Spectroscopic constants from atomic properties: a machine learning approach

We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression to identify the most efficient characterization of molecules to predict the equilibrium distance, vibrational harmonic frequency, and dissociation energy. As a result, we show that it is possible to predict the equilibrium distance with an absolute error of 0.04 {\AA} and vibrational harmonic frequency with an absolute error of 36 $\text{cm}^{-1}$, including only atomic properties. These results can be improved by including prior information on molecular properties leading to an absolute error of 0.02 {\AA} and 28 $\text{cm}^{-1}$ for the equilibrium distance and vibrational harmonic frequency, respectively. In contrast, the dissociation energy is predicted with an absolute error $\lesssim 0.4$ eV. Alongside these results, we prove that it is possible to predict spectroscopic constants of homonuclear molecules from the atomic and molecular properties of heteronuclear. Finally, based on our results, we present a new way to classify diatomic molecules beyond chemical bond properties

Impact of Some Technological Interventions on Sorghum and Sesame Yields under Small Scale Rain fed Areas of Sinnar State, Sudan

Representative data for evaluating some technological interventions in small scale rain fed farming in Sinnar, State, Sudan during 2012, 2013 and 2014 summer rainy seasons were collected and evaluated. The technologies were transferred through a technical cooperation program between the Agricultural research Corporation, Sudan and an IFAD- Government of Sudan project. The implemented technologies included the use of chisel plow for in situ water conservation and sowing of improved released cultivars of sorghum, sesame, groundnut, millet cowpea/ forage legumes in a three course rotation. The objectives were to improve crop productivities for the poor farmers, diversify their income to help alleviate their poverty and to maintain soil fertility. Data obtained revealed that the use of chisel plow had resulted in deeper water penetration in the soil than the wide level disc (WLD) and together with sowing of improved cultivars had substantially boosted sorghum and sesame yields. The overall average sorghum yield in the project areas fo

Copper Complexes of 1,4-Naphthoquinone Containing Thiosemicarbazide and Triphenylphosphine Oxide Moieties; Synthesis and Identification by NMR, IR, Mass, UV Spectra, and DFT Calculations

New 1,4-naphthoquinone derived by triphenylphosphaneylidene (Ph$_{3}$P) and N-substituted-hydrazine-1-carbothioamides were obtained during a one-pot reaction of 2,3-dichloro-1,4-naphthoquinone with thiosemicarbazides, Ph$_{3}$P and in the presence of triethyl amine (Et$_{3}$N) as a catalyst. The structure of the ligands was established by ESI, IR, and NMR spectra, in addition to elemental analyses and X-ray structure analysis. On subjecting the newly prepared ligands with CuCl$_{2}$ and Ph$_{3}$P, autoxidation occurs, and (E)-(2-(1,4-dioxo-3-(triphenyl phosphanylidene)-3,4-dihydronaphthalen-2(1H)-ylidene)carbamothioyl)hydrazinyl)-((triphenylphosphanyl)oxy)copper derivatives were formed in very good yields. The structure of the obtained complexes was proved by ESI, IR, NMR, and UV spectra, in addition to elemental analyses and theoretical calculations

Synthesis of novel 1,2-bis-quinolinyl-1,4-naphthoquinones : ERK2 inhibition, cytotoxicity and molecular docking studies

Two novel series of N-2,3-bis(6-substituted-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)naphthalene-1,4-diones 3a-d and substituted N-(methyl/ethyl)bisquinolinone triethyl-ammonium salts 4e,f were successfully synthesized. The synthesized compounds were targeted as new candidates to extracellular signal-regulated kinases 1/2 (ERK1/2) with considerable antineoplastic activity. The synthesis involved the reactions of 2 equivalents of 4-hydroxy-2(1H)-quinolinones la-f and one equivalent of 1,4-naphthoquinone (2) in a mixture of ethanol/dimethylformamide (1:1) as a solvent and 0.5 mL Et3N. In the reaction of 6-methyl-4-hydroxyquinolone 1b with 2, a side product 4b of the second series was obtained. In general, the presence of free NH-quinolone gave a single compound of the first series, whereas reaction of N-methyl/ethyl-quinolones 1e, f with 2 enhanced the formation of compounds of the second series. The structures of the new compounds were proved by different spectroscopic techniques such as IR, NMR (2D-NMR) and mass spectra, elemental analysis, and X-ray crystallography. To further elucidate the mechanism of action of these newly synthesized compounds, compounds 3a, 3b, 4e and 4f were selected to investigate for their MAP Kinases pathway inhibition together with molecular docking using ATP-binding site of ERK2. The results revealed that compounds 3a, 3b and 4f inhibited ETS-1 phosphorylation by ERK2 in a dose dependent manner. Also, compound 4f showed highest potency for ERK2 inhibition with ATPcompetitive inhibition mechanism which was confirmed by the formation of three hydrogen bond in the molecular docking studies. The synthesized compounds were then tested for their in vitro anticancer activity against the NCI-60 panel of tumor cell lines. Interestingly, the selected compounds displayed from modest to strong cytotoxic activities. Compound 3b demonstrated broad spectrum anti-tumor activity against the nine tumor subpanels tested, while compound 3d proved to be lethal to most of the cancer cell lines as shown by their promising GI(50) and TGI values in NCI in vitro five dose testing. These results revealed that the synthesized compounds can potentially serve as leads for the development of novel chemotherapeutic agents and structure improvement will be necessary for some derivatives for enhancing their cellular activities and pharmacokinetic profile.Peer reviewe

Influence of low doses of gamma irradiation on cowpea beetle Callosobruchus maculatus (F.) (Coleoptera: Chrysomelidae): Poster

Phytosanitary irradiation for food commodities has been widely accepted in recent years. Gamma irradiation has been used as a phytosanitary treatment against microbial diseases, insect infestation and food spoilage. The goal of the current study was to determine the lowest possible dose of gamma irradiation that will induce longterm sterility of insects through generations. The effect of four gamma irradiation doses examined were; 20,40, 50 and 70 Gy. Irradiated males were crossed with normal females. For the cowpea beetle Callosobruchus maculatus(F.), adult fecundity, hatchability, adult emergence, sterility% was investigated. 100% adult mortality was achieved by 70 Gy dose. Fecundity, hatchability, number of adults emerged, sterility% were significantly reduced when males exposed to 20, 40, and 50 Gy compared to the control. The effect of parental irradiated males exposed to 20 Gy on F2 generation was also studied. Fecundity, hatchability, number of adult emerged, sterility% were significantly reduced in F2 compared to F1 and control progeny. Interestingly, for F1 generation, the effect of gamma rays on adult emergence% exhibit a hermetic effect response although it was not significant. These results demonstrat that pulse irradiation relying on low-doses of gamma radiation induce inherited semi-sterility through generations and is a very promising phytosanitary food technology for postharvest treatments.Phytosanitary irradiation for food commodities has been widely accepted in recent years. Gamma irradiation has been used as a phytosanitary treatment against microbial diseases, insect infestation and food spoilage. The goal of the current study was to determine the lowest possible dose of gamma irradiation that will induce longterm sterility of insects through generations. The effect of four gamma irradiation doses examined were; 20,40, 50 and 70 Gy. Irradiated males were crossed with normal females. For the cowpea beetle Callosobruchus maculatus(F.), adult fecundity, hatchability, adult emergence, sterility% was investigated. 100% adult mortality was achieved by 70 Gy dose. Fecundity, hatchability, number of adults emerged, sterility% were significantly reduced when males exposed to 20, 40, and 50 Gy compared to the control. The effect of parental irradiated males exposed to 20 Gy on F2 generation was also studied. Fecundity, hatchability, number of adult emerged, sterility% were significantly reduced in F2 compared to F1 and control progeny. Interestingly, for F1 generation, the effect of gamma rays on adult emergence% exhibit a hermetic effect response although it was not significant. These results demonstrat that pulse irradiation relying on low-doses of gamma radiation induce inherited semi-sterility through generations and is a very promising phytosanitary food technology for postharvest treatments

The Association of Lymphocyte count, CRP, D-Dimer, and LDH with Severe Coronavirus Disease 2019 (COVID-19): A Meta-Analysis

Background: The rapid progression of Coronavirus disease 2019 (COVID-19) and its increasing burden on health systems necessitate the identification of parameters of severe infection to help in monitoring, prognoses and development of treatment algorithms. Objectives: This review aims to investigate the association of lymphocyte count, CRP, LDH, and D-Dimer with the severity of COVID-19. Methods: This review was conducted according to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. The databases of MEDLINE/PubMed, WHO-Virtual Health Library (VHL), and ScienceDirect were used for the systematic search. Random effects model was used to estimate the pooled standardized mean differences (SMD) with the corresponding 95% confidence interval (CI), using OpenMeta Analyst software. Results: A total of 11 studies, with 2437 COVID-19 patients, which fulfilled the eligibility criteria were included in the meta-analysis. The analysis revealed that lymphocyte count was significantly lower in patients with the severe form of COVID-19 (SMD = - 1.025, P value <.001). Also, the analysis of SMD showed that patients with severe COVID-19 have a significantly higher serum levels of CRP (SMD = 3.363, P value <.001), D-Dimer (SMD = 1.073, P value <.001), and LDH (SMD = 3.345, P value <.001). Conclusion: Low lymphocyte count and high levels of CRP, LDH, and D-Dimer are associated with severe COVID-19. These laboratory markers could be used as clinical indicators of worsening illness and poor prognosis of COVID-19

Diagnostic efficacy of monoclonal antibody based sandwich enzyme linked immunosorbent assay (ELISA) for detection of Fasciola gigantica excretory/secretory antigens in both serum and stool

<p>Abstract</p> <p>Background</p> <p>This research was carried out to develop a reliable monoclonal antibody (MoAb)-based sandwich enzyme linked immunosorbent assay (ELISA) for the diagnosis of active <it>Fasciola gigantica </it>infection in both serum and stool for comparative purposes.</p> <p>Methods</p> <p>From a panel of MoAbs raised against <it>F. gigantica </it>excretory/secretory antigens (ES Ags), a pair (12B/11D/3F and 10A/9D/10G) was chosen due to its high reactivity and strict specificity to <it>F. gigantica </it>antigen by indirect ELISA.</p> <p>Results</p> <p>The two MoAbs were of the IgG₁and IgG_2asubclasses, respectively. Using SDS-PAGE and EITB, the selected MoAbs recognized 83, 64, 45 and 26 kDa bands of ES Ags. The lower detection limit of ELISA assay was 3 ng/ml. In stool, the sensitivity, specificity and diagnostic efficacy of ELISA was 96%, 98.2 and 97.1%; while in serum they were 94%, 94.6% and 94.3%, respectively. Moreover, a positive correlation was found between ova count in stool of <it>F. gigantica </it>infected patients and the OD readings of ELISA in both stool and serum samples (<it>r </it>= 0.730, p < 0.01 and r = 0.608; p < 0.01, respectively).</p> <p>Conclusions</p> <p>These data showed that the use of MoAb-based sandwich ELISA for the detection of <it>F. gigantica </it>coproantigens in stool specimens was superior to serum samples; it provides a highly efficient, non-invasive technique for the diagnosis of active <it>F. gigantica </it>infection.</p