A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO-LUMO, MEPs/ESPs and thermodynamic properties.

The density functional theory calculation has been carried out for the analysis of 5-chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded experimental spectra for Raman and IR of 5-chlorouracil have been analyzed all fundamental vibrational modes using the outcome results of DFT at 6-311++G** of Gaussian 09 calculations and the GaussView 5.09. To help the analysis of vibrational modes, GAR2PED program has been used in the calculation of PEDs. The charge transfer properties of 5-chlorouracil have been analyzed using HOMO and LUMO level energy analysis. HOMO and LUMO energy gap study supports the charge transfer possibility in molecule. These have been made to study for reactivity and stability of heterocyclic molecules for the analysis of antiviral drugs against the new corona virus: COVID-19. Here, the smaller energy gap of 5-chlorouracil is more responsible for charge transfer interaction in the heterocyclic drug molecules and a reason of more bioactivity. The electron density mapping within molecular electrostatic potential plot and electrostatic potential plotting within iso-surface plot have been evaluated the charge distribution concept in the molecule as the nucleophilic reactions and electrophilic sites. These computations have been used to produce the molecular charges, structure and thermodynamic functions of biomolecule. This study has been made to all internal modes of chloro group substituent at pyrimidine ring of C5 atom. The splitting of frequencies has arisen in the two species for the normal distribution modes.

Variations in the plasticity of functional traits indicate the differential impacts of abiotic and biotic factors on the structure and growth of trees in tropical dry forest fragments.

Abiotic and biotic factors have considerable impact on the plasticity of plant functional traits, which influences forest structure and productivity; however, their inter-relationships have not been quantified for fragmented tropical dry forest (TDF) ecosystems. We asked the following questions: (1) what are the variations in the plasticity of functional traits due to soil moisture availability in TDF fragments? (2) what are the roles of soil nutrients and forest disturbances in influencing variations in the plasticity of functional traits in the TDF fragments? and (3) how do the variations in the plasticity of functional traits influence the structure and productivity of TDF fragments? Based on linear mixed-effects results, we observed significant variations among tree species for soil moisture content (SMC) under the canopy and selected functional traits across forest fragments. We categorized tree species across fragments by principal component analysis (PCA) and hierarchical clustering on principal components (HCPC) analyses into three functional types, viz., low wood density high deciduous (LWHD), high wood density medium deciduous (HWMD), and high wood density low deciduous (HWLD). Assemblage of functional traits suggested that the LWHD functional type exhibits a drought-avoiding strategy, whereas HWMD and HWLD adopt a drought-tolerant strategy. Our study showed that the variations in functional trait plasticity and the structural attributes of trees in the three functional types exhibit contrasting affinity with SMC, soil nutrients, and disturbances, although the LWHD functional type was comparatively more influenced by soil resources and disturbances compared to HWMD and HWLD along the declining SMC and edge distance gradients. Plasticity in functional traits for the LWHD functional type exhibited greater variations in traits associated with the conservation of water and resources, whereas for HWMD and HWLD, the traits exhibiting greater plasticity were linked with higher productivity and water transport. The cumulative influence of SMC, disturbances, and functional trait variations was also visible in the relative abundance of functional types in large and small sized fragments. Our analysis further revealed the critical differences in the responses of functional trait plasticity of the coexisting tree species in TDF, which suggests that important deciduous endemic species with drought-avoiding strategies might be prone to strategic exclusion under expected rises in anthropogenic disturbances, habitat fragmentation, and resource limitations.

DNRA: A short-circuit in biological N-cycling to conserve nitrogen in terrestrial ecosystems.

This paper reviews dissimilatory nitrate reduction to ammonium (DNRA) in soils - a newly appreciated pathway of nitrogen (N) cycling in the terrestrial ecosystems. The reduction of NO3- occurs in two steps; in the first step, NO3- is reduced to NO2-; and in the second, unlike denitrification, NO2- is reduced to NH4+ without intermediates. There are two sets of NO3-/NO2- reductase enzymes, i.e., Nap/Nrf and Nar/Nir; the former occurs on the periplasmic-membrane and energy conservation is respiratory via electron-transport-chain, whereas the latter is cytoplasmic and energy conservation is both respiratory and fermentative (Nir, substrate-phosphorylation). Since, Nir catalyzes both assimilatory- and dissimilatory-nitrate reduction, the nrfA gene, which transcribes the NrfA protein, is treated as a molecular-marker of DNRA; and a high nrfA/nosZ (N2O-reductase) ratio favours DNRA. Recently, several crystal structures of NrfA have been presumed to producee N2O as a byproduct of DNRA via the NO (nitric-oxide) pathway. Meta-analyses of about 200 publications have revealed that DNRA is regulated by oxidation state of soils and sediments, carbon (C)/N and NO2-/NO3- ratio, and concentrations of ferrous iron (Fe2+) and sulfide (S2-). Under low-redox conditions, a high C/NO3- ratio selects for DNRA while a low ratio selects for denitrification. When the proportion of both C and NO3- are equal, the NO2-/NO3- ratio modulates partitioning of NO3-, and a high NO2-/NO3- ratio favours DNRA. A high S2-/NO3- ratio also promotes DNRA in coastal-ecosystems and saline sediments. Soil pH, temperature, and fine soil particles are other factors known to influence DNRA. Since, DNRA reduces NO3- to NH4+, it is essential for protecting NO3- from leaching and gaseous (N2O) losses and enriches soils with readily available NH4+-N to primary producers and heterotrophic microorganisms. Therefore, DNRA may be treated as a tool to reduce ground-water NO3- pollution, enhance soil health and improve environmental quality.

Invasive alien plant species: Their impact on environment, ecosystem services and human health.

Ecological perturbations caused by biotic invasion have been identified as a growing threat to global sustainability. Invasive alien plants species (IAPS) are considered to be one of the major drivers of biodiversity loss and thereby altering the ecosystem services and socio-economic conditions through different mechanisms. Although the ecological impacts of IAPS are well documented, there is a dearth of studies regarding their economic quantification, livelihood considerations, biotechnological prospects (phytoremediation, bioenergy, phyto-synthesis of nanoparticles, biomedical, industrial applications etc.) and human health risk assessments of IAPS. In this context, the current panoramic review aimed to investigate the environmental, socio-ecological and health risks posed by IAPS as well as the compounded impact of IAPS with habitat fragmentation, climate and land use changes. To this end, the need of an integrated trans-disciplinary research is emphasized for the sustainable management of IAPS. The management prospects can be further strengthened through their linkage with geo-spatial technologies (remote sensing and GIS) by mapping and monitoring the IAPS spread. Further, the horizon of IAPS management is expanded to ecological indicator perspectives of IAPS, biosecurity, and risk assessment protocols with critical discussion. Moreover, positive as well as negative implications of the IAPS on environment, health, ecosystem services and socio-economy (livelihood) are listed so that a judicious policy framework could be developed for the IAPS management in order to mitigate the human health implications.

Thermodynamic functions with other properties and vibrational spectra of pyrimidine ring of uracil for RNA and bio-molecule 5-aminouracil.

Vibrational spectra (Infra Red and Raman) of uracil and 5-aminouracil have been recorded as well as reproduced in solid phase for the pyrimidinal region (200-2000 cm-1) and the internal modes were analyzed especially for pyrimidine ring of bio-molecules theoretically by using the density functional theory (DFT) calculations on the different basis sets for Restricted Hartree-Fock (RHF) by employing the Gaussian-03 program. These quantum chemical calculations have been employed to yield the Mulliken atomic charges, atomic polarizability tensor (APT) charges and thermodynamic functional properties of these bio-molecules. These DFT calculations have been computed for the some important internal ring modes especially to pyrimidine ring of uracil with a substituent amino-group (NH2) at site of C5 atom on pyrimidine ring.

Oral dirofilariasis.

Dirofilaria is parasitic nematodes of domestic and wild animals that can infect humans accidentally via vectors. Its occurrence in the oral cavity is extremely rare. The most frequent presentation of human dirofilariasis is a single submucosal nodule without signs of inflammation. We hereby, report a case of human dirofilariasis affecting the buccal mucosa in a 32-year-old farmer caused by D. repens.

FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine).

FT-IR (400-4000 cm(-1)) and Raman spectra (200-4000 cm(-1)) of uracil and 5-methyluracil (thymine) have been recorded and analyzed. The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Using the Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional and Becke's three-parameter hybrid method (B3LYP), the ab initio and DFT calculations were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-methyluracil (thymine) by employing Gaussian-03 program. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. In quantum chemical calculations, most of the B3LYP/6-311++G(∗∗) vibrational frequencies are in excellent agreement with the available experimental assignments and helped to propose in the reassignments of some missing frequencies in experimental study. Assuming under the Cs point group for both molecules, the distribution of normal mode of vibrations between the two species as planar (a') and non-planar (a″) for all 39 normal vibrational modes of 5-methyluracil are given by 26a'+13a″, of which 30 modes (21a'+9a″) correspond to the uracil moiety and 9 modes (5a'+4a″) to the CH3 group. Consistent assignments have been made for the internal modes of CH3 group, especially for the anti-symmetric CH3 stretching and bending modes. A possible explanation could be the planarity of pyrimidine ring and non-planarity at carbon site of methyl group which might cause the splitting of frequencies including three components due to the substitution of CH3 group at the site of C5 atom on pyrimidine ring of uracil. The three non-equivalent CH bonds of CH3 group are distinctly separated from the CH/NH ring stretching frequencies. Kekule ring stretching mode is found to be comparatively higher frequency magnitude than the mode of uracil due to the involvement of hydrogen bonding of methyl group. But, the ring breathing is found to be lower frequency magnitude compared to those for uracil which could be due to mass effect of the CH3 group in place of the hydrogen atom at the site of C5 atom on pyrimidine ring of uracil.

IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-aminouracil.

Infrared (IR) and Raman spectra of uracil and 5-aminouracil have been recorded and analyzed between the region 200-4000 cm(-1). The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Using the Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional and Becke's three-parameter hybrid method (B3LYP), the ab initio and DFT calculations were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-aminouracil by employing Gaussian-03 program. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. In quantum chemical calculations, the most of B3LYP/6-311++G** vibrational frequencies are in the excellent agreement with available experimental assignments and helped in the reassignments of some fundamental vibrational modes. On the basis of calculated results, the assignments of some missing frequencies in the experimental study are proposed. Assuming under the Cs point group for both molecules, the distribution of normal mode of vibrations between the two species as planar (a') and non-planar (a″) are given by 25a'+11a″, of which 30 modes (21a'+9a″) correspond to the uracil moiety and 6 modes (4a'+2a″) to the NH2 group. Kekule ring stretching mode is found to be comparatively higher frequency magnitude than the mode of uracil due to the involvement of hydrogen bonding of amino group. But, the ring breathing is found to be lower frequency magnitude compared to those for uracil which could be due to mass effect of the NH2 group in place of the hydrogen atom. All other bands have also been assigned different fundamentals/overtones/combinations.

FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; X=F, Cl, Br, I).

Raman (200-4000 cm(-1)) and FT-IR (400-4000 cm(-1)) spectra of uracil and 5-halogenated uracils (5-X-uracils; X=F, Cl, Br, I) have been recorded and analyzed in the range 200-4000 cm(-1). The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Ab initio and DFT calculations [using Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional and Becke's three-parameter hybrid method (B3LYP)] were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-halogenated uracils by employing Gaussian-03 program. Gauss View software was used to make the vibrational analysis. Raman and IR spectra have been computed theoretically for the uracil and 5-halogenated molecules. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. Quantum chemical calculations helped in the reassignments of some fundamental vibrational modes. Most of the B3LYP/6-311++G(**) vibrational frequencies are in excellent agreement with available experimental assignments. The ring breathing and kekule stretching modes are found to lower magnitudes compared to those for uracil which could be due to mass effect of halogen atom in place of the hydrogen atom. The C-X (X=F, Cl, Br, I) stretching frequency is distinctly separated from the CH/NH ring stretching frequencies on the pyrimidine ring. All other bands have also been assigned different fundamentals/overtones/combinations.

Biomass estimation of dry tropical woody species at juvenile stage.

Accurate characterization of biomass in different forest components is important to estimate their contribution to total carbon stock. Due to lack of allometric equations for biomass estimation of woody species at juvenile stage, the carbon stored in this forest component is ignored. We harvested 47 woody species at juvenile stage in a dry tropical forest and developed regression models for the estimation of above-ground biomass (AGB). The models including wood-specific gravity (ρ) exhibited higher R(2) than those without ρ. The model consisting of ρ, stem diameter (D), and height (H) not only exhibited the highest R(2) value but also had the lowest standard error of estimate. We suggest that ρ-based regression model is a viable option for nondestructive estimation of biomass of forest trees at juvenile stage.

FTIR and Raman spectra and fundamental frequencies of 5-halosubstituted uracils: 5-X-uracil (X=F, Cl, Br and I).

FTIR and Raman spectra of 5-halosubstituted uracils (5-X-uracil; X=F, Cl, Br and I) were recorded in the region 200-4000cm(-1). Assuming under the C(s) point group, the distribution of normal mode of vibrations between the two species as planar (a') and non-planar (a″) are given by 21a'+9a″, of which also correspond to the 30 modes of uracil moiety and the electro negativity of halogen group substitution causes some where mixing/shifting in their modes with other modes. The ring breathing and kekule stretching modes are observed in lower magnitudes compared to those of uracil which could be due to mass effect of halogen atom in place of the hydrogen atom. The C-X (X=F, Cl, Br and I) stretching frequency is distinctly separated from the CH/NH ring stretching frequencies on the pyrimidine ring. All other bands have also been assigned different fundamentals/overtones/combinations.

Plant functional traits with particular reference to tropical deciduous forests: a review.

Functional traits (FTs) integrate the ecological and evolutionary history of a species, and can potentially be used to predict its response as well as its influence on ecosystem functioning. Study of inter-specific variation in the FTs of plants aids in classifying species into plant functional types (PFTs) and provides insights into fundamental patterns and trade-offs in plant form and functioning and the effect of changing species composition on ecosystem functions. Specifically, this paper focuses on those FTs that make a species successful in the dry tropical environment. Following a brief overview, we discuss plant FTs that may be particularly relevant to tropical deciduous forests (TDFs). We consider the traits under the following categories: leaf traits, stem and root traits, reproductive traits, and traits particularly relevant to water availability. We compile quantitative information on functional traits of dry tropical forest species. We also discuss trait-based grouping of plants into PFTs. We recognize that there is incomplete knowledge about many FTs and their effects on TDFs and point out the need for further research on PFTs of TDF species, which can enable prediction of the dynamics of these forests in the face of disturbance and global climate change. Correlations between structural and ecophysiological traits and ecosystem functioning should also be established which could make it possible to generate predictions of changes in ecosystem services from changes in functional composition.

Impact of post-mining subsidence on nitrogen transformation in southern tropical dry deciduous forest, India.

The goal of our research was to assess the impact of post-mining land subsidence, caused due to underground coal mining operations, on fine root biomass and root tips count; plant available nutrient status, microbial biomass N (MBN) and N-mineralization rates of a Southern tropical dry deciduous forest of Singareni Coalfields of India. The changes were quantified in all the three (rainy, winter and summer) seasons, in slope and depression microsites of the subsided land and an adjacent undamaged forest microsite. Physico-chemical characteristics were found to be altered after subsidence, showing a positive impact of subsidence on soil moisture, bulk density, water holding capacity, organic carbon content, total N and total P. The increase in all the parameters was found in depression microsites, while in slope microsites, the values were lower. Fine root biomass and root tips count increased in the subsided depression microsites, as demonstrated by increases of 62% and 45%, respectively. Soil nitrate-N and phosphate-P concentrations were also found to be higher in depression microsite, showing an increase of 35.68% and 24.74%, respectively. Depression microsite has also shown the higher MBN value with an increase over control. Net nitrification, net N-mineralization and MBN were increased in depression microsite by 29.77%, 25.72% and 34%, respectively. There was a positive relation of microbial N with organic C, fine root biomass and root tips.

FTIR and raman spectra compared with ab initio calculated frequency modes for 5-aminouracil.

Infrared (IR) and Raman spectra of 5-aminouracil were recorded in the region 200-4,000 cm(-1). Assuming under the C(s) point group that the distribution of the normal mode of vibrations between the two species are planar (a') and non-planar (a''), given by 25a' + 11a'' of which 30 modes (21a' + 9a'') correspond to the uracil moiety and six modes (4a' + 2a'') correspond to the NH(2) group, with a comparison of theoretically ab initio calculated frequencies, the results are in reasonably good agreement with the experimental IR and Raman spectra. Consistent assignments have been made for the internal modes of the NH(2) group, especially for the anti-symmetric NH(2) stretching and bending modes. The non-equivalence of the two NH bonds of the NH(2) group suggests a difference in the strength of the two hydrogen bonds on the pyrimidine ring. Symmetry and anti-symmetry NH stretching modes of the NH(2) group show the invalidity of the empirical relationship. These two NH(2) stretching frequencies are distinctly separated from the CH/NH ring stretching frequencies. A strong and sharp IR band that acts at 3,380 cm(-1) could be identified as the anti-symmetric NH(2) mode whereas the band at 3,290 cm(-1) smaller density could be identified as the symmetric NH(2) stretching mode.

Comparison of community composition and species diversity of understorey and overstorey tree species in a dry tropical forest of northern India.

The study focuses on understorey-overstorey plant community dynamics in a dry tropical forest to facilitate appropriate management decisions. We compare community composition and species diversity of the understorey vegetation among five dry tropical forest sites in northern India. A total of 1500 quadrats distributed over 15 one-ha permanent plots in five sites differing in the degree of disturbance, were used to enumerate the understorey tree species and the results were compared with overstorey tree layer. The non-metric multidimensional scaling (NMS) ordination revealed that human disturbance intensity, as well as the overall disturbance regimes, and soil water holding capacity controlled the organisation of dry tropical forest understorey composition through effects on soil organic matter. The alpha-diversity and its components decreased with increasing human disturbance intensity, reflecting utilisation pressure and decreased soil fertility, as also revealed by the analysis of overstorey tree layer. There was a significant positive relationship between overstorey and understorey diversity. Results suggest that in the future, the existing understorey tree communities may replace the current dry tropical forest communities under prevailing environmental conditions. The study also asserts that the rate of species accumulation will be greater in more disturbed sites as well as at small spatial scale within each disturbance level.

Contrasting pattern of methanotrophs in dry tropical forest soils: effect of soil nitrogen, carbon and moisture.

Population dynamics of methane-oxidizing bacteria (MOB) was measured for 2 consecutive years for four forest and one savanna sites in seasonally dry tropical regions of India. The soils were nutrient-poor and well drained. These sites differed in vegetational cover and physico-chemical features of soils. There were significant differences in MOB population size during the 2 years (mean 0.40 and 0.48 x 10(5) cells g(-1) dry soil), and at different sites (mean 0.38-0.59 x 10(5) cells g(-1) dry soil). The mean population size of MOB was higher (P<0.05) in dry seasons than in the rainy season at all the sites. There was a significant season and site interaction, indicating that the effect of different seasons differed across the sites. There was a positive relation between soil moisture and MOB population size during summer (the driest period) and a negative relation during the rest of the year. The number of MOB was consistently higher for the Kotwa hill base site than rest of the sites having higher soil organic C and total N. The results suggested that in seasonally dry tropical forests the moisture, C and N status of the soil regulates the population size of MOB (methanotrophs) in the long term.

Dynamics of viable nitrifier community, N-mineralization and nitrification in seasonally dry tropical forests and savanna.

The study was conducted in Vindhyan region, to assess the N-mineralization, nitrification and size of viable community of ammonium- and nitrite-oxidizing bacteria as affected by different sites and seasons. Six different ecosystems (four forests and two savannas), which differ in terms of topography, vegetation and moisture status, were selected for the present study. The soils of the study sites differ significantly in its physico-chemical properties. The savanna site had significantly higher pH (7.2), bulk density (1.37 g cm(-3)) and silt content (67.80%) but lower water holding capacity (1.37%), total-C (16,356 microg g(-1) dry soil), N (1090 microg g(-1) dry soil) and P (213 microg g(-1) dry soil) than forest sites. The soil moisture content, N-mineralization, nitrification rates and numbers of ammonium- and nitrite-oxidizing bacteria were highest in the wet season and lowest in dry season, while the size of mineral-N (NH4(+)-N and NO3(-)-N) showed a reverse trend at the sites. The N-mineralization, nitrification and nitrifier population size differ significantly across the site and season. The numbers of free-living cells of ammonium- and nitrite-oxidizing bacteria were significantly related to each other and to N-mineralization, nitrification, soil moisture and mineral-N components. The N-mineralization, nitrification and the viable number of nitrifying cells were consistently higher for forest soils compared to savanna sites. It was concluded that soil microbial process (N-mineralization and nitrification) and nitrifier population size were dependent on site topography, vegetation cover and soil moisture status.

Cyanobacteria in Antarctica: ecology, physiology and cold adaptation.

Cyanobacterial species composition of fresh water and terrestrial ecosystems and chemical environment of water in Schirmacher Oasis in Continental Antarctica was investigated. Over 35 species of cyanobacteria were recorded. Diazotrophic species both heterocystous and unicellular contributed more than half to the count except in lake ecosystem. The species composition varied among the fresh water as well as terrestrial ecosystems. The physico-chemical analyses of water revealed its poor nurient content which might have supported the growth of diazotrophic cyanobacteria in an Antarctic environment. Among the cyanobacteria Oscillatoria, Phormidium and Nostoc commune were the dominant flora in most of the habitats. The physiological characteristics of isolated cyanobacteria strains indicated that N2-fixation, nitrate uptake, nitrate-reduction, ammonium-uptake, GS-transferase activity and photosynthesis was unaffected at low temperature (5 degrees C) which indicated low temperature adaptation for Antarctic cyanobacteria. This phenomenon was not evident in different strains of tropical origin. The temperature optima for N2-fixation for the different Antarctic cyanobacterial strains was in the range of 15-25 degrees C, nearly 10 degrees C lower than their respective reference strains of tropical origin. Similar results were obtained for cyanobacteria-moss association. The low endergonic activation energy exhibited by the above metabolic activities supported the view that cyanobacteria were adapted to Antarctic ecosystem.

Medical ethnobotany of the tribals of Sonaghati of Sonbhadra district, Uttar Pradesh, India.

The present ethnobotanical exploration study presents the folk medicinal uses of certain plants by tribes of the Sonbhadra district in the Uttar Pradesh state of India. One hundred and twenty five plants from 57 families, which are therapeutically used against different diseases, such as cough, cold, dysentery, diarrhoea, ulcers, diabetes, male and female weakness, snake-bite and skin disorders are covered in this report. Part of the plant used, dosage and the mode of drug administration in different ailments are described.