Computational-Driven Epitope Verification and Affinity Maturation of TLR4-Targeting Antibodies

Toll-like receptor (TLR) signaling plays a critical role in the induction and progression of autoimmune diseases such as rheumatoid arthritis, systemic lupus erythematous, experimental autoimmune encephalitis, type 1 diabetes mellitus and neurodegenerative diseases. Deciphering antigen recognition by antibodies provides insights and defines the mechanism of action into the progression of immune responses. Multiple strategies, including phage display and hybridoma technologies, have been used to enhance the affinity of antibodies for their respective epitopes. Here, we investigate the TLR4 antibody-binding epitope by computational-driven approach. We demonstrate that three important residues, i.e., Y328, N329, and K349 of TLR4 antibody binding epitope identified upon in silico mutagenesis, affect not only the interaction and binding affinity of antibody but also influence the structural integrity of TLR4. Furthermore, we predict a novel epitope at the TLR4-MD2 interface which can be targeted and explored for therapeutic antibodies and small molecules. This technique provides an in-depth insight into antibody–antigen interactions at the resolution and will be beneficial for the development of new monoclonal antibodies. Computational techniques, if coupled with experimental methods, will shorten the duration of rational design and development of antibody therapeutics.     

Gurum Seeds: A Potential Source of Edible Oil

Cucurbitaceae family seeds are mostly discarded as agro-industrial wastes. Gurum (Citrullus lanatus var. colocynthoide) is an underutilized wild cucurbit plant, closely related to desert watermelon, which is grown abundantly in some African countries. Gurum seeds can play a significant role in health and nutrition due to their high oil content. This review describes the nutritional composition of gurum seeds and their oil profile. Gurum seeds are a good source of oil (27–35.5%), fiber (26–31%), crude protein (15–18%), and carbohydrates (14–17%). Gurum seeds oil is extracted by supercritical CO₂ (SFE), screw press, and solvent extraction techniques. The gurum seeds oil is composed of unsaturated fatty acids with a high proportion of linoleic acid (C18:2) and oleic acid (C18:1). Gurum seeds oil contains various bioactive compounds, such as tocopherols, phytosterols, and polyphenols. It is reported that solvent extraction gives a higher yield than the screw press and SFE, but the SFE is preferred due to safety issues. More studies are required for producing better quality gurum seeds oil by using novel extraction techniques that can increase oil yield.     

Correction to: Bismuth Yttrium Oxide (Bi3YO6), A New Electrode Material For Asymmetric Aqueous Supercapacitors

Journal of Inorganic and Organometallic Polymers and Materials - The original version of this article unfortunately contained mistakes. In line 9 of the abstract, 5% should read as 2%. The...     

Thermoelectric properties of SbNCa3 and BiNCa3 for thermoelectric devices and alternative energy applications

Thermoelectric properties of two antiperovskites SbNCa₃ and BiNCa₃ are calculated using first principles calculations. High values of Seebeck coefficients are observed for these materials. Electrical and thermal conductivities are also calculated. Increase in thermal conductivity and decrease in electrical conductivity are found with increasing temperature. The maximum values of thermal conductivity are 92×10¹⁴  W/m K s and 88×10¹⁴  W/m K s for SbNCa₃ and BiNCa₃ respectively at a temperature of 900 K. The peak values of 5×10²⁰/Ω m s and 5.2×10²⁰/Ω m s are achieved for n-type SbNCa₃ and BiNCa₃ respectively at a temperature of 300 K. Figure of merit is achieved for these materials at room temperature which shows that these materials can be useful for thermoelectric devices and alternative energy sources.     

Towards a distributed multi-agent framework for shared resources scheduling

Nowadays, manufacturers have to share some of their resources with partners due to the competitive economic environment. The management of the availability periods of shared resources causes a problem because it is achieved by the scheduling systems, which assume a local environment where all resources are on the same site. Therefore, distributed scheduling with shared resources is an important research topic. In this communication, we introduce the architecture and behaviour of DSCEP framework (Distributed, Supervisor, Customer, Environment, and Producer) under shared resources situation with disturbances. We are using a simple example of manufacturing system to illustrate the ability of DSCEP framework to solve the shared resources scheduling problem in complex systems.     

Asymmetric Sharpless epoxidation of 13S‐hydroxy‐ 9Z, 11E‐octadecadienoic acid (13S‐HODE)

The asymmetric Sharpless epoxidation of methyl 13S‐hydroxy‐9Z, 11E‐octadeca‐dienoate (13S‐HODE, 1 ) with tert‐butyl hydroperoxide (TBHP) catalysed by titanium tetraisopropoxide {Ti(ⁱOPr)₄} in the presence of L(+)‐diisopropyl tartrate (L‐DIPT) gave methyl 13S‐hydroxy‐11S, 12S‐epoxy‐9Z‐octadecenoate 2 (erythro isomer) in 84% diastereomeric excess (de). The epoxidation of 1 with TBHP catalysed by Ti(ⁱOPr)₄ in the presence of D(‐)‐DIPT yielded methyl 13S‐hydroxy‐11RR12R‐epoxy‐9Z‐octadecenoate (threo isomer) 3 in 76% de.     

Internal structure of coalitions in competitive and altruistic graphical coalitional games

This paper introduces a certain graphical coalitional game where the internal topology of the coalition depends on a prescribed communication graph structure among the agents. The game Value Function is required to satisfy four Axioms of Value. These axioms make it possible to provide a refined study of coalition structures on graphs by defining a formal graphical game and by assigning a Positional Advantage, based on the Shapley value, to each agent in a coalition based on its connectivity properties within the graph. Using the Axioms of Value the graphical coalitional game can be shown to satisfy properties such as convexity, fairness, cohesiveness, and full cooperativeness. Three measures of the contributions of agents to a coalition are introduced: marginal contribution, competitive contribution, and altruistic contribution. The mathematical framework given here is used to establish results regarding the dependence of these three types of contributions on the graph topology, and changes in these contributions due to changes in graph topology. Based on these different contributions, three online sequential decision games are defined on top of the graphical coalitional game, and the stable graphs under each of these sequential decision games are studied. It is shown that the stable graphs under the objective of maximizing the marginal contribution are any connected graph. The stable graphs under the objective of maximizing the competitive contribution are the complete graph. The stable graphs under the objective of maximizing the altruistic contribution are any tree.     

Effect of Li<Subscript>2</Subscript>O on the Refractive Index and Optical Band Gap of Cadmium Phosphate Glasses

A series of lithium cadmium phosphate glasses having composition (mol %) xLi₂O-(50 ? x)CdO-50P₂O₅ were prepared in a platinum crucible by the melt quenching technique. The quantity x varies in the range 0–40. The mass density and refractive index of these glasses were found in the ranges 3.95–2.89 g/cm₃ and 1.55–1.40, respectively. The optical absorbance studies were also carried out on these glasses to measure their energy gaps. The absorption spectra of these glasses were recorded in the UV-visible range. No sharp edges were found in the optical spectra, which verifies the amorphous nature of these glasses. The optical band gap energies for these glasses were found to be in the range 2.58–3.5 eV. It was observed that the density, the refractive index, and the optical band gap energy decrease with increasing amount of lithium oxide. The band tailing, worked out from the Urbach plots, shows an increase with increasing Li₂O content and lies in the range 0.47–0.78 eV. The absorption coefficient is observed to show an exponential dependence on the photon energy.     

Fuzzy decision support system for fertilizer

Fuzzy geographic information systems is a newly emerging field of computational intelligence. It combines fuzzy logic with spatial context. Most of the natural phenomena are fuzzy in nature. They show a degree of uncertainty or vagueness in their extent and attribute, which cannot be expressed by a crisp value. Agriculture is one of the fields of the spatial domain that needs to be described in fuzzy terms. Fertilizer is a key input for the agriculture sector. In this article, the spatial surfaces of fertilizers are developed for the wheat crop using a fuzzy decision support system. The algorithm of our system takes soil nutrients and cropping time as input, applies fuzzy logic on the input values, defuzzifies the fuzzy output to crisp value, and generates a fertilizer surface. The resultant output surface of fertilizer describes the amount of fertilizer needed to cultivate a specific crop in a specified area. The complexity of our algorithm is \(O(mnr)\) , where \(m\) is the height of the raster, \(n\) is the width of the raster, and \(r\) is the number of expert rules.