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Abstract In this study, the structural, elastic, electronic, and thermoelectric properties of full Li2BeAl and Li2BeGa Heusler alloys were explored using density functional and the Boltzmann transport theories. The GGA and HSE approximations have been used for the exchange–correlation potential. Results indicated that these two compounds are more energetically stable in the inverse Heusler structure. Additionally, both Li2BeAl and Li2BeGa Heusler alloys were found to be mechanically stable due to the positive values of the elastic constants. Also, the high values of the Young's modulus indicate that these compounds are stiff and exhibit a semi-metallic nature. The band gaps were determined to be 0.13 eV and − 0.22 eV for Li2BeAl and Li2BeGa alloys, respectively, using the GGA approximation. By employing the HSE hybrid functional, however, the band gap for Li2BeAl increased to 0.26 eV, and for Li2BeGa, it decreased to − 0.16 eV. Regarding thermoelectric properties, Seebeck coefficient, electrical conductivity, electronic and lattice thermal conductivities, power factor, and the figure of merit have been calculated for both Li2BeAl and Li2BeGa Heusler alloys at different temperatures. Seebeck coefficient in both alloys decreases with increasing the temperature and has the highest value at 300 K. Thermal conductivity and electrical conductivity increase with increasing the temperature, which confirms the intermetallic behavior of the Heusler alloys. The results obtained for both alloys show that n-type doping has better thermoelectric properties than p-type doping. The maximum value of the figure of merit (ZT) was obtained for n-type doping, which was 1.43 at 660 K for Li2BeAl and 0.39 at 1000 K for Li2BeGa alloy. The high values of ZT especially for electron-dopped Li2BeAl suggest the great potential of this material for use in thermoelectric devices. This study suggests that the proposed materials have potential applications in spintronic devices and thermoelectric materials due to their intermetallic character and effective thermoelectric coefficients.

Abstract Low back pain (LBP) is a major health concern and is closely associated with psychosocial morbidity and diminished Health-related quality of life (HRQoL). This is minimally investigated in community-based samples of developing nations like India. This study is aimed to specifically investigate the exposure-outcome associations between LBP and burden of disability (Modified Oswestry questionnaire (MODQ)), psychological morbidities (Depression, Anxiety and Stress Scale (DASS-21)), and HRQoL (Short Form -12 version 2 (SF12V2). A Cross-sectional study using a community-based sample of LBP positive population was conducted. The range of treatment options sought was also collected. Chi-square tests and independent t-test were used to analyze the data. Of 1531 recruited participants, 871(57%) were identified as LBP positive of whom 60% were females. Mean (SD) of age and pain intensity of LBP patients was 33 (11) years and numeric rating scale4.2 (2.6) respectively. Two-third reported minimal/moderate disability. Mean (SD) scores of depression 11.87 (4.05), anxiety (8.32), stress 13.7 (5.98), physical and mental summary scores of SF-12v2 were 47.9 (7.4) and 42.2 (10.4). A multitude of remedial options was sought for the ailment. LBP causes significant disability and psychological morbidity among affected population. This may adversely affect their HRQoL and subsequently productivity. Acupuncture was a preferred treatment sought by Indian LBP patients.

Chronic lymphocytic leukemia (CLL) is an incurable malignancy of B-cells. In this study, bioinformatics analyses were conducted to identify possible pathogenic roles of CK2α, which is a protein encoded by CSNK2A1, in the progression and aggressiveness of CLL. Furthermore, various computational tools were used to search for a competent inhibitor of CK2α from fungal metabolites that could be proposed for CLL therapy. In CLL patients, high-expression of CSNK2A1 was associated with early need for therapy (n = 130, p < 0.0001) and short overall survival (OS; n = 107, p = 0.005). Consistently, bioinformatics analyses showed CSNK2A1 to associate with/play roles in CLL proliferation and survival-dependent pathways. Furthermore, PPI network analysis identified interaction partners of CK2α (PPI enrichment p value = 1 × 10 -16 ) that associated with early need for therapy (n = 130, p < 0.003) and have been known to heavily impact on the progression of CLL. These findings constructed a rational for targeting CK2α for CLL therapy. Consequently, computational analyses reported 35 fungal metabolites out of 5820 (filtered from 19,967 metabolites) to have lower binding energy (ΔG: - 10.9 to - 11.7 kcal/mol) and better binding affinity (Kd: 9.77 × 10 7  M -1 to 3.77 × 10 8  M -1 ) compared with the native ligand (ΔG: - 10.8, Kd: 8.3 × 10 7  M- -1 ). Furthermore, molecular dynamics simulation study established that Butyl Xanalterate-CK2α complex continuously remained stable throughout the simulation time (100 ns). Moreover, Butyl Xanalterate interacted with most of the catalytic residues, where complex was stabilized by more than 65% hydrogen bond interactions, and a significant hydrophobic interaction with residue Phe113. Here, high-expression of CSNK2A1 was implicated in the progression and poor prognosis of CLL, making it a potential therapeutic target in the disease. Butyl Xanalterate showed stable and strong interactions with CK2α, thus we propose it as a competitive inhibitor of CK2α for CLL therapy., (© 2022. The Author(s).)

Geranium wallichianum D. Don ex Sweet is a well-known medicinal plant in Kashmir Himalya. The evidence for its modern medicinal applications remains majorly unexplored. The present study was undertaken to elucidate the detailed antimicrobial promises of different crude extracts (methanolic, ethanolic, petroleum ether, and ethyl acetate) of G. wallichainum against common human bacterial and fungal pathogens in order to scientifically validate its traditional use. The LC-MS analysis of G. wallichainum yielded 141 bioactive compounds with the vast majority of them having therapeutic applications. Determination of minimum inhibitory concentrations (MICs) by broth microdilution method of G. wallichainum was tested against bacterial and fungal pathogens with MICs ranging from 0.39 to 400 µg/mL. Furthermore, virtual ligands screening yielded elatine, kaempferol, and germacrene-A as medicinally most active constituents and the potential inhibitors of penicillin-binding protein (PBP), dihydropteroate synthase (DHPS), elongation factor-Tu (Eu-Tu), ABC transporter, 1,3 beta glycan, and beta-tubulin. The root mean square deviation (RMSD) graphs obtained through the molecular dynamic simulations (MDS) indicated the true bonding interactions which were further validated using root mean square fluctuation (RMSF) graphs which provided a better understanding of the amino acids present in the proteins responsible for the molecular motions and fluctuations. The effective binding of elatine, kaempferol, and germacrene-A with these proteins provides ground for further research to understand the underlying mechanism that ceases the growth of these microbes., (© 2022. The Author(s).)

Fritillaria cirrhosa D. Don (Liliaceae), a valuable and critically endangered medicinal herb of northwest India, including Jammu and Kashmir, grows in temperate to alpine regions of the Himalaya. It is known as the traditional herb for cardiovascular diseases, respiratory diseases, and metabolic disorders. The plant bulbs are precious and are used to cure many other health complications. The current study analysed the phytoconstituents by liquid chromatography-mass spectrometry (LC-MS) of different crude extracts (methanolic, petroleum ether, and ethyl acetate) of F. cirrhosa. The LC-MS analysis from the bulbs of F. cirrhosa yielded 88 bioactive compounds, with the vast majority having therapeutic applications. Further, determination of minimum inhibitory concentrations (MICs) by broth microdilution method of F. cirrhosa against tested bacterial and fungal pathogens showed remarkable results with MICs ranging between 6.25-200 µg/mL and 50-400 µg/mL, respectively. Subsequently, these 88 identified phytocompounds were tested for their bioactivity through ADMET prediction by SwissADME and in silico molecular docking studies. Results revealed that Peonidin might have maximum antibacterial and antifungal activity against various microbial protein drug targets among the phytochemical compounds identified. Furthermore, the highest binding affinity complex was subjected to molecular dynamic simulation (MDS) analysis using Desmond Schrodinger v3.8. The root-mean-square deviation (RMSD) graphs obtained through the molecular dynamic simulations indicated the true bonding interactions, further validated using the root-mean-square fluctuation (RMSF) graphs which provided a better understanding of the amino acids present in the proteins responsible for the molecular motions and fluctuations. To our best knowledge, this is the first description of the phytochemical constituents of the bulbs of F.cirrhosa analyzed through LC-MS, which show pharmacological significance. The in silico molecular docking and molecular dynamics study of peonidin was also performed to confirm its broad-spectrum activities based on the binding interactions with the antibacterial and antifungal target proteins. The present study results will create a way for the invention of herbal medicines for several ailments by using F. cirrhosa plants, which may lead to the development of novel drugs., (© 2022. The Author(s).)

Chilli (Capsicum annuum L.) is one of the most significant vegetable and spice crop. Wilt caused by Fusarium Sp. has emerged as a serious problem in chilli production. Internal transcribed spacer (ITS) region is widely used as a DNA barcoding marker to characterize the diversity and composition of Fusarium communities. ITS regions are heavily used in both molecular methods and ecological studies of fungi, because of its high degree of interspecific variability, conserved primer sites and multiple copy nature in the genome. In the present study we focused on morphological and molecular characterization of pathogen causing chilli wilt. Chilli plants were collected from four districts of Kashmir valley of Himalayan region. Pathogens were isolated from infected root and stem of the plants. Isolated pathogens were subjected to DNA extraction and PCR amplification. The amplified product was sequenced and three different wilt causing fungal isolates were obtained which are reported in the current investigation. In addition to Fusarium oxysporum and Fusarium solani, a new fungal species was found in association with the chilli wilt in Kashmir valley viz., Fusarium equiseti that has never been reported before from this region. The studies were confirmed by pathogenicity test and re-confirmation by DNA barcoding.

The health of the hospital associated persons, particularly those dealing directly with insertion of devices, are serious cause of concern for hospitals. In this study, the most prevalent organism on the surface of medical devices in PICU were CoNS (16.66%) and Staphylococcus aureus (16.66%), while in NICU the most prevalent organism was Klebsiella spp. (11.25%) among Entero-bacteriaceae group followed by Acinetobacter baumannii (10%), Escherichia coli (2.5%), CoNS (6.25%), S. aureus (6.25%) and Enterococcus faecalis (6.25%). The most common species identified from blood specimen of clinical samples shows the maximum presence of Candida sp. (60/135) followed by A. baumannii (21/135), Klebsiella Pneumoniae (20/135), Enterococci (12/135), Burkholderia cepacia complex (8/135), S. aureus (6/135), E. coli (5/135), Pseudomonas aeruginosa (3/135). Different antibiotics have been used against these micro-organisms; but Cotrimoxazole, Vancomycin have been found more effective against CoNS bacteria, Clindamycin, Tetracycline for S. aureus, Nitofurantoin for Acinetobacter, and for E. faecalis, A. baumanii, and Klebsiella, erythromycin, Colistin, and Ceftriaxone have been found more effective respectively.

Environmental pollution by alkaline salts, such as Na 2 CO 3 , is a permanent problem in agriculture. Here, we examined the putative role of jasmonic acid (JA) in improving Na 2 CO 3 -stress tolerance in maize seedlings. Pretreatment of maize seedlings with JA was found to significantly mitigate the toxic effects of excessive Na 2 CO 3 on photosynthesis- and plant growth-related parameters. The JA-induced improved tolerance could be attributed to decreased Na uptake and Na 2 CO 3 -induced oxidative damage by lowering the accumulation of reactive oxygen species and malondialdehyde. JA counteracted the salt-induced increase in proline and glutathione content, and significantly improved ascorbic acid content and redox status. The major antioxidant enzyme activities were largely stimulated by JA pretreatment in maize plants exposed to excessive alkaline salts. Additionally, increased activities of glyoxalases I and II were correlated with reduced levels of methylglyoxal in JA-pretreated alkaline-stressed maize plants. These results indicated that modifying the endogenous Na + and K + contents by JA pretreatment improved alkaline tolerance in maize plants by inhibiting Na uptake and regulating the antioxidant and glyoxalase systems, thereby demonstrating the important role of JA in mitigating heavy metal toxicity. Our findings may be useful in the development of alkali stress tolerant crops by genetic engineering of JA biosynthesis.