Permeability of TB drugs through the mycolic acid monolayer: a tale of two force fields.

Tuberculosis (TB) treatment becomes challenging due to the unique cell wall structure of Mycobacterium tuberculosis (M. tb). Among various components of the M.tb cell wall, mycolic acid (MA) is of particular interest because it is speculated to exhibit extremely low permeability for most of the drug molecules, thus helping M.tb to survive against medical treatment. However, no quantitative assessment of the thermodynamic barrier encountered by various well-known TB drugs in the mycolic acid monolayer has been performed so far using computational tools. On this premise, our present work aims to probe the permeability of some first and second line TB drugs, namely ethambutol, ethionamide, and isoniazid, through the modelled mycolic acid monolayer, using molecular dynamics (MD) simulation with two sets of force field (FF) parameters, namely GROMOS 54A7-ATB (GROMOS) and CHARMM36 (CHARMM) FFs. Our findings indicate that both FFs provide consistent results in terms of the mode of drug-monolayer interactions but significantly differ in the drug permeability through the monolayer. The mycolic acid monolayer generally exhibited a higher free energy barrier of crossing with CHARMM FF, while with GROMOS FF, better stability of drug molecules on the monolayer surface was observed, which can be attributed to the greater electrostatic potential at the monolayer-water interface, found for the later. Although both the FF parameters predicted the highest resistance against ethambutol (permeability values of 8.40 × 10-34 cm s-1 and 9.61 × 10-31 cm s-1 for the CHARMM FF and the GROMOS FF, respectively), results obtained using GROMOS were found to be consistent with the water solubility of drugs, suggesting it to be a slightly better FF for modelling drug-mycolic acid interactions. Therefore, this study enhances our understanding of TB drug permeability and highlights the potential of the GROMOS FF in simulating drug-mycolic acid interactions.

An Adjustable Pneumatic Planter with Reduced Source Vibration for Better Precision in Field Seeding.

The growing demand for agricultural output and limited resources encourage precision applications to generate higher-order output by utilizing minimal inputs of seed, fertilizer, land, and water. An electronically operated planter was developed, considering problems like ground-wheel skidding, field vibration, and the lack of ease in field adjustments of ground-wheel-driven seed-metering plates. The seed-metering plate of each unit of the developed planter is individually driven by a brushless direct current (BLDC) motor, and a BLDC motor-based aspirator is attached for pneumatic suction of seeds. The revolutions per minute (RPM) of the seed-metering plate are controlled by a microcontroller as per the received data relating to RPM from the ground wheel and the current RPM of the seed-metering plate. A feedback loop with proportional integral derivative (PID) control is responsible for reducing the error. Additionally, each row unit is attached to a parallelogram-based depth control system that can provide depth between 0 and 100 mm. The suction pressure in each unit is regulated as per seed type using the RPM control knob of an individual BLDC motor-based aspirator. The row-to-row spacing can be changed from 350 mm to any desired spacing. The cotton variety selected for the study was RCH 659, and the crucial parameters like orifice size, vacuum pressure, and forward speed were optimized in the laboratory with the adoption of a central composite rotatable design. An orifice diameter of 2.947 mm with vacuum pressure of 3.961 kPa and forward speed of 4.261 km/h was found optimal. A quality feed index of 93% with a precision index of 8.01% was observed from laboratory tests under optimized conditions. Quality feed index and precision index values of 88.8 and 12.75%, respectively, were obtained from field tests under optimized conditions.

Recent Development Strategies for Bismuth-Driven Materials in Sustainable Energy Systems and Environmental Restoration.

Bismuth(Bi)-based materials have gained considerable attention in recent decades for use in a diverse range of sustainable energy and environmental applications due to their low toxicity and eco-friendliness. Bi materials are widely employed in electrochemical energy storage and conversion devices, exhibiting excellent catalytic and non-catalytic performance, as well as CO2 /N2 reduction and water treatment systems. A variety of Bi materials, including its oxides, chalcogenides, oxyhalides, bismuthates, and other composites, have been developed for understanding their physicochemical properties. In this review, a comprehensive overview of the properties of individual Bi material systems and their use in a range of applications is provided. This review highlights the implementation of novel strategies to modify Bi materials based on morphological and facet control, doping/defect inclusion, and composite/heterojunction formation. The factors affecting the development of different classes of Bi materials and how their control differs between individual Bi compounds are also described. In particular, the development process for these material systems, their mass production, and related challenges are considered. Thus, the key components in Bi compounds are compared in terms of their properties, design, and applications. Finally, the future potential and challenges associated with Bi complexes are presented as a pathway for new innovations.

Utilization of DNA and 2D metal oxide interaction for an optical biosensor.

The efficient monitoring and early detection of viruses may provide essential information about diseases. In this work, we have highlighted the interaction between DNA and a two-dimensional (2D) metal oxide for developing biosensors for further detection of viral infections. Spectroscopic measurements have been used to probe the efficient interactions between single-stranded DNA (ssDNA) and the 2D metal oxide and make them ideal candidates for detecting viral infections. We have also used fully atomistic molecular dynamics (MD) simulation to give a microscopic understanding of the experimentally observed ssDNA-metal oxide interaction. The adsorption of ssDNA on the inorganic surface was found to be driven by favourable enthalpy change, and 5'-guanine was identified as the interacting nucleotide base. Additionally, the in silico assessment of the conformational changes of the ssDNA chain during the adsorption process was also performed in a quantitative manner. Finally, we comment on the practical implications of these developments for sensing that could help design advanced systems for preventing virus-related pandemics.

Insights into the rheology of cohesive granular media.

Characterization and prediction of the "flowability" of powders are of paramount importance in many industries. However, our understanding of the flow of powders like cement or flour is sparse compared to the flow of coarse, granular media like sand. The main difficulty arises because of the presence of adhesive forces between the grains, preventing smooth and continuous flows. Several tests are used in industrial contexts to probe and quantify the "flowability" of powders. However, they remain empirical and would benefit from a detailed study of the physics controlling flow dynamics. Here, we attempt to fill the gap by performing intensive discrete numerical simulations of cohesive grains flowing down an inclined plane. We show that, contrary to what is commonly perceived, the cohesive nature of the flow is not entirely controlled by the interparticle adhesion, but that stiffness and inelasticity of the grains also play a significant role. For the same adhesion, stiffer and less dissipative grains yield a less cohesive flow. This observation is rationalized by introducing the concept of a dynamic, "effective" adhesive force, a single parameter, which combines the effects of adhesion, elasticity, and dissipation. Based on this concept, a rheological description of the flow is proposed for the cohesive grains. Our results elucidate the physics controlling the flow of cohesive granular materials, which may help in designing new approaches to characterize the "flowability" of powders.

Assessment of the recycling potential of valuable metals by mapping the elemental composition in discarded light-emitting diodes (LEDs).

Electronic waste (e-waste) is the world's fastest-growing type of waste, with lighting accounting for 9% of the total. Light-emitting diodes (LEDs) are composed of the most concentrated critical elements (Ag and Au) and recovery of these metals could generate economic benefits and reduce the burdens of environmental pollution; nevertheless, the absence of information about their composition currently presents a challenge in recycling these metals with minimal prospects for recovery. This study assessed the distribution and variation of elemental concentrations of 16 different elements in three generations of LEDs (12 different LED units): sub-mounted-device (SMD #10), chip-on-board (COB #1), and positive-intrinsic-negative (PIN #1). The SMD LEDs contained a considerable amount of Au with a median average concentration of 1204 mg/kg (ranging from 323 - 3687 mg/kg), which was similar to that of COB (1550 mg/kg), but higher than that of PIN LED (175 mg/kg). Based on the total threshold limiting concentration (TTLC), the Cu levels (605,823 mg/kg) in the SMD package exceeded the regulatory limits (2500 mg/kg). Concentrations of the hazardous elements Cr (29 mg/kg), Pb (12 mg/kg), Cd (0.1 mg/kg), and As (1 mg/kg) in the LED packages were within the regulatory limits. To recycle precious metals and other technological metals, a well-organized and dedicated optimized assessment of the value of metals is required especially in accordance with the concept of criticality and recyclability. Two factors, i.e., a high resource index (RI) and technology index (TI), suggest the importance of waste to the economy and has a significant potential for recycling with less processing burdens. Present findings indicated that the COB and a few of the studied SMD LEDs (3020, 4014, 5630, and 7020), exhibit high criticality and recyclability. For the RI and TI index, the contribution of metals such as Cu, Fe, Al, and Au were dominant. These findings can serve as a reference for the development of a viable approach for the recycling and recovery of targeted metals from LED e-waste.

Association between ambient air pollutants and meteorological factors with SARS-CoV-2 transmission and mortality in India: an exploratory study.

BACKGROUND: The Coronavirus disease 2019 (COVID-19) pandemic poses a serious public health concern worldwide. Certain regions of the globe were severely affected in terms of prevalence and mortality than other. Although the cause for this pattern is not clearly understood, lessons learned from previous epidemics and emerging evidences suggest the major role of ecological factors like ambient air pollutants (AAP) and meteorological parameters in increased COVID-19 incidence. The present study aimed to understand the impact of these factors on SARS-CoV-2 transmission and their associated mortality in major cities of India. METHODS: This study used secondary AAP, meteorological and COVID-19 data from official websites for the period January-November 2020, which were divided into Pre-lockdown (January-March 2020), Phase I (April to June 2020) and Phase II (July to November 2020) in India. After comprehensive screening, five major cities that includes 48 CPCB monitoring stations collecting daily data of ambient temperature, particulate matter PM2.5 and 10 were analysed. Spearman and Kendall's rank correlation test was performed to understand the association between SARS-CoV-2 transmission and AAP and, meteorological variables. Similarly, case fatality rate (CFR) was determined to compute the correlation between AAP and COVID-19 related morality. RESULTS: The level of air pollutants in major cities were significantly reduced during Phase I compared to Pre-lock down and increased upon Phase II in all the cities. During the Phase II in Delhi, the strong significant positive correlation was observed between the AAP and SARS-CoV-2 transmission. However, in Bengaluru, Hyderabad, Kolkata and Mumbai AAP levels were moderate and no correlation was noticed. The relation between AT and SARS-CoV-2 transmission was inconclusive as both positive and negative correlation observed. In addition, Delhi and Kolkata showed a positive association between long-term exposure to the AAP and COVID-19 CFR. CONCLUSION: Our findings support the hypothesis that the particulate matter upon exceeding the satisfactory level serves as an important cofactor in increasing the risk of SARS-CoV-2 transmission and related mortality. These findings would help public health experts to understand the SARS-CoV-2 transmission against ecological variables in India and provides supporting evidence to healthcare policymakers and government agencies for formulating strategies to combat the COVID-19.

Plausibility of a third wave of COVID-19 in India: A mathematical modelling based analysis.

BACKGROUND & OBJECTIVES: In the context of India's ongoing resurgence of COVID-19 (second wave since mid-February 2021, following the subsiding of the first wave in September 2020), there has been increasing speculation on the possibility of a future third wave of infection, posing a burden on the healthcare system. Using simple mathematical models of the transmission dynamics of SARS-CoV-2, this study examined the conditions under which a serious third wave could occur. METHODS: Using a deterministic, compartmental model of SARS-CoV-2 transmission, four potential mechanisms for a third wave were examined: (i) waning immunity restores previously exposed individuals to a susceptible state, (ii) emergence of a new viral variant that is capable of escaping immunity to previously circulating strains, (iii) emergence of a new viral variant that is more transmissible than the previously circulating strains, and (iv) release of current lockdowns affording fresh opportunities for transmission. RESULTS: Immune-mediated mechanisms (waning immunity, or viral evolution for immune escape) are unlikely to drive a severe third wave if acting on their own, unless such mechanisms lead to a complete loss of protection among those previously exposed. Likewise, a new, more transmissible variant would have to exceed a high threshold (R0>4.5) to cause a third wave on its own. However, plausible mechanisms for a third wave include: (i) a new variant that is more transmissible and at the same time capable of escaping prior immunity, and (ii) lockdowns that are highly effective in limiting transmission and subsequently released. In both cases, any third wave seems unlikely to be as severe as the second wave. Rapid scale-up of vaccination efforts could play an important role in mitigating these and future waves of the disease. INTERPRETATION & CONCLUSIONS: This study demonstrates plausible mechanisms by which a substantial third wave could occur, while also illustrating that it is unlikely for any such resurgence to be as large as the second wave. Model projections are, however, subject to several uncertainties, and it remains important to scale up vaccination coverage to mitigate against any eventuality. Preparedness planning for any potential future wave will benefit by drawing upon the projected numbers based on the present modelling exercise.

The potential impact of preventive therapy against tuberculosis in the WHO South-East Asian Region: a modelling approach.

BACKGROUND: The prevention of tuberculosis (TB) is key for accelerating current, slow declines in TB burden. The 2018 World Health Organization (WHO) guidelines on eligibility for preventive therapy to treat latent TB infection (LTBI) include people living with human immunodeficiency virus (PLHIV), household contacts of TB patients including children, and those with clinical conditions including silicosis, dialysis, transplantation, etc. and other country-specific groups. We aimed to estimate the potential impact of full implementation of these guidelines in the WHO South-East Asian (SEA) Region, which bears the largest burden of TB and LTBI amongst the WHO regions. METHODS: We developed mathematical models of TB transmission dynamics, calibrated individually to each of the 11 countries in the region. We modelled preventive therapy in the absence of other TB interventions. As an alternative comparator, reflecting ongoing developments in TB control in the region, we also simulated improvements in the treatment cascade for active TB, including private sector engagement and intensified case-finding. Relative to both scenarios, for each country in the region, we projected TB cases and deaths averted between 2020 and 2030, by full uptake of preventive therapy, defined as comprehensive coverage amongst eligible populations as per WHO guidelines, and assuming outcomes consistent with clinical trials. We also performed sensitivity analysis to illustrate impact under less-than-optimal conditions. RESULTS: At the regional level, full uptake of preventive therapy amongst identified risk groups would reduce annual incidence rates in 2030 by 8.30% (95% CrI 6.48-10.83) relative to 2015, in the absence of any additional interventions. If implemented against a backdrop of improved TB treatment cascades, preventive therapy would achieve an incremental 6.93 percentage points (95% CrI 5.81-8.51) of reduction in annual incidence rates, compared to 2015. At the regional level, the numbers of individuals with latent TB infection that need to be treated to avert 1 TB case is 64 (95% CrI 55-74). Sensitivity analysis illustrates that results for impact are roughly proportional to 'effective coverage' (the product of actual coverage and effectiveness of the regimen). CONCLUSIONS: Full implementation of WHO guidelines is important for ending TB in the SEA Region. Although future strategies will need to be expanded to the population level, to achieve large declines in TB incidence, the uptake of current tools can offer a valuable step in this direction.

Prudent public health intervention strategies to control the coronavirus disease 2019 transmission in India: A mathematical model-based approach.

Background & objectives: Coronavirus disease 2019 (COVID-19) has raised urgent questions about containment and mitigation, particularly in countries where the virus has not yet established human-to-human transmission. The objectives of this study were to find out if it was possible to prevent, or delay, the local outbreaks of COVID-19 through restrictions on travel from abroad and if the virus has already established in-country transmission, to what extent would its impact be mitigated through quarantine of symptomatic patients? Methods: These questions were addressed in the context of India, using simple mathematical models of infectious disease transmission. While there remained important uncertainties in the natural history of COVID-19, using hypothetical epidemic curves, some key findings were illustrated that appeared insensitive to model assumptions, as well as highlighting critical data gaps. Results: It was assumed that symptomatic quarantine would identify and quarantine 50 per cent of symptomatic individuals within three days of developing symptoms. In an optimistic scenario of the basic reproduction number (R0) being 1.5, and asymptomatic infections lacking any infectiousness, such measures would reduce the cumulative incidence by 62 per cent. In the pessimistic scenario of R0=4, and asymptomatic infections being half as infectious as symptomatic, this projected impact falls to two per cent. Interpretation & conclusions: Port-of-entry-based entry screening of travellers with suggestive clinical features and from COVID-19-affected countries, would achieve modest delays in the introduction of the virus into the community. Acting alone, however, such measures would be insufficient to delay the outbreak by weeks or longer. Once the virus establishes transmission within the community, quarantine of symptomatics may have a meaningful impact on disease burden. Model projections are subject to substantial uncertainty and can be further refined as more is understood about the natural history of infection of this novel virus. As a public health measure, health system and community preparedness would be critical to control any impending spread of COVID-19 in the country.

Strategies for ending tuberculosis in the South-East Asian Region: A modelling approach.

Background & objectives: To support recent political commitments to end tuberculosis (TB) in the World Health Organization South-East Asian Region (SEAR), there is a need to understand by what measures, and with what investment, these goals could be reached. These questions were addressed by using mathematical models of TB transmission by doing the analysis on a country-by-country basis in SEAR. Methods: A dynamical model of TB transmission was developed, in consultation with each of the 11 countries in the SEAR. Three intervention scenarios were examined: (i) strengthening basic TB services (including private sector engagement), (ii) accelerating TB case-finding and notification, and (iii) deployment of a prognostic biomarker test by 2025, to guide mass preventive therapy of latent TB infection. Each scenario was built on the preceding ones, in successive combination. Results: Comprehensive improvements in basic TB services by 2020, in combination with accelerated case-finding to increase TB detection by at least two-fold by 2020, could lead to a reduction in TB incidence rates in SEAR by 67.3 per cent [95% credible intervals (CrI) 65.3-69.8] and TB deaths by 80.9 per cent (95% CrI 77.9-84.7) in 2035, relative to 2015. These interventions alone would require an additional investment of at least US$ 25 billion. However, their combined effect is insufficient to reach the end TB targets of 80 per cent by 2030 and 90 per cent by 2035. Model projections show how additionally, deployment of a biomarker test by 2025 could end TB in the region by 2035. Targeting specific risk groups, such as slum dwellers, could mitigate the coverage needed in the general population, to end TB in the Region. Interpretation & conclusions: While the scale-up of currently available strategies may play an important role in averting TB cases and deaths in the Region, there will ultimately be a need for novel, mass preventive measures, to meet the end TB goals. Achieving these impacts will require a substantial escalation in funding for TB control in the Region.

Counting the lives saved by DOTS in India: a model-based approach.

BACKGROUND: Against the backdrop of renewed efforts to control tuberculosis (TB) worldwide, there is a need for improved methods to estimate the public health impact of TB programmes. Such methods should not only address the improved outcomes amongst those receiving care but should also account for the impact of TB services on reducing transmission. METHODS: Vital registration data in India are not sufficiently reliable for estimates of TB mortality. As an alternative approach, we developed a mathematical model of TB transmission dynamics and mortality, capturing the scale-up of DOTS in India, through the rollout of the Revised National TB Control Programme (RNTCP). We used available data from the literature to calculate TB mortality hazards amongst untreated TB; amongst cases treated under RNTCP; and amongst cases treated under non-RNTCP conditions. Using a Bayesian evidence synthesis framework, we combined these data with current estimates for the TB burden in India to calibrate the transmission model. We simulated the national TB epidemic in the presence and absence of the DOTS programme, measuring lives saved as the difference in TB deaths between these scenarios. RESULTS: From 1997 to 2016, India's RNTCP has saved 7.75 million lives (95% Bayesian credible interval 6.29-8.82 million). We estimate that 42% of this impact was due to the 'indirect' effects of the RNTCP in averting transmission as well as improving treatment outcomes. CONCLUSIONS: When expanding high-quality TB services, a substantial proportion of overall impact derives from preventive, as well as curative, benefits. Mathematical models, together with sufficient data, can be a helpful tool in estimating the true population impact of major disease control programmes.

Micro-scale variability enhances trophic transfer and potentially sustains biodiversity in plankton ecosystems.

We develop moment closure approximations to represent micro-scale spatial variability in the concentrations of nutrients (N), phytoplankton (P) and zooplankton (Z) in an NPZ model, which we apply to examine the impact of different levels of micro-scale variability on both ecosystem dynamics and trophic transfer. Accounting explicitly for both the mean-field and fluctuating components of each prognostic variable in the NPZ model yields different dynamics for the mean-field concentrations, as well as lower phytoplankton biomass and greater zooplankton biomass, compared to the conventional NPZ model without micro-scale variability. The biomass of zooplankton consistently increases with increasing total micro-scale variability, and a minimum threshold of such variability is required for the existence of stable steady state solutions in the NPZ closure model. Compared to the conventional NPZ model, the domain of parameter space over which stable solutions exist is larger than for the NPZ closure model, and this stable domain widens with increasing total variability. The latter result suggests that natural systems with greater micro-scale variability may have the potential to sustain greater biodiversity. We find that with the NPZ closure model: (1) the stability domains increases with micro-scale variability, (2) increase of the level of total micro-scale variability enhances trophic transfer, i.e. increases the biomass of zooplankton, and (3) the coefficient of variation (CVP) of phytoplankton increases with micro-scale variability.

Tuning FRET efficiency as a novel approach for improved detection of naphthalene: application to environmental samples.

Naphthalene has emission in the ultraviolet (UV) region, limiting its trace level determination in biological and environmental samples due to detrimental effect of UV light on the living cell and interference from other substances having emission in the UV region. Fluorescence resonance energy transfer strategy is adopted for determination of traces naphthalene in the visible region. Significant improvement of lowest detection limit of naphthalene has been achieved through tuning of fluorescence resonance energy transfer efficiency. Anthranilic acid pyrene (ANP) conjugate provides lowest detection limit for naphthalene among three probes studied, viz. ANB, aniline- pyrene conjugate (APA) and ANP. ANP efficiently measures naphthalene content in river water. Copyright © 2016 John Wiley & Sons, Ltd.

Interaction of water with a benzimidazole derivative: fluorescence and colorimetric recognition of trace level water involving intra-molecular charge transfer process.

Benzimidazole-derived ICT-based probe, DFPBEN is developed for trace level determination of water. In presence of water, the naked eye color of DFPBEN changes from red to yellow, while it turns to green from red under UV light. Upon addition of water, DFPBEN shows a ratiometric absorbance change in methanol.

Life history traits and exploitation affect the spatial mean-variance relationship in fish abundance.

Fishing is expected to alter the spatial heterogeneity of fishes. As an effective index to quantify spatial heterogeneity, the exponent b in Taylor's power law (V = aMb) measures how spatial variance (V) varies with changes in mean abundance (M) of a population, with larger b indicating higher spatial aggregation potential (i.e., more heterogeneity). Theory predicts b is related with life history traits, but empirical evidence is lacking. Using 50-yr spatiotemporal data from the California Current Ecosystem, we examined fishing and life history effects on Taylor's exponent by comparing spatial distributions of exploited and unexploited fishes living in the same environment. We found that unexploited species with smaller size and generation time exhibit larger b, supporting theoretical prediction. In contrast, this relationship in exploited species is much weaker, as the exponents of large exploited species were higher than unexploited species with similar traits. Our results suggest that fishing may increase spatial aggregation potential of a species, likely through degrading their size/age structure. Results of moving-window cross-correlation analyses on b vs. age structure indices (mean age and age evenness) for some exploited species corroborate our findings. Furthermore, through linking our findings to other fundamental ecological patterns (occupancy-abundance and size-abundance relationships), we provide theoretical arguments for the usefulness of monitoring the exponent b for management purposes. We propose that age/size-truncated species might have lower recovery rate in spatial occupancy, and the spatial variance-mass relationship of a species might be non-linear. Our findings provide theoretical basis explaining why fishery management strategy should be concerned with changes to the age and spatial structure of exploited fishes.

Colorimetric and fluorescence probe for the detection of nano-molar lysine in aqueous medium.

A single crystal X-ray structurally characterized BODIPY based probe, THBPY, derived from 4-hydroxy-5-isopropyl-2 methyl-isophthalaldehyde, detects nano-molar lysine in aqueous medium. In the presence of lysine, THBPY visibly changes its color and fluorescence profile due to the formation of a stable imine bond. A distinctive color change allows for facile discrimination over other amino acids in a wide range of concentrations of lysine. The detection limit for lysine is 0.001 µM by a fluorescence method and 0.01 µM by a colorimetric method. The probe shows good reversibility for multiple uses and cleanly discriminates between lysine and other amino acids. Density functional theoretical studies closely resemble experimental results.

Strategically Modified Rhodamine-Quinoline Conjugate as a CHEF-Assisted FRET Probe for Au(3+): DFT and Living Cell Imaging Studies.

A systematic journey from O-donor through S-donor to N-donor chelator led to the development of a highly selective Au(3+) chemosensor that operates via a CHEF-induced FRET mechanism. This sensing protocol avoids unwanted possible side reactions observed in alkyne-based gold sensors. DFT studies strongly support the experimental facts. The probe RT-2 detects Au(3+) in the presence of the masking agent KI to minimize Hg(2+) interference; however, RQ-2 selectively detects Au(3+) without any interference and shows reversibility in the sensing in the presence of tetrabutylammonium cyanide. The probe efficiently images Au(3+) in living HeLa cells under a fluorescence microscope.

Adsorption studies of chromium (VI) removal from water by lanthanum diethanolamine hybrid material.

In the present research work, lanthanum diethanolamine hybrid material is synthesized by co-precipitation method and used for the removal of Cr(VI) from synthetic dichromate solution and hand pump water sample. The sorption experiments were carried out in batch mode to optimize various influencing parameters such as adsorbent dose, contact time, pH, competitive anions and temperature. The characterization of the material and mechanism of Cr(VI) adsorption on the material was studied by using scanning electron microscope, Fourier transform infrared, X-ray diffraction, Brunauer-Emmett-Teller and thermogravimetric analysis-differential thermal analysis. Adsorption kinetics studies reveal that the adsorption process followed first-order kinetics and intraparticle diffusion model with correlation coefficients (R2) of 0.96 and 0.97, respectively. The adsorption data were best fitted to linearly transformed Langmuir isotherm with correlation coefficient (R2) of 0.997. The maximum removal of Cr(VI) is found to be 99.31% at optimal condition: pH = 5.6 of the solution, adsorbent dose of 8 g L(-1) with initial concentration of 10mgL(-1) of Cr(VI) solution and an equilibrium time of 50 min. The maximum adsorption capacity of the material is 357.1 mg g(-1). Thermodynamic parameters were evaluated to study the effect of temperature on the removal process. The study shows that the adsorption process is feasible and endothermic in nature. The value of E (260.6 kJ mol(-1)) indicates the chemisorption nature of the adsorption process. The material is difficult to be regenerated. The above studies indicate that the hybrid material is capable of removing Cr(VI) from water.

Dynamics of terminal fraying-peeling and hydrogen bonds dictates the sequential vs. cooperative melting pathways of nanoscale DNA and PNA triplexes.

Peptide nucleic acids (PNAs) are charge-neutral synthetic DNA/RNA analogues. In many aspects of biology and biotechnology, the details of DNA and PNA melting reaction coordinates are crucial, and their associative/dissociative details remain inadequately understood. In the current study, we have attempted to gain insights into comparative melting pathways and binding affinity of iso-sequences of an 18-mer PNA-DNA-PNA triplex and the analogous DNA-DNA-DNA triplex, and DNA-DNA and PNA-DNA duplexes. It is intriguing that while the DNA-DNA-DNA triplex melts in two sequential steps, the PNA-DNA-PNA triplex melts in a single step and the mechanistic aspects for this difference are still not clear. We report an all-atom molecular dynamics simulation of both complexes in the temperature range of 300 to 500 K with 20 K intervals. Based on the trajectory analysis, we provide evidence that the association and dissociation are dictated by the differences in fraying-peeling effects from either terminus to the center in a zipper pattern among the PNA-DNA-PNA triplex and DNA-DNA-DNA triplexes. These are shown to be governed by the different characteristics of H-bonding, RMSD, and Free Energy Landscape (FEL) as analyzed by PCA, leading to the DNA-DNA-DNA triplex exhibiting sequential melting, while the PNA-DNA-PNA triplex shows cooperative melting of the whole fragment in a single-step. The PNA-DNA-PNA triplex base pairs are thermodynamically more stable than the DNA-DNA-DNA triplex, with the binding affinity of PNA-TFO to the PNA : DNA duplex being higher than that of DNA-TFO to the DNA : DNA duplex. The investigation of the association/dissociation of PNA-TFO to the PNA-DNA duplex has relevance and importance in the emerging effective applications of oligonucleotide therapy.