Comparison study (experimental and theoretical), hydrogen bond interaction through water, donor acceptor investigation and molecular docking study of 3,3-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol.

The novel Schiff's base (CS6) was synthesized and confirmed by various studies. The B3LYP/cc-pVDZ basis set was used for theoretical study and the results indicated that both the theoretical and experimental studies correlated well. The interaction energy of CS6-water complex calculated by using the local energy decomposition analysis was found to be -7.28 kcal/mol. The TD-TFT method was used for the calculation of electronic absorption spectrum. This study confirmed that the observed wavelength and the simulated wavelength in the electronic spectra were almost similar. The electrophilic and nucleophilic attacking sites of the titled compound were identified by using FMO and MEP studies. The highest stabilization energy (30.19 kcal/mol) formed by LP (2) O24 to anti-bonding σ*(C18-C19) was confirmed by the NBO study. The localized and delocalized electrons were confirmed by ELF and LOL studies. The hydrogen bond interaction as well as the physical and chemical properties of CS6 indicated that it showed a moderate similarity to the drugs. The docking study confirmed that the dehydro-L-gulonate decarboxylase inhibitor (1Q6O) could interact with CS6 compound with the binding energy of -5.26 kcal/mol.Communicated by Ramaswamy H. Sarma.

Synthesis, topology, molecular docking and dynamics studies of o-phenylenediamine derivative.

The N, N'-(1,2-phenylene) bis (1- (4- chlorophenyl) methanimine) (CS4) was synthesized and characterized by infrared (IR), absorption (UV-vis) and NMR (1H and 13C) spectral analyses. The structural parameters, vibrational frequencies, potential energy and the distribution analysis (PED) were calculated by using DFT with the basis set of B3LYP/cc-pVDZ and these spectral values were compared to the experimental values. HOMO and LUMO studied were performed in order to understand the stability and biological activity of the compound. The most reactive sites on the compound were investigated by utilizing MEP energy surface and Fukui function descriptor with the natural population analysis (NPA) of the charges. The study of the natural bond orbitals (NBO) reveals the delocalization of the intramolecular interaction of the charges in the compound. Additionally, topological investigations (ELF, LOL), determination of thermodynamic parameters and noncovalent interaction (NCI) study by using topology (RDG) analysis were also carried out. Finally, the molecular docking and molecular dynamics simulations was carried out by examining against glycosylphosphatidylinositol phospholipase D inhibitor receptor for distinct protein targets (3MZG).Communicated by Ramaswamy H. Sarma.

Phytophthora capsici, 100 Years Later: Research Mile Markers from 1922 to 2022.

In 1922, Phytophthora capsici was described by Leon Hatching Leonian as a new pathogen infecting pepper (Capsicum annuum), with disease symptoms of root rot, stem and fruit blight, seed rot, and plant wilting and death. Extensive research has been conducted on P. capsici over the last 100 years. This review succinctly describes the salient mile markers of research on P. capsici with current perspectives on the pathogen's distribution, economic importance, epidemiology, genetics and genomics, fungicide resistance, host susceptibility, pathogenicity mechanisms, and management.

Common Ayurvedic, Chinese traditional and Unani antidiabetic formulations- a review.

Diabetes mellitus is the most widely recognized endocrine disorder which is influencing a bigger populace on the planet. There are various causes of diabetes, such as physical inactivity, obesity, family history, race, and age. Diabetes mellitus is associated with some life-threatening complications, such as neuropathy, nephropathy, various eye diseases or retinopathy, and cardiovascular disorders. Many synthetic antihyperglycemic agents are available in the market for the treatment of diabetes and its complications. But, due to some serious side effects of these synthetic agents, people are opting for herbal remedies and, therefore, they are now becoming popular. Herbal remedies have lesser side effects and higher affordability and therefore can be preferably used over synthetic agents for a long-term disorder like diabetes mellitus. In the present study, scientific research and review studies on the topic were collected from Science Direct, Scopus, PubMed, Google Scholar, and other relevant sources. The references of all the articles were screened manually for any additional information on popular polyherbal formulations in traditional Ayurvedic, Chinese, and Unani medicinal systems. It is found that these polyherbal formulations are studied for anti-diabetic potential. Furthermore, some are also investigated for mechanism of action of anti-diabetic effects. This review highlights various Ayurvedic, Chinese, and Unani polyherbal formulations commonly utilized in the management of diabetes mellitus along with their pre-clinical and clinical investigations, which will enhance the existing knowledge of the researchers.

Broad Resistance to Post-Harvest Fruit Rot in USVL Watermelon Germplasm Lines to Isolates of Phytophthora capsici Across the United States.

Watermelon is an important cucurbit vegetable crop grown in most of the United States. Phytophthora fruit rot of watermelon caused by Phytophthora capsici has been a major factor, limiting production for the past 15 years in the southeastern United States. The U.S. Department of Agriculture, Agricultural Research Service released five Phytophthora fruit rot-resistant germplasm lines for use in breeding programs. These lines were developed by phenotyping using a local isolate of P. capsici from South Carolina. The present study was undertaken to determine if these resistant lines had broad resistance to diverse P. capsici isolates collected from different states and crops. Five resistant germplasm lines (USVL020-PFR, USVL203-PFR, USVL782-PFR, USVL489-PFR, and USVL531-MDR) and two susceptible cultivars, Sugar Baby and Mickey Lee, used as checks were grown in a field in 2014 and 2015 to produce fruit for evaluation. Mature fruit were harvested and placed in a walk-in growth chamber and inoculated with 20 different P. capsici isolates. The chamber was maintained at 26 ± 2°C and high relative humidity (>95%) using a humidifier. All five resistant germplasm lines were significantly more resistant than the two susceptible checks to all 20 P. capsici isolates. Among the five resistant germplasm lines, USVL020-PFR, USVL782-PFR, and USVL531-MDR had broad resistance. Some P. capsici isolates induced minor lesions and rot on USVL489-PFR compared with the other resistant lines. Variation in virulence and genetic diversity among the 20 P. capsici isolates was also observed. The five watermelon germplasm lines will be useful for developing commercial watermelon cultivars with broad resistance to P. capsici.

Evaluation of the diagnostic potential and DIVA capability of recombinant LigBCon1-5 protein of Leptospira interrogans serovar Pomona in canine leptospirosis.

BACKGROUND: Canine leptospirosis is a serious public health concern. AIMS: This study aims to investigate the feasibility of conserved first to fifth domains of recombinant Leptospira immunoglobulin like protein B antigen (rLigBCon1-5) as a serodiagnostic marker for detecting canine leptospirosis. METHODS: A total of 340 unvaccinated canine serum samples were screened using microscopic agglutination test (MAT) and rLigBCon1-5 based immunoglobulin G (IgG) indirect-enzyme-linked immunosorbent assay (I-ELISA). Further, 60 vaccinated canine sera were screened using MAT and rLigBCon1-5 based latex agglutination test (LAT). RESULTS: Microscopic agglutination test results revealed seropositivity of 28.6%. The relative sensitivity, specificity, and accuracy of IgG I-ELISA in comparison to MAT were 100%, 96.0%, and 97.2%, respectively. Out of 60 vaccinated sera, 46 sera reacted with MAT alone, and eight sera reacted by both tests, while six sera were non-reactive with both tests. Anti-LigB antibodies were detected in eight canine sera by rLigBCon1-5 based LAT. In five LAT reactive sera, agglutinins of locally circulating Leptospira serovars Grippotyphosa (n=4) and Australis (n=1) were detected. In three LAT reactive sera, agglutinins against Icterohaemorrhagiae (n=3) produced due to natural infection were present. CONCLUSION: Immunoglobulin G based indirect ELISA assay (IgG I-ELISA) can be employed as an alternative test instead of MAT. rLigBCon1-5 based LAT detected anti-LigB antibodies in eight vaccinated sera where the vaccine failure occurred partially or totally due to the limited efficacy spectrum of Nobivac® RL and cold chain breakage. This vaccine could not provide cross-protection against locally circulating Leptospira serovars. The recombinant LigBCon1-5 antigen based LAT possesses capability of differentiating infected from vaccinated individuals (DIVA capability) when employed as a pen-side test for detecting canine leptospirosis.

"There is more than what meets the eye" - Extensive spinal tuberculosis presenting as ocular tuberculosis.

Ocular tuberculosis (OTB) is a rare form of extrapulmonary Tuberculosis (EPTB) and a rare presenting feature of tuberculosis (TB) in children. We report such a case in a 3-year-old boy who presented with a painless swelling over left upper eyelid. Mycobacterium tuberculosis bacilli were isolated from the swelling by a Fine Needle Aspiration Cytology (FNAC) which confirmed the diagnosis. Investigating him for the extent of disease, we found him to have intracranial extension to involve the ethmoid sinus on contrast enhance Computed Tomography and Pott's disease causing a compression fracture of L3 with bilateral paravertebral collection, epidural extension and a left psoas abscess on Magnetic Resonance Imaging. After starting antitubercular therapy, the child is doing well and on regular follow up. We are presenting this case to highlight the fact that extensive spinal tuberculosis can present without any neurological deficit and may even present only as a benign looking orbital swelling.

Spatial and Temporal Physiognomies of Whitefly and Tomato Yellow Leaf Curl Virus Epidemics in Southwestern Florida Tomato Fields.

Epidemics of tomato yellow leaf curl virus (TYLCV; species Tomato yellow leaf curl begomovirus) have been problematic to tomato production in the southeastern United States since the first detection of the virus in Florida in the late 1990s. Current strategies for management focus on farm-centric tactics that have had limited success for controlling either TYLCV or its whitefly vector. Areawide pest management (AWPM)-loosely defined as a coordinated effort to implement management strategies on a regional scale-may be a viable management alternative. A prerequisite for development of an AWPM program is an understanding of the spatial and temporal dynamics of the target pathogen and pest populations. The objective of this study was to characterize populations of whitefly and TYLCV in commercial tomato production fields in southwestern Florida and utilize this information to develop predictors of whitefly density and TYLCV disease incidence as a function of environmental and geographical factors. Scouting reports were submitted by cooperating growers located across approximately 20,000 acres in southwestern Florida from 2006 to 2012. Daily weather data were obtained from several local weather stations. Moran's I was used to assess spatial relationships and polynomial distributed lag regression was used to determine the relationship between weather variables, whitefly, and TYLCV. Analyses showed that the incidence of TYLCV increased proportionally with mean whitefly density as the season progressed. Nearest-neighbor analyses showed a strong linear relationship between the logarithms of whitefly densities in neighboring fields. A similar relationship was found with TYLCV incidences. Correlograms based on Moran's I showed that these relationships extended beyond neighboring fields and out to approximately 2.5 km for TYLCV and up to 5 km for whitefly, and that values of I were generally higher during the latter half of the production season for TYLCV. Weather was better at predicting whitefly density than at predicting TYLCV incidence. Whitefly density was best predicted by the number of days with an average temperature between 16 and 24°C (T16to24), relative humidity (RH) over the previous 31 days, and vapor pressure deficit over the last 8 days. TYLCV incidence was best predicted by T16to24, RH, and maximum wind speed over the previous 31 days. Results of this study helped to identify the extent to which populations of whitefly and TYLCV exist over the agricultural landscape of southwestern Florida, and the environmental conditions that favor epidemic growth. This information was used to propose an approach to AWPM for timing control measures for managing TYLCV epidemics.

Expression and characterization of the non-structural protein V of small ruminant morbillivirus.

Peste-des-petits ruminants is a transboundary viral disease of small ruminants caused by small ruminant morbillivirus (SRMV). In the present study, the full-length V gene of SRMV was constructed through site-directed mutagenesis from the P gene transcripts of the vaccine virus (Sungri/96 India) and expressed in a prokaryotic expression system. In animals, the seroconversion against this protein occurs from 14-days and is getting produced from 48 h in cell culture. An indirect ELISA developed using this protein has a relative sensitivity and relative specificity of 77.73% and 73.775%, respectively as compared to c-ELISA. In this ELISA, it was observed that most of the convalescent animals elicited higher level of antibodies than vaccinated animals.

Genetic studies of terminal regions of vaccine and field isolates of capripoxviruses.

Sheeppox and goatpox are two of the most important diseases associated with significant economic loss and impact on animal trade. In spite of the use of vaccines, outbreaks are being reported on several occasions. Therefore, deciphering the host specificity and virulence of sheeppox virus (SPPV) and goatpox virus (GTPV) is important in developing effective vaccines. It is opined that genes located in the terminal regions play a major role in determining host range and/or virulence. In the present study, nine isolates (6 GTPV and 3 SPPV; included both vaccine and virulent viruses) were genetically characterized by targeting 11 genes (7 host-range and 4 virulence genes) which are located in the terminal regions of capripoxviruses. In the genetic analyses, it was observed that there are several nucleotide and amino acid signatures which are specific for either SPPV or GTPV. However, surprisingly, none of the 11 genes could be able to differentiate the vaccine and field viruses of GTPV and SPPV. Our study indicates that the genes of the terminal regions may have a role in determining the host-specificity but the involvemet in determinatin of virulence/attenuation is not certain at least for the isolates used in the current study. Therefore, it is likely that some other genes located in terminal/central regions may also play a role in determination of virulence and pathogenesis which needs to be confirmed by whole-genome sequencing of several vaccine and virulent viruses.

Differentiation of bovine herpesvirus1 subtypes based on UL0.5 gene sequencing.

Infectious bovine rhinotracheitis/infectious pustular vulvovaginitis is one of the high economic importance diseases of cattle and caused by bovine herpesvirus1 (BoHV1). Based on the restriction endonuclease fingerprinting of viral DNA, the BoHV1 can be divided into three subtypes viz., BoHV1.1, 1.2a, and 1.2b. Since this method requires a pure viral DNA, it is time-consuming and labour intense. In the current study, the UL0.5 gene based PCR sequencing has been used for the subtyping of BoHV1. Out of five isolates, four had BoHV1-like signatures and one isolate had BoHV1.2-like signatures. Further, these viruses phylogenetically clustered under the respective subtypes. These results indicate that the UL 0.5 gene based PCR sequencing could be used as an alternate method of subtyping of BoHV1.

Development of Phytophthora Fruit Rot Caused by Phytophthora capsici on Resistant and Susceptible Watermelon Fruit of Different Ages.

Watermelon is an important crop grown in 44 states in the United States. Phytophthora fruit rot caused by Phytophthora capsici is a serious disease in the southeastern U.S.A., where over 50% of the watermelons are produced. The disease has resulted in severe losses to watermelon growers, especially in Georgia, South Carolina, and North Carolina during the past few years. Several fruit rot-resistant watermelon germplasm lines have been developed for use in breeding programs. To evaluate the development of Phytophthora fruit rot on fruit of different ages, plants of fruit rot-resistant and susceptible lines were planted at weekly intervals for five consecutive weeks in experiments conducted over three years (2011 to 2013). Flowers were routinely inspected and hand pollinated to ensure having fruit of different ages. In each year, different aged fruit were harvested on the same day and inoculated with a 5-mm agar plug from an actively growing colony of P. capsici. Inoculated fruit were maintained in a room set to conditions conducive for disease development (>95% relative humidity, 26 ± 2°C). After 5 days, lesion diameter and intensity of sporulation was recorded for each fruit. Lesion diameter and sporulation intensity were significantly greater on fruit of susceptible lines compared with resistant lines. Fruit age did not have an effect on either measurement on susceptible (Sugar Baby) or resistant lines (PI 560020 and PI 595203). Our results showed that resistance to Phytophthora fruit rot in watermelon was not correlated with fruit age.

Powdery Mildew Resistant Rootstocks that Impart Tolerance to Grafted Susceptible Watermelon Scion Seedlings.

Powdery mildew (PM) is a major foliar disease causing serious economic losses of cucurbit crops grown in the United States. The pathogen Podosphaera xanthii, which causes PM, is known to infect seedlings, stems, foliage, petioles, and fruit of cucurbit crops. In recent years, grafting watermelon on resistant rootstocks for managing soilborne diseases has been gaining popularity in the U.S.A. However, grafting for managing foliar diseases has not yet received adequate attention. Three greenhouse experiments were conducted during the summer months of 2012, 2013, and 2014 to determine if PM-resistant rootstocks could impart resistance to a susceptible watermelon scion. Susceptible watermelon scion 'Mickey Lee' seedlings were grafted onto 25 watermelon (Citrullus lanatus, C. amarus, C. mucosospermus) and four bottle gourd (Lagenaria siceraria) rootstocks. Grafted plants were inoculated with a 2 × 104 conidia ml-1 suspension of P. xanthii conidia and disease severity was rated 14 days after inoculation. Mickey Lee grafted on six PM-resistant watermelon rootstocks had significantly (P ≤ 0.05) lower PM severity on cotyledons, 2nd true leaf, and upper leaves (rating for 3rd to 7th or 8th true leaf) compared with Mickey Lee grafted on susceptible watermelon USVL677-PMS or bottle gourd USVL848-PMS rootstocks. However, some of the resistant watermelon rootstocks did not impart significant resistance to the scion. The resistant bottle gourd rootstocks USVL482-PMR and USVL351-PMR provided significantly greater levels of resistance, compared with many of the resistant watermelon rootstocks. Grafting watermelon on resistant rootstocks may help mitigate the effects of PM on susceptible scion seedlings.

Development and Evaluation of ELISA and qRT-PCR for Identification of Squash vein yellowing virus in Cucurbits.

Squash vein yellowing virus (SqVYV) causes viral watermelon vine decline. To facilitate detection of SqVYV, enzyme linked-immunosorbent assay (ELISA) and quantitative reverse-transcription polymerase chain reaction (qRT-PCR) diagnostic methods were developed. Both methods were capable of detecting SqVYV in a wide range of cucurbit hosts. ELISA was able to detect virus in infected host tissue diluted to at least 1:2,560, which was sufficient for detection in symptomatic squash and watermelon plants. The qRT-PCR method was capable of reliably detecting as few as 3.4 copies of a cloned fragment of SqVYV genomic RNA with an average cycle threshold (Ct) value of 36.4. The sensitivities and specificities for each detection method were estimated by latent class analysis for a set of inoculated squash and watermelon plants at two sampling scales. The scales were hierarchical, with individual plants representing the upper scale and samples from the plant representing the lower scale. The number of samples per plant varied from 1 to 8, and a plant was diagnosed positive if any of its samples tested positive. For all analyses, a cutoff Ct of 35 was chosen for qRT-PCR, which is approximately 2.5 cycles lower than the lowest Ct value achieved for mock-inoculated plants (presumed to be a false positive). qRT-PCR showed high sensitivities (≥0.99) at both sampling scales for squash and watermelon, whereas the sensitivities for ELISA ranged from 0.58 to 0.76. The specificities for both tests were very similar (≥0.94), with ELISA sometimes outperforming qRT-PCR. These diagnostic methods provide additional tools for the identification of SqVYV and management of SqVYV-induced watermelon vine decline.

Micro-Raman spectroscopy as an enabling tool for long-term intracellular studies of nanomaterials at nanomolar concentration levels.

Given the importance of nanomaterials for medicine, health and biological sciences, a method for reliable intra-cellular tracking of nanocarbon materials at ultra-low concentrations was investigated. Namely, hyperspectral imaging of DNA-functionalized single-walled carbon nanotubes inside neural stem cells was demonstrated, over several mitosis cycles, also in a 3D z-stacking mode.

Resistance to Southern Root-knot Nematode (Meloidogyne incognita) in Wild Watermelon (Citrullus lanatus var. citroides).

Southern root-knot nematode (RKN, Meloidogyne incognita) is a serious pest of cultivated watermelon (Citrullus lanatus var. lanatus) in southern regions of the United States and no resistance is known to exist in commercial watermelon cultivars. Wild watermelon relatives (Citrullus lanatus var. citroides) have been shown in greenhouse studies to possess varying degrees of resistance to RKN species. Experiments were conducted over 2 yr to assess resistance of southern RKN in C. lanatus var. citroides accessions from the U.S. Watermelon Plant Introduction Collection in an artificially infested field site at the U.S. Vegetable Laboratory in Charleston, SC. In the first study (2006), 19 accessions of C. lanatus var. citroides were compared with reference entries of Citrullus colocynthis and C. lanatus var. lanatus. Of the wild watermelon accessions, two entries exhibited significantly less galling than all other entries. Five of the best performing C. lanatus var. citroides accessions were evaluated with and without nematicide at the same field site in 2007. Citrullus lanatus var. citroides accessions performed better than C. lanatus var. lanatus and C. colocynthis. Overall, most entries of C. lanatus var. citroides performed similarly with and without nematicide treatment in regard to root galling, visible egg masses, vine vigor, and root mass. In both years of field evaluations, most C. lanatus var. citroides accessions showed lesser degrees of nematode reproduction and higher vigor and root mass than C. colocynthis and C. lanatus var. lanatus. The results of these two field evaluations suggest that wild watermelon populations may be useful sources of resistance to southern RKN.

Synthesis, crystal structures HOMO-LUMO analysis and DFT calculation of new complexes of p-substituted dibenzyltin chlorides and 1,10-phenanthroline.

In the present work, the complex formation of p-substituted dibenzyltin dichlorides with 1,10-phenanthroline. The reaction of (p-MeBz)2SnCl2 with 1,10-phenanthroline results (p-MeBz)2SnCl2-1,10-phenanthroline complex, (2a). Likewise (p-ClBz)2SnCl2 with 1,10-phenanthroline results (p-ClBz)2SnCl2-1,10-phenanthroline complex, (2b), in the similar reaction conditions. The IR, (1)H NMR, (13)C NMR, (119)Sn NMR spectral analyses indicate that the formation of hexacoordinated tin(IV) complexes in 1:1 ratio. The crystal structures of complexes 2a and 2b show that the tin atom is in regular octahedral geometry with the benzyl groups in the equidirectional positions. A comparison was made with the structural data of other R2SnX2-1,10-phenathroline derivatives. Fourier transforms infrared and Raman spectral studies were performed for analyzing and assigning the vibrations and to identify the functional groups. Optimized geometrical parameters, harmonic vibrational frequencies, frontier molecular orbitals were obtained by DFT/B3LYP method combined with LanL2DZ basis set.

Ethyl trans-12-(pyridin-4-yl)-9,10-ethano-anthracene-11-carboxyl-ate.

In the title compound, C24H21NO2, the residues at the central ethyl-ene bridge are trans to each other. The dihedral angles between the pyridine and benzene rings are 67.09 (6) and 61.41 (5)°. In the crystal, centrosymmetrically related mol-ecules are linked into dimers by pairs of C-H⋯O hydrogen bonds.