent for the study, a total of 480 working and nonworking women were enrolled in this study. Semi-closed prestandardized questionnaire was used to capture their sociodemographic, reproductive health, and child health parameters. The World Health Organization growth standard was used to categorize the nutritional status of their children. Results: Age of marriage and first conception were significantly delayed among working women. Only 37.8%working women had adequate birth spacing between two children. About 33.3% had received adequate antenatal care (ANC) services during pregnancy. Higher prevalence of malnutrition (65.2%) and lower prevalence of full immunization (39.4%) were found among children of working women. Conclusions: Low birth spacing, lower utilization of ANC care services, higher malnutrition, and poor immunization coverage among working women had indicated underutilization of RCH services by working women of slum.

9.
J Chem Phys ; 151(21): 211102, 2019 Dec 07.
Artigo em Inglês | MEDLINE | ID: mdl-31822084

RESUMO

The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a stochastic formulation of multireference configuration interaction and perturbation theory that avoids the need for these expensive RDMs. The algorithm presented here is flexible enough to incorporate a wide variety of active space reference wave functions, including selected configuration interaction, matrix product states, and symmetry-projected Jastrow mean field wave functions. It enjoys the usual attractive features of Monte Carlo methods, such as embarrassing parallelizability and low memory costs. We find that the stochastic algorithm is already competitive with the deterministic algorithm for small active spaces, containing as few as 14 orbitals. We illustrate the utility of our stochastic formulation using benchmark applications.


Assuntos
Algoritmos , Teoria Quântica , Método de Monte Carlo
10.
Arch Pharm Res ; 2019 Dec 14.
Artigo em Inglês | MEDLINE | ID: mdl-31838653

RESUMO

Metabolic disorders are increasing at an alarming rate due to the stressful lifestyle and inappropriate diet schedule. The unorganized habits influence multiple epigenetic mechanisms like DNA methylation, histone post-translational modifications and miRNA expression. These epigenetic modifications are reversible in nature and regulate gene expression in response to external stimuli without altering the DNA sequence. Dietary herbs are enriched in various phytochemicals which additionally provide nutrition and health benefits; and are known to target these epigenetic gene regulatory mechanisms. They have been in use since human civilization for their health-promoting effects. Culinary spices and condiments which are generally used to enhance the taste of food are rich repositories of many phytochemicals which provides them their unique aroma. Considerable attention has been given to "Nutri-epigenetics" nowadays, with a focus on evaluating the potential of phytochemicals to regulate/neutralize various epigenetic modifications. This article aims at highlighting the epigenetic regulatory roles of phytochemicals present in condiments and spices with considerable health benefits.

11.
Med Chem ; 2019 Dec 26.
Artigo em Inglês | MEDLINE | ID: mdl-31880247

RESUMO

BACKGROUND: Citral is one of the main component of lemongrass oil present at concentration of 65-85% approximately and is generally separated by steam refining. It is an important component in the manufacturing of scents, citrus chemicals, cosmetics, food and pharmaceutical products. OBJECTIVES: This article aims at reviewing the published literature to highlight the metabolism, extraction strategies and therapeutic significance of citral for improving the scope of its application in food and pharma industry. DISCUSSIONS: Apart from steam refining, there are other techniques like solvent extraction, supercritical fluid extraction and ultra sonication by which citral can be extracted and the method of extraction defines its quality. It is a unstable molecule and undergoes rapid deterioration on exposure to air. Citral is biosynthesized by the plants through the 5 carbon precursor isopentenyl diphosphate (IPP) units utilizing two diverse biochemical pathways, acetate- mevalonate (acetate- MVA) pathway or 2C-methylerythritol-4-phosphate (MEP). Orally Citral was absolutely digested in the gastro-intestinal tract and its metabolism leads to the discharge of metabolites which includes number of acids and a biliary glucuronide. There is no scientific evidence about the long term bioavailibilty of citral in the body and it has no adverse effect on tissue related to its accumulation and delayed excretion. Citral exhibits various important therapeutic properties like antimicrobial, antioxidant, anticancer, anti diabetic and anti-inflammatory. CONCLUSIONS: Citral is a potent biomolecule with various important biological activities and therapeutic implications. Strategies are required to increase the stability of citral which could increase its applications.

12.
3 Biotech ; 9(11): 413, 2019 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-31696018

RESUMO

MicroRNAs (miRNAs) are tiny (20-24 nt bp) regulatory non-protein-coding RNA molecules that have been extensively characterized and found important for many physiological and developmental processes. The miss-expression of miRNAs leads to various defects in plants. MicroRNAs repress gene expression by directing mRNA degradation or translational arrest. Several proteins such as PP43A, HYL1, DCL, HST are indispensable role players in promoting miRNA biogenesis in plants. During miRNA biogenesis, lariat RNAs are produced as by-products of pre-mRNA splicing which have a negative role in regulation of miRNA homeostasis. By acting as a decoy and by sequestering to the dicing complex, lariat RNA can prevent the processing of miRNAs. A number of bioinformatic tools with different methodologies are available to identify and validate miRNAs and their targets. Many miRNAs have been reported in different crops for different traits; however, no reports are available on their use in plant breeding. Recently, researchers have developed trait specific miRNA-based molecular markers (miRNA-SSRs/SNP) for many quantitative traits in different plant species. In the future, these molecular markers can be used for plant breeding programs. In this review, a comprehensive up-to-date information is provided on the bioinformatic tools used for analysis of plant miRNAs and their targets, the number of miRNAs, their biogenesis, gene silencing mechanism and miRNA-based molecular markers.

13.
Indian J Otolaryngol Head Neck Surg ; 71(Suppl 2): 1187-1189, 2019 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-31750148

RESUMO

Hearing plays an important role for children in learning speech and language, socialization and cognitive development. The child learns to speak based on what is heard (Rundjan et al. in Sari Pediatr 6(4):149-154, 2005). The aim of the study was to find out the percentage of hearing loss by OAE among low risk and high risk neonates. All the neonates (Low and High risk) born in a tertiary care center were screened by OAE before their discharge from the hospital and after stabilizing high risk neonates. The referred neonates were followed after two weeks. Total 722 neonates were screened of which 130 were high risk and 592 were low risk. Neonates with Serum bilirubin > 20 mg/dl or requiring exchange transfusion were excluded as OAE will be unreliable in them and they should be subjected to BERA directly. Percentage of bilateral hearing loss came to be 4.2%, 4 participants were lost to follow up and percentage of hearing loss on subsequent OAE came to be 11.6%. Low birth weight was an important risk factor for hearing loss (p value significant on initial and follow-up). Percentage of hearing loss with low birth weight, hyperbilirubenemia, low apgar score and prematurity to be 16%. Mechanical ventilation contributed 13% of total hearing loss followed by ototoxicity. Neonates with family history of childhood SNHL, in utero infection, craniofacial anomaly and bacterial meningitis contributed 3% of total hearing loss. On subsequent follow-up, one neonate was low-risk and the other 25 were high risk, of which 3 high risks showed sustained OAE refer. However the low risk neonate had normal outer hair cell function i.e. OAE pass. This study clearly demonstrates importance of Universal Neonatal Hearing Screening Programme so that hearing loss can be detected as early as possible and possible intervention can be taken at the earliest.

14.
Plant Dis ; 103(12): 3083-3092, 2019 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-31596693

RESUMO

A complex of foliar diseases affects onion production in New York, including Botrytis leaf blight (Botrytis squamosa), purple blotch (Alternaria porri), Stemphylium leaf blight (SLB; Stemphylium vesicarium), and downy mildew (Peronospora destructor). Surveys were conducted in 2015 and 2016 to evaluate the cause of severe premature foliar dieback in New York onion fields. SLB was the most prevalent disease among fields with the greatest incidence, surpassing downy mildew, purple blotch, and Botrytis leaf blight. Sequencing of the internal transcribed spacer region of ribosomal DNA and the glyceraldedyhe-3-phosphate dehydrogenase and calmodulin genes identified S. vesicarium as the species most commonly associated with SLB. S. vesicarium was typically associated with a broad range of necrotic symptoms but, most commonly, dieback of leaf tips and asymmetric lesions that often extended over the entire leaf. Because of the intensive use of fungicides for foliar disease control in onion crops in New York, the sensitivity of S. vesicarium populations to various fungicides with site-specific modes of action was evaluated. Sensitivity of S. vesicarium isolates collected in 2016 to the quinone outside inhibitor (QoI) fungicide, azoxystrobin, was tested using a conidial germination assay. Isolates representing a broad range of QoI sensitivities were selected for sequencing of the cytochrome b gene to evaluate the presence of point mutations associated with insensitivity to azoxystrobin. The G143A mutation was detected in all 74 S. vesicarium isolates with an azoxystrobin-insensitive phenotype (effective concentrations reducing conidial germination by 50%, EC50 = 0.2 to 46.7 µg of active ingredient [a.i.]/ml) and was not detected in all 31 isolates with an azoxystrobin-sensitive phenotype (EC50 = 0.01 to 0.16 µg a.i./ml). The G143A mutation was also associated with insensitivity to another QoI fungicide, pyraclostrobin. Sensitivity to other selected fungicides commonly used in onion production in New York was evaluated using a mycelial growth assay and identified isolates with insensitivity to boscalid, cyprodinil, and pyrimethanil, but not difenoconazole. The frequency of isolates sensitive to iprodione, fluxapyroxad, and fluopyram was high (93.5 to 93.6%). This article discusses the emergence of SLB as dominant in the foliar disease complex affecting onion in New York and the complexities of management posed by resistance to fungicides with different modes of action.


Assuntos
Ascomicetos , Farmacorresistência Fúngica , Fungicidas Industriais , Cebolas , Ascomicetos/efeitos dos fármacos , Ascomicetos/genética , Farmacorresistência Fúngica/genética , Fungicidas Industriais/farmacologia , New York , Cebolas/microbiologia
15.
Indian J Microbiol ; 59(3): 344-350, 2019 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-31388212

RESUMO

Iron (Fe) is one of the key micronutrients essential for plant growth, yield and quality. Wheat (Triticum aestivum) and soybean (Glycine max) are important food crops but have relatively low Fe content in grains/seeds. Foliar application of Fe-invigorated bacteriosiderophore might increase Fe content in grain as well as improve overall plant growth. From a preliminary experiment conducted on soybean using 20 bacterial strains, Arthrobacter sp. (low siderophore producing) and Lysinibacillus fusiformis (high siderophore producing) were selected based on amount of siderophore produced and response of plants. This result was validated on field grown soybean and wheat crops by applying bacteriosiderophore with or without Fe on foliage. Siderophore was applied at flowering stage in both crops and observations were recorded on the sixth day after foliar spray. Significantly higher shoot biomass, area of leaves or flag leaf and tissue Fe concentration was recorded by siderophore produced by L. fusiformis with Fe as compared to Arthrobacter sp. In comparison to control (water), application of Fe fortified bacterial siderophore resulted not only in increased grain yield by 45% and 28% in wheat and soybean, respectively but also enhanced Fe concentration in grains by 1.7-fold in soybean to 2.0-fold in wheat. Partitioning of Fe in grain was higher in wheat as compared to soybean after foliar spray. Thus, we reported for the first time that bacteriosiderophore with added Fe as foliar application could be an economical and targeted agronomic approach towards Fe fortification in crop plants.

17.
Ecotoxicology ; 28(5): 589-596, 2019 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-31044329

RESUMO

Anthropogenic activity in East Antarctica has increased since the last 2-3 decades because of various scientific expeditions. Additionally, global pollution due to various newly introduced pollutants like pesticides is on use since the past century and many factors contribute to contamination even in Antarctica. During thirty fourth Indian Scientific Expedition to Antarctica (ISEA) in austral summer of 2014-2015, fifteen lake water samples were collected from five different lakes at Broknes peninsula, Larsemann Hills, East Antarctica. Persistent Organic Pollutants (POPs) residue levels found in lake water samples varied from 10.33-70.00 pg/mL in five different lakes. Presence of p,p'-DDT was detected in all different lakes but high concentration found in P4 lake water. After study confirms that Broknes peninsula in the Larsemann Hills area, East Antarctica has a trace amount of POPs which is an alarming situation and needs to be investigated further to maintain the pristine environment in Antarctica. The presence of POPs may be attributed to orographic effects, migratory birds, biomagnification and anthropogenic sources. In the future, new emerging pollutants must be analyzed like microplastics, phthalate, Paraxanthene etc.


Assuntos
Monitoramento Ambiental , Lagos/análise , Poluentes Químicos da Água/análise , Regiões Antárticas
18.
J Neurovirol ; 25(4): 551-559, 2019 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-31098925

RESUMO

Small intestinal bacterial overgrowth (SIBO) is common among patients with HIV-associated autonomic neuropathies (HIV-AN) and may be associated with increased bacterial translocation and elevated plasma inflammatory biomarkers. Pyridostigmine is an acetylcholinesterase inhibitor which has been used to augment autonomic signaling. We sought preliminary evidence as to whether pyridostigmine could improve proximal gastrointestinal motility, reduce SIBO, reduce plasma sCD14 (a marker of macrophage activation and indirect measure of translocation), and reduce the inflammatory cytokines IL-6 and TNFα in patients with HIV-AN. Fifteen participants with well-controlled HIV, HIV-AN, and SIBO were treated with 8 weeks of pyridostigmine (30 mg PO TID). Glucose breath testing for SIBO, gastric emptying studies (GES) to assess motility, plasma sCD14, IL-6, and TNFα, and gastrointestinal autonomic symptoms were compared before and after treatment. Thirteen participants (87%) experienced an improvement in SIBO following pyridostigmine treatment; with an average improvement of 50% (p = 0.016). There was no change in gastrointestinal motility; however, only two participants met GES criteria for gastroparesis at baseline. TNFα and sCD14 levels declined by 12% (p = 0.004) and 19% (p = 0.015), respectively; there was no significant change in IL-6 or gastrointestinal symptoms. Pyridostigmine may ameliorate SIBO and reduce levels of sCD14 and TNFα in patients with HIV-AN. Larger placebo-controlled studies are needed to definitively delineate how HIV-AN affects gastrointestinal motility, SIBO, and systemic inflammation in HIV, and whether treatment improves clinical outcomes.

19.
Colloids Surf B Biointerfaces ; 180: 289-297, 2019 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-31071568

RESUMO

A new strategy to encapsulating the drug curcumin into the hydrophobic core of the iron-phenanthroline nanocomplex (NIP) and eventually its release is signified. NIP was prepared via coordinate interaction between Fe2+ and the lone pairs present on the N atoms of the bidentate phenanthroline ligand (spherical morphology, diameter 18.8 nm, mesoporous with pore size 2.443 nm, amorphous). Thereafter, curcumin was successfully encapsulated (NCIP) in NIP, resulting in its enhanced stability (spherical morphology, diameter 46.8 nm). The nanocomplex NIP was used for drug delivery applications. We evaluated the anti-HIV effects of NCIP in vitro on cultures of HIV infected human microglia. The treatment of HIV-1 infected microglia with NCIP significantly decreased the expression of HIV-p24 by 41% and pro-inflammatory mediators TNF-α, IL-8 and NO by 61.2%, 41% and 50.2%, respectively, compared to NIP. Flow cytometry data also support the decrease in TNF-α and IL-8 expression in case of NCIP. NCIP induced antioxidative effects by increasing the gene expression of catalase (CAT) and simulatenously decreasing hemeoxygenase-1 (HMOX-1) gene expression, thereby maintaining homeostasis which reduces neuroinflammation. These results support our premise that NCIP may be a significant adjuvant when used with traditional anti-retroviral regimens and may ameliorate HIV-1 associated neurotoxicity.


Assuntos
Fármacos Anti-HIV/farmacologia , Curcumina/farmacologia , Composição de Medicamentos , Ferro/química , Nanopartículas/química , Fenantrolinas/química , Adsorção , Biomarcadores/metabolismo , Linhagem Celular , Sobrevivência Celular/efeitos dos fármacos , Curcumina/química , Regulação da Expressão Gênica/efeitos dos fármacos , Humanos , Microglia/citologia , Microglia/efeitos dos fármacos , Estresse Oxidativo/efeitos dos fármacos , Porosidade , Temperatura Ambiente
20.
J Phys Chem A ; 123(17): 3911-3921, 2019 May 02.
Artigo em Inglês | MEDLINE | ID: mdl-30945859

RESUMO

We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry-projected Jastrow mean-field (SJMF) wave functions. These wave functions consist of a symmetry-projected product of a Jastrow and a general broken-symmetry mean-field reference. Examples include Jastrow antisymmetrized geminal power, Jastrow-Pfaffians, and resonating valence bond states, among others, all of which can be treated with our algorithm. We will demonstrate using benchmark systems including the nitrogen molecule, a chain of hydrogen atoms, and 2-D Hubbard model that a significant amount of correlation can be obtained by optimizing the energy of the SJMF wave function. This can be achieved at a relatively small cost when multiple symmetries including spin, particle number, and complex conjugation are simultaneously broken and projected. We also show that reduced density matrices can be calculated using the optimized wave functions, which allows us to calculate other observables such as correlation functions and will enable us to embed the VMC algorithm in a complete active-space self-consistent field calculation.

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