Evolutionary conservation of influenza A PB2 sequences reveals potential target sites for small molecule inhibitors.

The influenza A basic polymerase protein 2 (PB2) functions as part of a heterotrimer to replicate the viral RNA genome. To investigate novel PB2 antiviral target sites, this work identified evolutionary conserved regions across the PB2 protein sequence amongst all sub-types and hosts, as well as ligand binding hot spots which overlap with highly conserved areas. Fifteen binding sites were predicted in different PB2 domains; some of which reside in areas of unknown function. Virtual screening of ~50,000 drug-like compounds showed binding affinities of up to 10.3 kcal/mol. The highest affinity molecules were found to interact with conserved residues including Gln138, Gly222, Ile529, Asn540 and Thr530. A library containing 1738 FDA approved drugs were screened additionally and revealed Paliperidone as a top hit with a binding affinity of -10 kcal/mol. Predicted ligands are ideal leads for new antivirals as they were targeted to evolutionary conserved binding sites

Water Soluble Cationic Porphyrin Sensor for Detection of Hg2+, Pb2+, Cd2+, and Cu2+

Here we report the sensing properties of the aqueous solution of mesotetra(N-methyl-4-pyridyl)porphine tetrachloride (1) for simultaneous detection of toxic metal ions by using UV-vis spectroscopy. Cationic porphyrin 1 displayed different electronic absorptions in UV-vis region upon interacting with Hg2+, Pb2+, Cd2+, and Cu2+ ions in neutral water solution at room temperature. Quite interestingly, the porphyrin 1 showed that it can function as a single optical chemical sensor and/ or metal ion receptor capable of detecting two or more toxic metal ions, particularly, Hg2+, Pb2+, and Cd2+ ions coexisting in a water sample. Porphyrin 1 in an aqueous solution provides a unique UV-vis sensing system for the determination of Cd2+ in the presence of larger metal ions such as Hg2+, or Pb2+. Finally, the examination of the sensing properties of 1 demonstrated that it can operate as a Cu2+ ion selective sensor via metal displacement from the 1-Hg2+ , 1-Pb2+ , and 1-Cd2+

Methods of using carbon nanotubes as filter media to remove aqueous heavy metals

Although carbon nanotubes (CNTs) are well known to have a strong affinity to various heavy metals in aqueous solution, little research has been dedicated to exploit their use in fixed-bed water treatment systems (e.g., trickling filters). In this work, batch sorption and fixed-bed experiments were conducted to examine the ability of functionalized multi-walled CNTs as filter media to remove two heavy metal ions (Pb2+ and Cu2+) from infiltrating water. Batch sorption experiments confirmed the strong sorption affinity of the CNTs for Pb2+ and Cu2+ in both single and dual metal solution systems. In addition, sonication-promoted dispersion of the CNT particles enhanced their heavy metal sorption capacity by 23.9–32.2%. For column experiments, laboratory-scale fixed-bed columns were packed with CNTs and natural quartz sand by three different packing: layered, mixed, and deposited. While all the three packing methods enhanced the fixed-bed filtering efficiency of Pb2+ and Cu2+ from single and dual metal systems, the CNT-deposited packing method was superior. Although the amount of the CNTs added into the fixed-bed columns was only 0.006% (w/w) of the sand, they significantly improved the fixed-bed’s filtering efficiency of Pb2+ and Cu2+ by 55–75% and 31–57%, respectively. Findings from this study demonstrate that functionalized multi-walled CNTs, together with natural sand, can be used to effectively and safely remove heavy metals from water

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution

In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essential to achieve high peformance. Despite the fact that nucleation plays a key role in controlling the crystal morphology, very little is known about the nucleation and crystal growth processes. Here, we perform metadynamics simulations of nucleation of methylammonium lead triiodide (MAPI) in order to unravel the atomistic details of perovskite crystallization from a $\gamma$-butyrolactone solution. The metadynamics trajectories show that the nucleation process takes place in several stages. Initially, dense amorphous clusters mainly consisting of lead and iodide appear from the homogeneous solution. These clusters evolve into lead iodide (PbI$_{2}$) like structures. Subsequently, methylammonium (MA$^{+}$) ions diffuse into this PbI$_{2}$-like aggregates triggering the transformation into a perovskite crystal through a solid-solid transformation. Demonstrating the crucial role of the monovalent cations in crystallization, our simulations provide key insights into the evolution of the perovskite microstructure which is essential to make high-quality perovskite based solar cells and optoelectronics

Self-trapped states and the related luminescence in PbCl2_2 crystals

We have comprehensively investigated localized states of photoinduced electron-hole pairs with electron-spin-resonance technique and photoluminescence (PL) in a wide temperature range of 5-200 K. At low temperatures below 70 K, holes localize on Pb$^{2+}$ ions and form self-trapping hole centers of Pb$^{3+}$. The holes transfer to other trapping centers above 70 K. On the other hand, electrons localize on two Pb$^{2+}$ ions at higher than 50 K and form self-trapping electron centers of Pb$_2$$^{3+}$. From the thermal stability of the localized states and PL, we clarify that blue-green PL band at 2.50 eV is closely related to the self-trapped holes.Comment: 8 pages (10 figures), ReVTEX; removal of one figure, Fig. 3 in the version

Determination of biosorption mechanism in biomass of agave, using spectroscopic and microscopic techniques for the purification of contaminated water

[Abstract] Lead (Pb2+) and copper (Cu2+) are polluting metals due to their toxicity; however, the extraction of these metals is essential for economic development, so it is important to look for efficient and low-cost alternatives that can remove heavy metals from the various bodies of water. One of the alternatives used in this work is biosorption, for which an agroindustrial waste (epidermis from Agave atrovirens) was used to evaluate the affinity of removal of lead and copper in aqueous solutions; in addition, spectroscopy and microscopy techniques were used to elucidate and corroborate the removal and affinity capacity of the agave epidermis for both metals studied. The optimal pH value for the removal of both metals was 3. The adsorption isotherms yielded a qmax of 25.7 and 8.6 mg/g for lead and copper, respectively. Adjusting to the Langmuir-Freundlich model, the adsorption kinetics were pseudo-second order, and it was found that the equilibrium time was at 140 min. The spectroscopy and microscopy analyses corroborated the affinity between metals and functional groups of the agave, as well as with the elemental analysis, which reported 17.38% of lead and 4.25% of copper.[Resumen] El plomo (Pb2+) y el cobre (Cu2+) son metales contaminantes debido a su toxicidad; sin embargo, la extracción de estos metales es indispensable para el desarrollo económico, por lo que es importante buscar alternativas eficientes y de bajo costo que puedan remover metales pesados de los diversos cuerpos de agua. Una de las alternativas utilizadas en este trabajo es la biosorción, para la cual se utilizó un residuo agroindustrial (epidermis de Agave atrovirens), para evaluar la afinidad de remoción del plomo y cobre en soluciones acuosas; adicionalmente, se emplearon técnicas de espesctroscopía y microscopía que permitieron elucidar y corroborar la capacidad de remoción y afinidad que tuvo la epidermis de A. atrovirens para ambos metales estudiados. El valor óptimo de pH para la remoción de ambos metales fue 3. Las isotermas de adsorción arrojaron una qmax de 25.7 y 8.6 mg/g para el plomo y cobre, respectivamente. Ajustando al modelo de Langmuir-Freundlich, las cinéticas de adsorción resultaron de pseudo-segundo orden, se encontró que el tiempo de equilibrio es a los 140 min. El análisis espectroscópico y microscópico, corroboró la afinidad entre metales y grupos funcionales del agave, así como con el análisis elemental, el cual reportó 17.38% de plomo y 4.25% de cobre

Lead-tellurium oxysalts from Otto Mountain near Baker, California: V. Timroseite, Pb_2Cu_5^(2+)(Te^(6+)O_6)_2(OH)_2, and paratimroseite, Pb_2Cu_4^(2+)(Te^(6+)O_6)_2(H_2O)_2, two new tellurates with Te-Cu polyhedral sheets

Timroseite, Pb_2Cu_5^(2+)(Te^(6+)O_6)_2(OH)_2, and paratimroseite, Pb_2Cu_4^(2+)(Te^(6+)O_6)_2(H_2O)_2, are two new tellurates from Otto Mountain near Baker, California. Timroseite is named in honor of Timothy (Tim) P. Rose and paratimroseite is named for its relationship to timroseite. Both new minerals occur on fracture surfaces and in small vugs in brecciated quartz veins. Timroseite is directly associated with acanthite, cerussite, bromine-rich chlorargyrite, chrysocolla, gold, housleyite, iodargyrite, khinite-4O, markcooperite, ottoite, paratimroseite, thorneite, vauquelinite, and wulfenite. Paratimroseite is directly associated with calcite, cerussite, housleyite, khinite-4O, markcooperite, and timroseite. Timroseite is orthorhombic, space group P2_1nm, a = 5.2000(2), b = 9.6225(4), c = 11.5340(5) Å, V = 577.13(4) Å^3, and Z = 2. Paratimroseite is orthorhombic, space group P2_12_12_1, a = 5.1943(4), b = 9.6198(10), c = 11.6746(11) Å, V = 583.35(9) Å^3, and Z = 2. Timroseite commonly occurs as olive to lime green, irregular, rounded masses and rarely in crystals as dark olive green, equant rhombs, and diamond-shaped plates in subparallel sheaf-like aggregates. It has a very pale yellowish green streak, dull to adamantine luster, a hardness of about 2 1/2 (Mohs), brittle tenacity, irregular fracture, no cleavage, and a calculated density of 6.981 g/cm^3. Paratimroseite occurs as vibrant "neon" green blades typically intergrown in irregular clusters and as lime green botryoids. It has a very pale green streak, dull to adamantine luster, a hardness of about 3 (Mohs), brittle tenacity, irregular fracture, good {001} cleavage, and a calculated density of 6.556 g/cm^3. Timroseite is biaxial (+) with a large 2V, indices of refraction > 2, orientation X = b, Y = a, Z = c and pleochroism: X = greenish yellow, Y = yellowish green, Z = dark green (Z > Y > X). Paratimroseite is biaxial (–) with a large 2V, indices of refraction > 2, orientation X = c, Y = b, Z = a and pleochroism: X = light green, Y = green, Z = green (Y = Z >> X). Electron microprobe analysis of timroseite provided PbO 35.85, CuO 29.57, TeO_3 27.75, Cl 0.04, H_2O 1.38 (structure), O≡Cl –0.01, total 94.58 wt%; the empirical formula (based on O+Cl = 14) is Pb_(2.07) Cu^(2+)_(4.80)Te^(6+)_(2.04)O_(12)(OH)_(1.98)Cl_(0.02). Electron microprobe analysis of paratimroseite provided PbO 36.11, CuO 26.27, TeO_3 29.80, Cl 0.04, H_2O 3.01 (structure), O≡Cl –0.01, total 95.22 wt%; the empirical formula (based on O+Cl = 14) is Pb_(1.94)Cu^(2+)_(3.96)Te^(6+)_(2.03)O_(12)(H_2O)_(1.99)Cl_(0.01). The strongest powder X-ray diffraction lines for timroseite are [d_(obs) in Å (hkl) I]: 3.693 (022) 43, 3.578 (112) 44, 3.008 (023) 84, 2.950 (113) 88, 2.732 (130) 100, 1.785 (multiple) 33, 1.475 (332) 36; and for paratimroseite 4.771 (101) 76, 4.463 (021) 32, 3.544 (120) 44, 3.029 (023,122) 100, 2.973 (113) 48, 2.665 (131) 41, 2.469 (114) 40, 2.246 (221) 34. The crystal structures of timroseite (R_1 = 0.029) and paratimroseite (R_1 = 0.039) are very closely related. The structures are based upon edge- and corner-sharing sheets of Te and Cu polyhedra parallel to (001) and the sheets in both structures are identical in topology and virtually identical in geometry. In timroseite, the sheets are joined to one another along c by sharing the apical O atoms of Cu octahedra, as well as by sharing edges and corners with an additional CuO_5 square pyramid located between the sheets. The sheets in paratimroseite are joined only via Pb-O and H bonds