Effect of 'Procumbenase' a serine protease from Tridax procumbens aqueous extract on wound healing: A scar free healing of full thickness wounds.

Wound healing involves several cellular and molecular pathways. Tridax procumbens activates genetic pathways with antibacterial, antioxidant, anticancer, and anti-inflammatory properties, aiding wound healing. This study purified Procumbenase, a serine protease from T. procumbens extract, using gel filtration (Sephadex G-75) and ion exchange (CM-Sephadex C-50) chromatography. Characterization involved analyses of protease activity, RP-HPLC, SDS-PAGE, gelatin zymogram, PAS staining, mass spectrometry, and circular dichroism. Optimal pH and temperature were determined. Protease type was identified using inhibitors. Wound-healing potential was evaluated through tensile strength, wound models, hydroxyproline estimation, and NIH 3T3 cell scratch analysis. In incision wound rat models, Procumbenase increased tensile strength on day 14 more than saline and Povidone­iodine. It increased wound contraction by 89 % after 10 days in excision wound models, attaining full contraction by day 15 and closure by day 21. Scarless wound healing was enhanced by 18 days of epithelialization against 22 and 21 days for saline and povidone­iodine. Procumbenase increased hydroxyproline concentration 2.53-fold (59.93 ±â€¯2.89 mg/g) compared to saline (23.67 ±â€¯1.86 mg/g). In NIH 3 T3 cell scratch assay, Procumbenase increased migration by 60.93 % (50 µg) and 60.57 % (150 µg) after 48 h. Thus, Procumbenase is the primary bioactive molecule in T. procumbens, demonstrates scar-free wound healing properties.

Diversifying in the mountains: spatiotemporal diversification of frogs in the Western Ghats biodiversity hotspot.

Mountain ranges are hotspots of biodiversity. However, the mechanisms that generate biodiversity patterns in different mountainous regions and taxa are not apparent. The Western Ghats (WG) escarpment in India is a globally recognized biodiversity hotspot with high species richness and endemism. Most studies have either invoked paleoclimatic conditions or climatic stability in the southern WG refugium to explain this high diversity and endemism. However, the factors driving macroevolutionary change remain unexplored for most taxa. Here, we generated the most comprehensive dated phylogeny to date for ranoid frogs in the WG and tested the role of paleoclimatic events or climatic stability in influencing frog diversification. We found that the diversity of different ranoid frog clades in the WG either accumulated at a constant rate through time or underwent a decrease in speciation rates around 3-2.5 Ma during the Pleistocene glaciation cycles. We also find no significant difference in diversification rate estimates across elevational gradients and the three broad biogeographic zones in the WG (northern, central, and southern WG). However, time-for-speciation explained regional species richness within clades, wherein older lineages have more extant species diversity. Overall, we find that global paleoclimatic events have had little impact on WG frog diversification throughout most of its early history until the Quaternary and that the WG may have been climatically stable allowing lineages to accumulate and persist over evolutionary time.

Kinetics of the Reactions of Chlorinated Very Short-Lived Substances (VSLSs) with Chlorine Atoms.

Chlorinated very short-lived substances (VSLSs), which are not controlled by the Montreal Protocol, are of current concern with regard to recovery of stratospheric ozone. Further study is needed on the temperature dependences of chlorinated VSLSs relevant to atmospheric conditions. Here, the kinetics of chlorinated VSLSs, such as chloroform (CHCl3), dichloromethane (CH2Cl2), dichloroethane (CH2ClCH2Cl), and trichloroethene (C2HCl3) reacting with chlorine atoms, were investigated between 180 and 400 K, expanding the range of temperatures relative to previous studies. RRKM/Master Equation and Canonical Variational Transition State Theory were utilized to calculate the rate coefficients using the MultiWell suite of programs. CCSD(T), QCISD(T), and M062X with aug-cc-pV(T+d)Z levels of theory were used to calculate the kinetic parameters. Arrhenius equations obtained from fits to the calculated rate coefficients are k1 = (2.66 ± 0.7) × 10-12 exp [(-927 ± 131)/T] cm3 molecule-1 s-1, k2 = (8.99 ± 0.3) × 10-12 exp [(-957 ± 19)/T] cm3 molecule-1 s-1, k3 = (1.51 ± 0.16) × 10-11 exp [(-714 ± 54)/T] cm3 molecule-1 s-1, and k4 = (9.17 ± 1.8) × 10-12 exp [(612 ± 101)/T] cm3 molecule-1 s-1 for the reactions of CHCl3, CH2Cl2, CH2ClCH2Cl, and C2HCl3 with Cl atoms, respectively. The rate coefficients for the reactions of chlorinated VSLSs with Cl atoms from this study are compared with the most recent recommended values from the NASA/JPL and IUPAC evaluations and with literature values. The reactivity trends of the reactions are discussed.

Assessment of submicron aerosol liquid water content and mass-based growth factors in South Asian outflow over the Indian Ocean.

Aerosol-bound water, a ubiquitous and abundant component of atmospheric aerosols, has an impact on regional climate, visibility, human health, the hydrological cycle, and atmospheric chemistry. Yet, the intricate relationship between aerosol liquid water (ALWC) and chemical composition and relative humidity (RH) was not well understood. The present study explores ALWC derived from the ISORROPIA II model using real-time, high-resolution data of non-refractory submicron chemical species and meteorological parameters (temperature and RH) collected over the Indian Ocean as part of the ICARB (Integrated Campaign for Aerosols, Gases, and Radiation Budget)-2018 experiment. Results show that ALWC values over the South Eastern Arabian Sea (SEAS) were found to be higher by 4-6 times than those observed over the Equatorial Indian Ocean (EIO) due to a large decrease in aerosol loading from SEAS to EIO. ALWC peaked in the early morning hours (4:00-7:00), with greater values during the nighttime and lower values during the daytime across SEAS, which is comparable with RH variation. While the ratio of organics-to-SO42- mass fraction linearly decreased with increasing mass-based growth factors (MGFs) over EIO, such a scenario was not observed over SEAS. The latitudinal gradient of mass fraction of ALWC had shown a decrease towards EIO, consistent with organic fraction. The extinction coefficient of the dry mass of submicron particles is noticeably increased by 40 % by ALWC over SEAS and EIO. Moreover, ALWC could enhance the aerosol negative forcing by an average of 66 % (64 %) over SEAS (EIO) at the top of the atmosphere during the cruise period. These inferences imply that ALWC is the key factor in assessing the role of aerosols on atmospheric radiative forcing. Overall, the present study highlights the serious need to consider the ALWC in climate forcing simulations, particularly in moist tropical environments where their effect can be significant.

Porous chitosan-infused graphitic carbon nitride nanosheets for potential microbicidal and photo-catalytic efficacies.

Supply of safe drinking water is a high-risk challenge faced internationally. Hybrid technologies involving nanomaterials can offer possible solutions to this research involving natural biopolymers. Porous chitosan with a high specific surface area has promising properties but its use as a membrane component in water purification is still rarely reported. Graphitic carbon nitride (g-C3N4) is a carbon nitride allotrope with a graphene-like layered structure that gifts unfamiliar physicochemical properties due to the presence of s-triazine fragments. It is a metal-free semiconductor with a band gap of ∼2.7 eV to ∼3.7 eV; which shows better visible light-activated photocatalyst properties. This work aims at synthesizing graphitic carbon nitride-biopolymer composite and exploring its properties in the field of wastewater treatment. The samples were synthesized via a soft chemical process with urea, as the source material. The flake-like morphology is displayed in the microstructural SEM image. The composition of the material was analyzed using EDS. Thermogram shows that the material is stable up to 500 °C and also confirms the formation of graphitic carbon nitride. In XRD spectra the intensity reduction shows the chitosan inclusion at the nitride site. The band gap of the prepared material was identified to be 2.3, 2.4 eV. The structural properties were analyzed using Fourier Transform Infrared Spectrometer and Raman spectroscopy. FTIR spectra and Raman spectra indicate the stretching vibration modes of CN and CN heterocycles and chitosan inclusion in the carbon nitride network. The photocatalytic activity was done in sunlight and a UV lamp with different dyes for doped and undoped g-C3N4. The doped (Porous/Non-porous chitosan) g-C3N4 showed faster dye degradation in sunlight compared to UV light. A biomolecular interaction study was done using Bovine serum albumin. It shows the material interaction with the BSA protein. The anti-microbial activity was performed on the Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli by disk diffusion method, the chitosan doped g-C3N4 showed good inhibitions against bacterial growth. The current work reveals the impact of nanoscale chitosan nanostructures doped on the optical, microstructural, catalytic, and antimicrobial properties of g-C3N4 nanosheets. This work provides new research options for nanocomposite-based photocatalytic nanomaterial g-C3N4 so that the quality of contaminated water could be improved.

Capparis zeylanica L. conjugated TiO2 nanoparticles as bio-enhancers for antimicrobial and chronic wound repair.

Chronic, non-healable wounds have been a threat throughout history and have consumed centuries of traditional and modern research. In wound repair, a growing variety of novel treatments have been developed. At various stages of wound healing, nanostructure systems are employed. The drug may be synthesized at the nanoscale to act as a "provider," or nanomaterial could be employed as biomedical devices. Capparis zeylanica was used to synthesize Titanium dioxide nanoparticles (TiO2NPs) under ambient temperature. The UV-Vis spectrophotometer was used to confirm the illumination of fabricated TiO2NPs tuned to a size of 352 nm TiO2NPs have been revealed to be spherical and linked to one another using scanning electron microscopy. Biologically active functionality molecules involved in green synthesized TiO2NPs were indicated by Fourier transform infrared spectroscopy peaks. The TiO2NPs are amorphous, according to X-ray diffraction spectra. Skin diseases causing pathogens were studied for anti-microbial activity using the agar well diffusion method, and the results indicated significant anti-microbial properties. Furthermore, the wound healing ability of fabricated TiO2NPs was investigated in an excision wound model in Swiss albino mice. Finally, our findings revealed that TiO2NPs had provided a unique therapeutic approach for wound healing and in the planning of therapies.

Assessment of spatial-temporal changes in water bodies and its influencing factors using remote sensing and GIS - a model study in the southeast coast of India.

Concerns have been raised about the threat of ecological imbalance due to the loss of water bodies in densely populated areas. The present study explored the changes in water bodies in terms of area, number, and size in northern districts of Tamil Nadu, India, between 1978 and 2018 using satellite data, geographic information system, spatial analysis, ground truth verification, and field validation. The analysis indicated that the water bodies' area has reduced by 3027 ha and 4363 ha in the Kancheepuram and Tiruvallur Districts, respectively. Almost 179 water bodies have entirely disappeared, and 628 water bodies have been partly converted for other purposes. Of the disappeared water bodies, small, medium, and large water bodies account for 53, 93, and 33, respectively. The main reason for the changes in water bodies was the conversion to agriculture and buildings. Overall, the water bodies' area and number have been reduced by 9% and 12%, respectively, while the population has grown by 37%. The water bodies lost due to anthropogenic activities demand the scientific inventory of water bodies and integrated water resources management at a state or national level with strict monitoring regulations to protect them.

TiO2 nanoparticles derived from egg shell waste: Eco synthesis, characterization, biological and photocatalytic applications.

Biosynthesis of metal oxide nanoparticles has attracted much attention in recent years owing to the increasing impact for improving hygienic substances, cost effective approaches, environment friendly solvents and reusable resources. The present study has shown the eco synthesis of TiO2 nanoparticles using the aqueous extract of egg shell waste. UV, XRD, FT-IR, and FE-SEM with EDX methods were implied for TiO2 nanoparticles. The agar well approach was used to investigate the antimicrobial properties of biosynthesized nanoparticles against pathogenic organisms. The cytotoxicity analysis was investigated by MTT assay method and photocatalytic activity was studied using methylene blue, methyl orange and Congo red dye. X-ray diffraction studies showed that the presence of tetragonal structure. The crystallite size of synthesized TiO2 nanoparticles is 27.3 nm. FE-SEM analysis indicates that the average grain size of the prepared sample was found to be in the range of 30-40 nm. Eco synthesis of TiO2 nanoparticles displayed amazing antimicrobial efficacies against human pathogenic organisms and obtained excellent cytotoxicity investigation was performed against Osteosarcoma cell lines (MG-63). Further it was also found that the expression of impressive catalytic efficiency, 91.1 percent decreased in 60 min for methylene blue. From the results, we found that eco synthesized TiO2 nanoparticles has promising utility in multidisciplinary like antimicrobial, anticancer and photocatalytic applications.

Anti-dengue Potential of Mangiferin: Intricate Network of Dengue to Human Genes.

Dengue fever has become one of the deadliest infectious diseases and requires the development of effective antiviral therapies. It is caused by members of the Flaviviridae family, which also cause various infections in humans, including dengue fever, tick-borne encephalitis, West Nile fever, and yellow fever. In addition, since 2019, dengue-endemic regions have been grappling with the public health and socio-economic impact of the ongoing coronavirus disease 19. Co-infections of coronavirus and dengue fever cause serious health complications for people who also have difficulty managing them. To identify the potentials of mangiferin, a molecular docking with various dengue virus proteins was performed. In addition, to understand the gene interactions between human and dengue genes, Cytoscape was used in this research. The Kyoto Encyclopedia of Genes and Genomes software was used to find the paths of Flaviviridae. The Kyoto Encyclopedia of Genes and Genomes and the Reactome Pathway Library were used to understand the biochemical processes involved. The present results show that mangiferin shows efficient docking scores and that it has good binding affinities with all docked proteins. The exact biological functions of type I interferon, such as interferon-α and interferon-ß, were also shown in detail through the enrichment analysis of the signaling pathway. According to the docking results, it was concluded that mangiferin could be an effective drug against the complications of dengue virus 1, dengue virus 3, and non-structural protein 5. In addition, computational biological studies lead to the discovery of a new antiviral bioactive molecule and also to a deeper understanding of viral replication in the human body. Ultimately, the current research will be an important resource for those looking to use mangiferin as an anti-dengue drug. Supplementary Information: The online version contains supplementary material available at 10.1007/s43450-022-00258-6.

Raman and X-ray photoelectron spectroscopic investigation of solution processed Alq3/ZnO hybrid thin films.

In this study, we characterize the solution processed tris-(8-hydroxyquinoline)aluminum(Alq3)/ZnO hybrid thin films using Raman and X-ray photoelectron spectroscopic (XPS) techniques. Raman studies reveal the sol-gel derived spin-coated ZnO thin film has hexagonal wurtzite structure. The incorporation of Alq3 molecules in the hybrid film results in the formation of bonding onto the surface of highly crystalline ZnO nanoparticles. The XPS confirms the incorporation of Alq3 in the hybrid thin films and corroborates that the Alq3 molecules may be adsorbed onto the surface of ZnO nanoparticles (chemisorption), showing the existence of chemical interaction between Alq3 and ZnO in the hybrid films. These studies support that the chemisorbed Alq3 molecules onto the ZnO nanoparticles may facilitate the charge transfer (non-radiative) between Alq3 and ZnO in the hybrid thin films which will be useful to enhance the optical and electrical properties for the optoelectronic device applications.

King or royal family? Testing for species boundaries in the King Cobra, Ophiophagus hannah (Cantor, 1836), using morphology and multilocus DNA analyses.

In widespread species, the diverse ecological conditions in which the populations occur, and the presence of many potential geographical barriers through their range are expected to have created ample opportunities for the evolution of distinct, often cryptic lineages. In this work, we tested for species boundaries in one such widespread species, the king cobra, Ophiophagus hannah (Cantor, 1836), a largely tropical elapid snake distributed across the Oriental realm. Based on extensive geographical sampling across most of the range of the species, we initially tested for candidate species (CS) using Maximum-Likelihood analysis of mitochondrial genes. We then tested the resulting CS using both morphological data and sequences of three single-copy nuclear genes. We used snapclust to determine the optimal number of clusters in the nuclear dataset, and Bayesian Phylogenetics and Phylogeography (BPP) to test for likely species status. We used non-metric multidimensional scaling (nMDS) analysis for discerning morphological separation. We recovered four independently evolving, geographically separated lineages that we consider Confirmed Candidate Species: (1) Western Ghats lineage; (2) Indo-Chinese lineage (3) Indo-Malayan lineage; (4) Luzon Island lineage, in the Philippine Archipelago. We discuss patterns of lineage divergence, particularly in the context of low morphological divergence, and the conservation implications of recognizing several endemic king cobra lineages.

Experimental and Computational Investigations of the Tropospheric Photooxidation Reactions of 1,1,1,3,3,3-Hexafluoro-2-Methyl-2-Propanol Initiated by OH Radicals and Cl Atoms.

The gas-phase kinetics for the reactions of OH radicals and Cl atoms with 1,1,1,3,3,3-hexafluoro-2-methyl-2-propanol (HF2M2P) were measured at temperatures between 268 and 363 K using the relative rate experimental technique. Methane and acetonitrile were used as reference compounds to measure the rate coefficients of the title reactions. For the reactions of HF2M2P with OH radicals and Cl atoms, the rate coefficients were measured to be (7.07 ± 1.21) × 10-15 and (2.85 ± 0.54) × 10-14 cm3 molecule-1 s-1, respectively, at 298 K. The obtained Arrhenius expressions for the reactions of HF2M2P with OH radicals and Cl atoms are kHF2M2P + OHExp - (268 - 363 K) = (7.84 ± 0.75) × 10-14 exp [-(717 ± 59)/T] and kHF2M2P + ClExp - (268 - 363 K) = (3.21 ± 0.45) × 10-12 exp [-(1395 ± 83)/T] cm3 molecule-1 s-1. In addition to the experimental measurements, computational kinetic calculations were also performed for the title reactions at the M06-2X/MG3S//M06-2X/6-31 + G(d,p) level of theory using advanced methods such as the canonical variational transition-state theory coupled with small curvature tunneling corrections at temperatures between 200 and 400 K. Theoretical calculations reveal that the H-abstraction from the CH3 group is a more favorable reaction channel than that from the OH group. Thermochemistry, branching ratios, cumulative atmospheric lifetime, global warming potential, acidification potential, and photochemical ozone creation potential of HF2M2P were calculated in the present investigation.

Anthropogenic emissions from South Asia reverses the aerosol indirect effect over the northern Indian Ocean.

Atmospheric aerosols play an important role in the formation of warm clouds by acting as efficient cloud condensation nuclei (CCN) and their interactions are believed to cool the Earth-Atmosphere system ('first indirect effect or Twomey effect') in a highly uncertain manner compared to the other forcing agents. Here we demonstrate using long-term (2003-2016) satellite observations (NASA's A-train satellite constellations) over the northern Indian Ocean, that enhanced aerosol loading (due to anthropogenic emissions) can reverse the first indirect effect significantly. In contrast to Twomey effect, a statistically significant increase in cloud effective radius (CER, µm) is observed with respect to an increase in aerosol loading for clouds having low liquid water path (LWP < 75 g m-2) and drier cloud tops. Probable physical mechanisms for this effect are the intense competition for available water vapour due to higher concentrations of anthropogenic aerosols and entrainment of dry air on cloud tops. For such clouds, cloud water content showed a negative response to cloud droplet number concentrations and the estimated intrinsic radiative effect suggest a warming at the Top of the Atmosphere. Although uncertainties exist in quantifying aerosol-cloud interactions (ACI) using satellite observations, present study indicates the physical existence of anti-Twomey effect over the northern Indian Ocean during south Asian outflow.

Determining levels of cryptic diversity within the endemic frog genera, Indirana and Walkerana, of the Western Ghats, India.

A large number of species in the tropics are awaiting discovery, many due to their cryptic morphology ie. lack of discernable morphological difference. We explored the presence of cryptic lineages within the frog genera, Indirana and Walkerana, which are endemic to the Western Ghats of Peninsular India. By reconstructing a phylogeny using 5 genes and robust geographic sampling, we delimited 19 lineages along a population-species continuum, using multiple criteria including haplotype clusters, genetic distance, morphological distinctness, and geographical separation. Of these 19 lineages, 14 belonged to the genus Indirana and 5 to the genus Walkerana. Divergence dating analyses revealed that the clade comprising Indirana and Walkerana began diversifying around 71 mya and the most recent common ancestor of Indirana and Walkerana split around 43 mya. We tested for the presence of cryptic lineages by examining the relationship between genetic and morphological divergence among related pairs within a pool of 15 lineages. The pairs showed strong morphological conservatism across varying levels of genetic divergence. Our results highlight the prevalence of morphologically cryptic lineages in these ancient endemic clades of the Western Ghats. This emphasizes the significance of other axes, such as geography, in species delimitation. With increasing threats to amphibian habitats, it is imperative that cryptic lineages are identified so that appropriate conservation measures can be implemented.

A deeply divergent lineage of Walkerana (Anura: Ranixalidae) from the Western Ghats of Peninsular India.

The frog family Ranixalidae is endemic to the Western Ghats of Peninsular India and contains two genera, Indirana and Walkerana. The three known species of Walkerana are restricted to different hill ranges south of the Palghat Gap, an ancient valley in the Western Ghats. In this study, we report the discovery of a deeply divergent lineage of Walkerana from the high elevations of the Elivalmalai hill range. This finding extends the geographic range of the Walkerana clade to the north of the Palghat Gap. The new species Walkerana muduga sp. nov. is genetically and morphologically divergent, and geographically isolated from its sister lineages. We also recovered a potential new lineage in the adjoining hill ranges suggesting the presence of additional new species in this genus north of the Palghat Gap.

Metal(loid)s (As, Hg, Se, Pb and Cd) in paddy soil: Bioavailability and potential risk to human health.

Rice is one of the principal staple foods, essential for safeguarding the global food and nutritional security, but due to different natural and anthropogenic sources, it also acts as one of the biggest reservoirs of potentially toxic metal(loids) like As, Hg, Se, Pb and Cd. This review summarizes mobilization, translocation and speciation mechanism of these metal(loids) in soil-plant continuum as well as available cost-effective remediation measures and future research needs to eliminate the long-term risk to human health. High concentrations of these elements not only cause toxicity problems in plants, but also in animals that consume them and gradual deposition of these elements leads to the risk of bioaccumulation. The extensive occurrence of contaminated rice grains globally poses substantial public health risk and merits immediate action. People living in hotspots of contamination are exposed to higher health risks, however, rice import/export among different countries make the problem of global concern. Accumulation of As, Hg, Se, Pb and Cd in rice grains can be reduced by reducing their bioavailability, and controlling their uptake by rice plants. The contaminated soils can be reclaimed by phytoremediation, bioremediation, chemical amendments and mechanical measures; however these methods are either too expensive and/or too slow. Integration of innovative agronomic practices like crop establishment methods and improved irrigation and nutrient management practices are important steps to help mitigate the accumulation in soil as well as plant parts. Adoption of transgenic techniques for development of rice cultivars with low accumulation in edible plant parts could be a realistic option that would permit rice cultivation in soils with high bioavailability of these metal(loid)s.

Structural insights into the anti-cancer activity of quercetin on G-tetrad, mixed G-tetrad, and G-quadruplex DNA using quantum chemical and molecular dynamics simulations.

Human telomerase referred as 'terminal transferase' is a nucleoprotein enzyme which inhibits the disintegration of telomere length and act as a drug target for the anticancer therapy. The tandem repeating structure of telomere sequence forms the guanine-rich quadruplex structures that stabilize stacked tetrads. In our present work, we have investigated the interaction of quercetin with DNA tetrads using DFT. Geometrical analysis revealed that the influence of quercetin drug induces the structural changes into the DNA tetrads. Among DNA tetrads, the quercetin stacked with GCGC tetrad has the highest interaction energy of -88.08 kcal/mol. The binding mode and the structural stability are verified by the absorption spectroscopy method. The longer wavelength was found at 380 nm and it exhibits bathochromic shift. The findings help us to understand the binding nature of quercetin drug with DNA tetrads and it also inhibits the telomerase activity. Further, the quercetin drug interacted with G-quadruplex DNA by using molecular dynamics (MD) simulation studies for 100 ns simulation at different temperatures and different pH levels (T = 298 K, 320 K and pH = 7.4, 5.4). The structural stability of the quercetin with G-quadruplex structure is confirmed by RMSD. For the acidic condition (pH = 5.4), the binding affinity is higher toward G-quadruplex DNA, this result resembles that the quercetin drug is well interacted with G-quadruplex DNA at acidic condition (pH = 7.4) than the neutral condition. The obtained results show that quercetin drug stabilizes the G-quadruplex DNA, which regulates telomerase enzyme and it potentially acts as a novel anti-cancer agent.Communicated by Ramaswamy H. Sarma.

Ab initio studies of adsorption of Haloarenes on Heme group.

In the present investigation, we have employed heme as a material for absorbing haloarenes due to its unique structural property, abundant availability, non-toxic nature and its dynamic nature in absorbing oxygen molecule. Haloarenes are toxic gases that are released into atmosphere as an aftermath of various refrigerants. Using first principle study, the absorption of haloarenes on heme molecule was systematically investigated. Fluorine, Chlorine, Bromine and Iodine substituted Haloarenes were allowed to interact with heme molecule with metal ion at +2, +3 and + 4 oxidation states of both low and high spin states. The TD-DFT analysis shows that the heme is a better absorbent at +3 and + 4 oxidation states of Fe ion at low spin state. Among the haloarenes, the interaction energy between IHA and Fe ion at +4 state is maximum with -1.877 eV. The HOMO-LUMO band gap decreases with increase in oxidation state and the orbital delocalization is maximum for high oxidation state. The delocalization of these electronic orbitals shows the active interaction between the heme molecule and haloarene which was confirmed by the DOS plot and the LP to LP* transition in NBO analysis. The absorbing nature of heme was further extended to hexahaloarenes, where heme still stand as a strong absorbing candidate for these toxic gases. The detailed study of the interaction between heme and haloarenes showed that heme at low spin state and with both +3 and + 4 oxidation states can be employed as an absorbent for Haloarenes. Graphical abstract.

A milestone in prediction of the coronary artery dimensions from the multiple linear regression equation.

BACHGROUND /AIM: Coronary artery imaging is one of the most commonly used diagnostic methods. We aimed to investigate whether there is a correlation between left main coronary artery (LMCA), left anterior descending artery (LAD) and left circumflex artery (LCx) artery dimensions in normal cases and a possibility to express the coronary dimensions by multiple linear equations. MATERIALS AND METHODS: Images of coronary angiograms of 925 normal cases selected from 3855 cases made up the study population (515 men and 410 women; age range, 30-75 years). The mean age of the patients was 55.50 ± 6.49 years. The mean body mass index was 24.79 ± 1.45 kg/m2 (range, 31.30-21.26 kg/m2). The mean dimensions of LMCA, LAD and LCx were 4.18 ± 0.65 mm, 3.22 ± 0.63 mm and 3.07 ± 0.65 mm, respectively. Correlation between LMCA, LAD and LCx diameters was investigated. Multiple linear regression analysis was used to develop a model to elucidate the relationship between LMCA, LAD and LCx diameters. RESULTS: There was a strong correlation between LMCA dimensions and LAD and LCx dimensions (r = 0.526**, p < 0.001* and r = 0.469**, p < 0.001*, respectively). The positive correlation indicated that a regression analysis can be carried out by incorporating the measurements. Coronary artery dimensions were gender specific. CONCLUSION: The present study explored the possibility of explaining the relationship with the LMCA and its branches by multiple linear equations, which may then be used to estimate the reference diameter of a stenosed coronary artery when the other two arteries are normal.

Water vapor flux in tropical lowland rice.

A field experiment was conducted at Indian Council of Agricultural Research-National Rice Research Institute, Cuttack, Odisha, India in the dry seasons of 2015 and 2016 to assess the water vapor flux (FH2O) and its relationship with other climatic variables. The FH2O and climatic variables were measured by an eddy covariance system and a micrometeorological observatory. Daily mean FH2O during the dry seasons of 2015 and 2016 were 0.009-0.092 g m-2 s-1 and 0.014-0.101 g m-2 s-1, respectively. Seasonal average FH2O was 14.6% higher in 2016 than that in 2015. Diurnal variation for FH2O showed a bell-shaped curve with its peak at 13:30-14:00 Indian Standard Time (IST) in both the years. Carbon dioxide flux was found higher with rise in FH2O. This relationship was stronger at higher vapor pressure deficit (VPD) (20 ≤ VPD ≤ 40 and VPD > 40 hPa). The FH2O showed significant positive correlation with latent heat flux, net radiation flux, photosynthatically active radiation, air, water and soil temperatures, shortwave down and upwell radiations, maximum and minimum temperatures, evaporation, and relative humidity in both the years. Principal component analysis showed that FH2O was very close to latent heat flux in both the years (Pearson correlation coefficient close to 1). The two-dimensional observation map of the principal component F1 and F2 showed the observations taken during the vegetative stage and panicle initiation stage, and flowering stage and maturity stage were closer to each other. It can be concluded that the most important climatic variables controlling the FH2O were latent heat of vaporization, net radiation, air temperature, soil temperatures, and water temperature.