Montmorillonite K-10 Clay Catalysed Glycosidation of 1-O-Acetyl-2,3-dideoxy-dl-pent-2-enopyrano-4-ulose

The O-glycosidation reaction of 1-O-acetyl-2,3-dideoxy-DL-pent-2-enopyran - 4 -ulose catalysed by the environmentally accepted and inexpensive industrial catalyst Montmorillonite K-10 clay with variety of alcohols in high yield is reported.     

P2O5-Promoted Efficient and Diastereoselective Synthesis of Substituted 5-Methylene-dihydropyran-2,6-diones and 3-Methylene-3,4-dihydropyran-2-ones

A simple, efficient, and diastereoselective synthesis of 5-methylene-dihydropyran-2,6-diones and 3-methylene-3,4-dihydropyran-2-ones from substrates afforded by the S_N2 reaction between the acetyl derivatives of the Baylis–Hillman adducts and methylacetoacetate or acetylacetone or benzoyl acetone via saponification followed by P₂O₅-mediated cyclization is described.     

A New Route for the Synthesis of Dialkyl Tellurides and Dialkyl Ditellurides

Sodium cleaves elemental tellurium, Te_X, quantitatively to Te^2– ₂ and Te^2- in anhydrous tetrahydrofuran in the presence of catalytic amounts of naphthalene. Subsequent addition of alkylating agent affords dialkyl tellurides and dialkyl ditellurides in excellent yields.     

Nanostructured Materials Synthesis in a Mixed Surfactant Mesophase

The mixed surfactant system of bis (2-ethylhexyl) sodium sulfosuccinate (AOT) and α-phosphatidylcholine (lecithin) forms a rigid gel-like mesophase in the presence of equal volumes of water and a hydrocarbon (isooctane). Small angle neutron scattering (SANS) results indicate that these structures undergo transitions from columnar hexagonal geometries to lamellar geometries depending on the water content and/or the temperature. The system is used to synthesize nanostructured ceramics (silica) in the aqueous microphase. Interpenetrating networks of poly-(hydroxyethylmethacrylate) and poly(styrene) are also synthesized using the aqueous microphase to support the water soluble monomer (hydroxyethyl methacrylate) and the organic microphase (styrene). SANS results indicate that the template structure is maintained during materials synthesis.     

Approximation by the Complex form of a Link Operator Between the Phillips and the Szász–Mirakjan Operators

Results in Mathematics - The link operator $${P_{\alpha}^\rho(f,x)=\sum_{k=1}^\infty s_{\alpha,k}(x)\int_0^\infty \theta_{\alpha,k}^\rho(t)f(t)dt+e^{-\alpha x}f(0)}$$ , $${\alpha, \rho >...     

Anaerobic biological treatment of dye bearing water in anaerobic sequencing batch reactor: Performance and kinetics studies

Textile and dye industries are main sources of dye bearing effluent. In present studies the anaerobic biological degradation of Acid Red 3BN dye water (AR3BNDW) and mixed dye water (MDW) for reduction of color and COD were studied in sequential batch reactor (SBR). The sludge as sources of microorganism was arranged from maize processing bio methanation wastewater treatment plant, which was acclimatized for treatment of AR3BNDW and MDW. After the acclimatization, dyes degradation were studied in SBR At optimum operation condition of hydraulics retention time (HRT) = 2.5 d, and treatment time (t_R) = 16 h, AR3BNDW have gone maximum 87% color reduction of 500 mg/L dye, and 82.8% COD reduction of 380 mg/L COD. At same operating condition, 84.5% color reduction of 500 mg/L dye, and 79.42% COD reduction of 413 mg/L COD achieved for MDW. The second order Grau model was fitted well for COD and dye reductions. The kinetics parameter were evaluated for both the dye water.     

Comprehensive quantum chemical calculations and molecular docking analysis of uracil mustard by first principle

Uracil mustard belongs to the nitrogen mustard family and is primarily used in anticancer drugs. The research that follows, investigates many quantum chemical features such as the computation of global minimum energies with no negative wavenumber values using the Density Functional Theory (DFT) with Becke three functional and 6-311G (d, p)/6–311++G (d, p) basis sets. All the vibrational modes have been calibrated and justified in comparison to their experimental counterparts. Mustard's polarizability and hyperpolarizability components, Natural Bond Analysis (NBO), electronic properties, Fukui function analysis, various global parameters, Quantum Theory of Atoms In Molecule (QTAIM) analysis, ADMET analysis, and docking analysis have all been investigated using the same theory and basis sets, indicating its biochemical significance. The biological activity of the molecule is reported by using PASS software. The Full fitness score and binding affinity parameters are utilized to determine the binding strength with 6cq3 protein. The acidity of the title molecule is calculated in water solvent by polarizable continuum model (PCM) solvent effects (estimated in water). The HOMO, LUMO, and MESP plots are used to explore the nature of binding and surfaces. The Fukui functions are computed using Mulliken atomic charges for neutral atoms, cations, and anions. The Ultraviolet–visible (UV–vis) of the molecule is computed employing the TD-DFT method.     

Acrylation of biomass: A review of synthesis process: Know-how and future application directions

Over the years, eco-friendly raw biomass is being investigated to develop novel green monomer and oligomer components for sustainable polymer materials synthesis. The use of naturally obtained biomass can reduce the dependence on petrochemical suppliers and the impact of petroleum prices. Polymer materials obtained from biomass are a competitive alternative comparing with those made from petrochemicals. Domestically and industrially used vegetable oil derivatives are considered widely available, while cellulose derivatives are the most abundant natural polymers. Biobased acrylic polymers developed from vegetable oils and cellulose are very popular nowadays. Using acrylic derivatives of vegetable oils and cellulose as naturally obtained materials leads to long-lasting biopolymers with a wide range of high exploitation properties and applications. The characteristics of vegetable oil- and cellulose-based acrylate resins of high-biorenewable carbon content are suitable for industrial application, while their role is still underestimated. A brief analysis of biomass-derived biopolymer resin compositions, properties, and applications is critically outlined herein.     

Atomistic De-novo Inhibitor Generation-Guided Drug Repurposing for SARS-CoV-2 Spike Protein with Free-Energy Validation by Well-Tempered Metadynamics

Computational drug design is increasingly becoming important with new and unforeseen diseases like COVID-19. In this study, we present a new computational de novo drug design and repurposing method and applied it to find plausible drug candidates for the receptor binding domain (RBD) of SARS-CoV-2 (COVID-19). Our study comprises three steps: atom-by-atom generation of new molecules around a receptor, structural similarity mapping to existing approved and investigational drugs, and validation of their binding strengths to the viral spike proteins based on rigorous all-atom, explicit-water well-tempered metadynamics free energy calculations. By choosing the receptor binding domain of the viral spike protein, we showed that some of our new molecules and some of the repurposable drugs have stronger binding to RBD than hACE2. To validate our approach, we also calculated the free energy of hACE2 and RBD, and found it to be in an excellent agreement with experiments. These pool of drugs will allow strategic repurposing against COVID-19 for a particular prevailing conditions.