Regression Analysis on the Chemical Descriptors of a Selected Class of DPP4 Inhibitors

The activity of a selected class of DPP4 inhibitors was assessed using quantum-chemical and physical descriptors. Using multiple linear regression model, it was found that ΔE, LUMO energy, dipole, area, volume, molecular weight and ΔH are the significant descriptors that can adequately assess the activity of the compounds. The model suggests that bulky and electrophilic inhibitors are desired. Furthermore a pair interaction between ΔE and dipole as well as for LUMO energy and dipole were determined as well. It is expected that the information derived herein will be beneficial for future design and development of DPP4 inhibitors. Key words: Multiple Linear Regression; Molecular Descriptors; 2D-QSAR; DPP4 Inhinitor

Synthesis of geopolymer spheres with photocatalytic activity

Geopolymer is an emerging “green” cementitious material which has a potential to valorize waste such as rice hull ash (RHA). Geopolymer is a kind of alkali-activated material which forms from the reaction of alumino-silicates in an alkaline solution. This study uses RHA as the raw material for alkaline activator while metakaolin (MK) serves as a geopolymer precursor to synthesize the so-called geopolymer sphere. Then its capacity as a porous matrix was explored upon incorporation of TiO2 nanomaterial using horizontal vapor phase growth (HVPG) technique to enhance its photocatalytic property. Indication suggests that the synthesized MK-geopolymer spheres activated with RHA-based water glass solution (WGS) were comparable to that of commercial WGS. Furthermore, the geopolymer spheres were successfully coated with TiO2 in the form of nanocrystals. Its photocatalytic activity was evaluated in terms of methylene blue degradation. This material’s potential environmental application for water purification and wastewater treatment will be investigated for future works

Preparing for Shortages of Future COVID-19 Drugs: A Data-Based Model for Optimal Allocation

Drugs for the treatment of Covid-19 are currently beign tested, and those that are apporved for use are likely to be in short supply due to the global scale of the pandemic. This policy brief proposes a model for optimally allocating future Covid-19 drugs to patients to minimize deaths under conditions of resource scarcity. A linear programming model is developed that estimates the potential number of deaths that may result from Covid-19 under two scenarios: with antivirals and without antivirals. It takes into account patient risk level, the severity of their symptoms, resource availability in hospitals (i.e. hospital beds, critical care units, ventilators), observed mortality rates, and share of the Philippine population. Based on simulations, the model can make actionable recommendations on how to prioritize the allocation of the drugs

Electronic structure mechanism of axial ligands on itinerant electrons and negative magnetoresistance in axially-ligated iron(III) phthalocyanine molecular conductors

Partially-oxidized Iron(III) phthalocyanine (FeIIIPc) with axial CN or Br ligands are molecular conductors with giant negative magnetoresistance. Electron conduction occurs via intermolecular overlapping of Pc π-orbitals, while negative magnetoresistance is brought about by intramolecular interaction between Fe-d and Pc-π orbitals. Aside from permitting sliπ-stacked solid-state arrangement, axial ligands can further enhance the π-d interaction of FeIII(Pc) depending on the strength of ligand field energies that proportionally leads to larger negative magnetoresistance. However, the strong ligand field of CN results in conductivity reduction due to the π-accepting nature of the ligand which enhances electron gradient in the oxidized Fe3+, thereby localizing itinerant electrons in Pc, as evidenced by charge transfers between Fe-d and CN-π orbitals. In contrast, the π-donating nature of Br ligands complements the electron deficiency of Fe3+, resulting in the delocalization of itinerant electrons in the Pc system, thus creating a highly conducting molecular system with giant negative magnetoresistance. © 2018 Oriental Scientific Publishing Company. All rights reserved

Do Social Media Posts Influence Consumption Behavior towards Plastic Pollution?

The continuous generation of plastic wastes is one of the most serious environmental problems that we are facing. Information campaigns have been used to encourage people to reduce plastic consumption. Moreover, social media has become the most prevalent and influential form of communication in this current era. This study seeks to analyze the influence of social media on consumer behavior towards plastic products. The survey includes 213 individual observations wherein four information posts that represent the overall facets of plastic usage problem were presented. These scenarios include (1) a general information post on sachet use, (2) an information post discouraging use of plastic bottles in celebration of zero waste month, (3) an information post on the adverse health effects of plastic food storage and (4) an information post on the harmful effects of plastic use to marine life and its indirect effect to human health. Results show that, prior to any information, most participants consume products in plastic packaging except for the usage of single-use plastic containers for storing food. For the first three scenarios, it has been found that social media intensifies the probability of avoiding plastic consumption when the likelihood on the involvement of self-interest on the topic, as well as the ability to read the link attached to the post, increases. However, for the scenario that shows harmful effects of plastic use to marine life, the probability of avoiding the use of plastic packaged products after seeing the post is only affected by the likelihood that the respondent will recommend the link to friends or network. This study establishes that social media can effectively influence consumer behavior towards plastic consumption if the information presented are from confirmed studies that can easily translate to results based on their own action and has a direct impact on their health. The contrasting findings based on the different scenarios can be used as palettes in constructing modulated social media posts that can effectively influence consumer behavior towards reducing plastic pollution

Utilization of Coal Fly Ash and Rice Hull Ash as Geopolymer Matrix-cum-Metal Dopant Applied to Visible-Light-Active Nanotitania Photocatalyst System for Degradation of Dye in Wastewater

Geopolymer (GP) spheres made from coal fly ash (FA) and rice hull ash (RHA) waste products are utilized as both support matrix and dopant applied to titania (TiO2) photocatalyst for organic dye degradation in wastewater. Processing of FA and RHA via suspension-solidification method resulted in GP spheres with nanoporous morphology. The nanocrevices enabled low-energy sol-gel TiO2 coating technique because they served as anchoring sites on the geopolymer surface that favored rigidity and larger surface area. The GP-TiO2 system has been characterized by infrared spectroscopy, X-ray diffraction and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy. Diffuse reflectance spectroscopy revealed a narrowing of the GP-TiO2 system optical band gap due to the interaction of metal dopants contained in RHA and FA with TiO2, thus making the GP-TiO2 system a visible-light-active photocatalyst, as confirmed by methylene blue dye degradation measured through UV-Vis spectroscopy

Crystal structure of ruthenium phthalocyanine with diaxial monoatomic ligand: Bis(triphenylphosphine)iminium dichloro(phthalocyaninato(2-)) ruthenium(III)

Axially-ligated iron phthalocyanines have been found to be good molecular conductors with giant negative magnetoresistance (GNMR) which originates from a strong intramolecular π-d interaction between the metal and phthalocyanine. Ab initio theoretical calculations showed that substitution of ruthenium into the phthalocyanine complex would result in a significant increase in the π-d interaction of the system, potentially intensifying GNMR. This paper presents the crystal preparation and X-ray structural characterization of bis(triphenylphosphine)iminium dichloro(phthalocyaninato(2-))ruthenium(III), PNP [Ru III(Pc 2-)Cl 2]. It is observed that [ Ru III(Pc 2-)Cl 2] system has a symmetric planar RuPc unit with perpendicular axial ligands which results in a unidirectional and uniform solid-state arrangement, suitable for π-d interaction-based molecular conductors with potentially exceptional GNMR. © 2013 Derrick Ethelbhert Yu et al

Utilization of coal fly ash and rice hull ash as geopolymer matrix-cum-metal dopant applied to visible-light-active nanotitania photocatalyst system for degradation of dye in wastewater

© 2020 by the authors. Licensee MDPI, Basel, Switzerland. Geopolymer (GP) spheres made from coal fly ash (FA) and rice hull ash (RHA) waste products are utilized as both support matrix and dopant applied to titania (TiO2) photocatalyst for organic dye degradation in wastewater. Processing of FA and RHA via suspension-solidification method resulted in GP spheres with nanoporous morphology. The nanocrevices enabled low-energy sol-gel TiO2 coating technique because they served as anchoring sites on the geopolymer surface that favored rigidity and larger surface area. The GP-TiO2 system has been characterized by infrared spectroscopy, X-ray diffraction and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy. Diffuse reflectance spectroscopy revealed a narrowing of the GP-TiO2 system optical band gap due to the interaction of metal dopants contained in RHA and FA with TiO2, thus making the GP-TiO2 system a visible-light-active photocatalyst, as confirmed by methylene blue dye degradation measured through UV-Vis spectroscopy

Impact of online-based information and interaction to proenvironmental behavior on plastic pollution

The impact of virtual dissemination and interaction through online-based plastics sustainability groups is analyzed through its effect on behavior of consumers. The assessment was done through an online general population survey that yielded 213 respondents who are interested or conscious about plastic pollution, of which, 40 respondents are part of online proenvironmental behavior communities. Results yielded that upon exposure to interactive and dynamic information sharing which is the usual nature of online proenvironmental behavior communities, the respondents generally registered more positive outlook and intent towards their future plastic consumption. Moreover, actual proenvironmental behavioral practices on plastics sustainability and recycling recorded an overall increase after joining online proenvironmental behavior communities. This study considers seven different proenvironmental behavior practices and has found that on average, there is a 12.86 percentage point increase in respondents who practice these either often or always, with very high compliance rates for waste segregation (70%), reuse plastic packaging (80%), bring your own bag (82.5%), and bring your own water bottle (90%). Thus, it can be concluded that online proenvironmental behavior communities can be an effective avenue for plastics sustainability advocacies, as proenvironmental behavioral change could be an outcome of value co-creation emanating from moral identity and value theory, which may as well be derived virtually

Microwave-assisted conversion of simple sugars and waste coffee grounds into 5-Hydroxymethylfurfural in a highly aqueous DMSO solvent system catalyzed by a combination of Al(NO3)3 and H2SO4

5-Hydroxymethylfurfural (HMF), an organic platform chemical, used as a precursor of various industrial chemicals, was synthesized from waste coffee grounds (WCG), glucose, and fructose, using Al(NO3)3 and H2SO4 as catalysts, in a highly aqueous binary solvent system consisting of water and dimethyl sulfoxide (DMSO) and a conventional microwave as the heating system. The effect of tuning the water/DMSO ratio was first studied. Results showed that the highest HMF yield can be obtained using 6:4, 5:5, and 7:3 water/DMSO ratios for WCG, glucose, and fructose, respectively. A response surface methodology was also employed to determine the interactions among catalyst loading, reaction time, and microwave power and their effects HMF yield. Yields of up to 13.65% (WCG), 28.50% (glucose), and 60.8% (fructose) were observed. This study demonstrates the use of WCG as an HMF precursor and the tuning of several experimental factors to increase the HMF yield from simple sugars and WCG. © 2019 American Chemical Society