Development of a suitable recombinant peptide vaccine against pathogens requires designing of effective immunogenic polypeptide taking various aspects and complexity of immune-response into ...consideration. Implementing SARS-CoV-2 spike glycoprotein (S-protein) and RNA-dependent RNA polymerase (RdRp) as model targets, in this study, we outline and assess a strategy for in silico recombinant vaccine designing. After mapping the linear B-cell epitopes and MHC1-binding T-cell epitopes six epitopes were sorted from each of the proteins on the basis of extent of residue-conservancy among three types of coronaviruses namely SARS-CoV-2, SARS-CoV and MERS-CoV. Each of the selected epitopes were profiled for their pro-inflammatory potential through molecular docking analysis with surface bound Toll-like receptors, namely TLR2, TLR4 and TLR5. Based on a custom scoring function, the epitopes were ranked for highest and least pro-inflammatory potential. Segments of Spike and RdRp harboring such epitopes were combined using linkers to design immunogenic recombinant polypeptide. Antigenicity and allergenicity of each of the combination was scored; and the best fitting one was docked against TLR2, TLR4 and TLR5 for assessing pro-inflammatory potential. Codon optimization and in silico cloning in expression vector indicated that the designed peptide can be satisfactorily expressed in bacteria, reinforcing the viability of the strategy in identification and designing of potential immunogens.
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, UILJ, UKNU, UL, UM, UPUK
Physiochemical properties such as density, viscosity, interfacial tension (IFT) and phase disengagement time (PDT) were measured after subjecting tri-iso-amyl phosphate (TiAP)-based solvent systems ...to hydrolytic treatment at 40 and 50°C, for 400 h. The change in viscosity between the degraded and fresh solvent was significant compared with the change in density, which could be due to the formation of intermediate compounds susceptible to hydrogen bonding. The marginal variation in the IFT values even after accelerated treatment and the absence of any new class of compounds after treatment, as evidenced by FTIR spectral analysis, revealed that the solvent exhibited good thermal and chemical stability.
Angiogenesis is an important biological process associated with plethora of physiological and patho-physiological conditions. Recent data suggests that fine balance between anti-angiogenic microRNA ...(miRNA) and pro-angiogenicmiRNA drive the process of neovascularization. Many of these miRNAs act via G-protein coupled receptor (GPCR) which regulates diverse physiological processes including angiogenesis. Aberrant GPCR expression and signaling through G-protein often results into uncontrolled angiogenesis, tumor development and metastasis. In this review, we discuss the new emerging insights of GPCR-miRNA network and their interaction in angiogenic pathways leading to the cancer progression. Alongside we have focused on the GPCR mediated angiogenic processes which are controlled by anti-angiogenicmiRNAs and the influence of deregulation of these miRNAs on cancer angiogenesis. Through an extensive literature survey, we identified 7 distinct miRNAs, which are playing important role in regulating angiogenesis. Through network analysis with predicted targets for reported miRNAs and pathway enrichment, 25 major cell signaling pathways associated with tumor-angiogenesis could be identified, further reinforcing the relevance of the miRNAs in the process.
N2, can do: Converting the refractory molecule N2 into synthetic chemicals is thermodynamically preferred when the derivatizing reactant is a “high‐energy molecule”, one with a positive enthalpy of ...formation. Alkynes and allenes are thus targeted for this purpose (see scheme), and a range of likely products are identified, especially those with NN bonds, including bipyrroles.
Constraining alternatives to the Kerr black hole Shaikh, Rajibul; Pal, Kunal; Pal, Kuntal ...
Monthly notices of the Royal Astronomical Society,
09/2021, Letnik:
506, Številka:
1
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ABSTRACT
The recent observation of the shadow of the supermassive compact object M87* by the Event Horizon Telescope (EHT) collaboration has opened up a new window to probe the strong gravity regime. ...In this paper, we study shadows cast by two viable alternatives to the Kerr black hole, and compare them with the shadow of M87*. The first alternative is a horizonless compact object (HCO) having radius r0 and exterior Kerr geometry. The second one is a rotating generalization of the recently obtained one parameter (r0) static metric by Simpson and Visser. This latter metric, constructed using the Newman–Janis algorithm, is a special case of a parametrized rotating non-Kerr geometry obtained by Johannsen. Here, we constrain the parameter r0 of these alternatives using the results from M87* observation. We find that, for the mass, inclination angle and the angular diameter of the shadow of M87* reported by the EHT collaboration, the maximum value of the parameter r0 must be in the range 2.54r+ ≤ r0, max ≤ 3.51r+ for the dimensionless spin range 0.5 ≤ a* ≤ 0.94, with r+ being the outer horizon radius of the Kerr black hole at the corresponding spin value. We conclude that these black hole alternatives having r0 below this maximum range (i.e. r0 ≤ r0, max) is consistent with the size and deviation from circularity of the observed shadow of M87*.
The oxidation of coordinated phosphine of square planar Ni(II) complexes by peroxide proceeded via oxidative addition of peroxide at Ni center followed by the reductive elimination of phosphine oxide ...passing through an intermediate of NiIV(OH)2 complex.
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A tetranuclear Ni-complex of (NiL)4 (1) (whereH2L = (E)-2-(((2-mercaptophenyl)imino)methyl)-6-methoxyphenol) was synthesized and fully characterized. The solvent dependent behaviour of 1 showed the existence of monomeric species which was well explained using several spectroscopic evidences. Compound NiL(PPh3) (2) and LNi(dppe)NiL (3) were synthesized by the reaction of 1 with respective phosphine in acetone (dppe = (Ph2PCH2CH2PPh2). All Ni-complexes were characterized by x-ray structure analysis and other spectroscopic techniques like 1H NMR, positive-ion ESI etc. The electrochemical responses for all Ni-complexes were explained. The reactivity of 2 and 3 with H2O2 and tBuOOH were explored in homogenous solution which identified that coordinated phosphine group at Ni(II) centre was oxidized and the reaction was preceded via oxygen atom transfer (OAT) reaction. The mechanism of OAT reaction of 2 with H2O2was proposed based on the detection of the intermediates using several possible spectroscopic tools and density functional theory (DFT) calculation approaches which demonstrated the highly exothermic nature of overall reaction (ΔGsol = -85.3 Kcal mol−1) and the reaction pathway involved the oxidative addition of H2O2 at Ni(II) center to form an intermediate Ni(IV)(OH)2 complex (INT1) followed by the reductive elimination of O = PPh3 occurred.
Two synthetic protocols, a salt metathesis reaction and a direct metalation, were developed for preparing 1,4-diaza-1,3-butadiene complexes of barium, strontium, and calcium, in which ...1,4-diaza-1,3-butadiene serves as a dianionic or monoanionic ligand. A salt metathesis reaction of BaI2 with the dipotassium salt of N,N′-bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene (1; abbreviated (Dip)2DAD) afforded the iodide-bridged dinuclear complex K((Dip)2DAD)(THF)2Ba(μ-I)(THF)22 (2) bearing a dianionic ene-diamide ligand, while the reaction of MI2 (M = Sr, Ca) with the dipotassium salt of 1 gave the mononuclear complexes M((Dip)2DAD)THF4 (4, M = Sr; 5, M = Ca). A direct metalation reaction of barium powder with (Dip)2DAD in the presence of iodine (10 mol%) afforded an iodide-bridged dinuclear complex, Ba((Dip)2DAD)(μ-I)(THF)22 (3), in which (Dip)2DAD coordinates as a monoanionic ligand to the barium center, as was evident from the X-ray analysis and the EPR spectral data. The products from the direct metalation reaction of Sr and Ca powders with 1 in the presence of a catalytic amount of iodine (1 mol%) resulted in the formation of mononuclear complexes 4 and 5 bearing the dianionic ene-diamide DAD ligand.
Complexes analogous to the active site of dissimilatory nitrate reductase from Desulfovibrio desulfuricans are synthesized. The hexacoordinated complexes PPh4MoIV(PPh3)(SR)(mnt)2 (R = −CH2CH3 (1), ...−CH2Ph (2)) released PPh3 in solution to generate the active model cofactor, {MoIV(SR)(mnt)2}1−, ready with a site for nitrate binding. Kinetics for nitrate reduction by the complexes 1 and 2 followed Michaelis−Menten saturation kinetics with a faster rate in the case of 1 (V Max = 3.2 × 10−2 s−1, K M = 2.3 × 10−4 M) than that reported earlier (V Max = 4.2 × 10−3 s−1, K M = 4.3 × 10−4 M) ( Majumdar A. ; Pal K. ; Sarkar S. J. Am. Chem. Soc. 2006, 128, 4196–4197 ). The oxidized molybdenum species may be reduced back by PPh3 to the starting complex, and a catalytic cycle involving Bu4NNO3 and PPh3 as the oxidizing and reducing substrates, respectively, is established with the complexes 1 and 2. Isostructural complexes, Et4NMoIV(PPh3)(X)(mnt)2 (X = −Br (3), −I (4)) did not show any reductive activity toward nitrate. The selectivity of the thiolate ligand for the functional activity and the cessation of such activity in isostructural halo complexes demonstrate the necessity of thiolate coordination. Electrochemical data of all these complexes correlate the ability of the thiolated species for such oxotransfer activity. Compounds 1 and 2 are capable of reducing substrates like TMANO or DMSO, but after the initial 15–20% conversion, the product trimethylamine or dimethylsulfide formed interacts with the active parent complexes 1 and 2 thereby slowing down further oxo-transfer reaction similar to feedback type reactions. From the functional nitrate reduction, the molybdenum species finally reacts with the nitrite formed leading to nitrosylation similar to the NO evolution reaction by periplasmic nitrate reductase from Pseudomonas dentrificans. All these complexes (1– 4) are characterized structurally by X-ray, elemental analysis, electrochemistry, electronic, FT-IR, mass and 31P NMR spectroscopic measurements.
Conformal Fisher information metric with torsion Pal, Kunal; Pal, Kuntal; Sarkar, Tapobrata
Journal of physics. A, Mathematical and theoretical,
08/2023, Letnik:
56, Številka:
33
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Abstract
We consider torsion in parameter manifolds that arises via conformal transformations of the Fisher information metric, and define it for information geometry of a wide class of physical ...systems. The torsion can be used to differentiate between probability distribution functions that otherwise have the same scalar curvature and hence define similar geometries. In the context of thermodynamic geometry, our construction gives rise to a new scalar—the torsion scalar defined on the manifold, while retaining known physical features related to other scalar quantities. We analyse this in the context of the Van der Waals and the Curie–Weiss models. In both cases, the torsion scalar has non trivial behaviour on the spinodal curve. We also briefly comment on the one dimensional classical Ising model and show that the torsion scalar diverges exponentially near criticality.
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