Biofilm-i: A Platform for Predicting Biofilm Inhibitors Using Quantitative Structure—Relationship (QSAR) Based Regression Models to Curb Antibiotic Resistance

Antibiotic drug resistance has emerged as a major public health threat globally. One of the leading causes of drug resistance is the colonization of microorganisms in biofilm mode. Hence, there is an urgent need to design novel and highly effective biofilm inhibitors that can work either synergistically with antibiotics or individually. Therefore, we have developed a recursive regression-based platform “Biofilm-i” employing a quantitative structure–activity relationship approach for making generalized predictions, along with group and species-specific predictions of biofilm inhibition efficiency of chemical(s). The platform encompasses eight predictors, three analysis tools, and data visualization modules. The experimentally validated biofilm inhibitors for model development were retrieved from the “aBiofilm” resource and processed using a 10-fold cross-validation approach using the support vector machine and andom forest machine learning techniques. The data was further sub-divided into training/testing and independent validation sets. From training/testing data sets the Pearson’s correlation coefficient of overall chemicals, Gram-positive bacteria, Gram-negative bacteria, fungus, Pseudomonas aeruginosa, Staphylococcus aureus, Candida albicans, and Escherichia coli was 0.60, 0.77, 0.62, 0.77, 0.73, 0.83, 0.70, and 0.71 respectively via Support Vector Machine. Further, all the QSAR models performed equally well on independent validation data sets. Additionally, we also checked the performance of the random forest machine learning technique for the above datasets. The integrated analysis tools can convert the chemical structure into different formats, search for a similar chemical in the aBiofilm database and design the analogs. Moreover, the data visualization modules check the distribution of experimentally validated biofilm inhibitors according to their common scaffolds. The Biofilm-i platform would be of immense help to researchers engaged in designing highly efficacious biofilm inhibitors for tackling the menace of antibiotic drug resistance.     

High Bio-Content Thermoplastic Polyurethanes from Azelaic Acid

To realize the commercialization of sustainable materials, new polymers must be generated and systematically evaluated for material characteristics and end-of-life treatment. Polyester polyols made from renewable monomers have found limited adoption in thermoplastic polyurethane (TPU) applications, and their broad adoption in manufacturing may be possible with a more detailed understanding of their structure and properties. To this end, we prepared a series of bio-based crystalline and amorphous polyester polyols utilizing azelaic acid and varying branched or non-branched diols. The prepared polyols showed viscosities in the range of 504–781 cP at 70 °C, with resulting TPUs that displayed excellent thermal and mechanical properties. TPUs prepared from crystalline azelate polyester polyol exhibited excellent mechanical properties compared to TPUs prepared from amorphous polyols. These were used to demonstrate prototype products, such as watch bands and cup-shaped forms. Importantly, the prepared TPUs had up to 85% bio-carbon content. Studies such as these will be important for the development of renewable materials that display mechanical properties suitable for commercially viable, sustainable products.     

On some extremal problems in H p and the prediction ofL p -harmonizable stochastic processes

Summary We providesimple andsuccinct solutions to two dual extremal problems in the Hardy spacesH ^p , and to an aspect of the linear prediction problem for a certain class of discrete and continuous parameter L ^p -harmonizable stochastic processes, for all 1p<. Two of the results presented appear new. The methods of proof of the rest of the results provide alternatesimpler andshorter proofs for some earlier known theorems.This research is partially supported by AFSOR Grant No. 90-016 8 and the University of Tennessee Science Alliance, a State of Tennessee Center of Excellence     

Polarographische Untersuchung der Substitutionsreduktion des Kupfer(II)-?thylendiamintetraacetat-Chelats in Gegenwart von Calciumion

Zusammenfassung Die Reduktion des Kupfer(II)-ÄDTA-Chelats an der Quecksilbertropfelektrode wird durch Calciumion begünstigt, da das durch die Reduktion freigesetzte ÄDTA-Anion mit Calciumion reagiert. Die theoretischen Voraussagen wurden experimentell bestätigt, wobei eine Grundlösung aus Kaliumchlorid und Ammoniak verwendet wurde.

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Polarographic study of the substitution reduction of copper(II) ethylenediaminetetraacetate chelate in the presence of calcium ion

Summary The reduction of copper(II)-EDTA chelate at the dropping mercury electrode is facilitated by calcium ion, because the EDTA anion liberated by the reduction will react with that ion. The theoretical prediction was confirmed experimentally in a supporting electrolyte consisting of potassium chloride and ammonia.

Einer von uns (A. R. R.) ist dem Unterrichtsministerium Japans sehr dankbar, das ihm ein Stipendium 1974/76 verliehen und seinen Aufenthalt in Japan ermöglicht hatte.     

Applications of Singh-Rajput Mes in Recall Operations of Quantum Associative Memory for a Two- Qubit System

Recall operations of quantum associative memory (QuAM) have been conducted separately through evolutionary as well as non-evolutionary processes in terms of unitary and non- unitary operators respectively by separately choosing our recently derived maximally entangled states (Singh-Rajput MES) and Bell’s MES as memory states for various queries and it has been shown that in each case the choices of Singh-Rajput MES as valid memory states are much more suitable than those of Bell’s MES. it has been demonstrated that in both the types of recall processes the first and the fourth states of Singh-Rajput MES are most suitable choices as memory states for the queries ‘11’ and ‘00’ respectively while none of the Bell’s MES is a suitable choice as valid memory state in these recall processes. It has been demonstrated that all the four states of Singh-Rajput MES are suitable choice as valid memory states for the queries ‘1?’, ‘?1’, ‘?0’ and ‘0?’ while none of the Bell’s MES is suitable choice as the valid memory state for these queries also.     

Low-dimensionality effects in the melting of a Langmuir-Blodgett multilayer

Low-dimensionality effects in the melting behavior of a cadmium arachidate Langmuir-Blodgett multilayer have been studied. Depth resolved information about structural changes occurring with temperature is obtained using in-plane X-ray diffraction under standing wave conditions. The surface region exhibits a distinctly different melting behavior as compared to the bulk of the film. While in the bulk of a 13-monolayer cadmium arachidate multilayer, the crystalline phase directly transforms to a tilted hexaticlike phase at 360 K, in the near surface region transformation occurs via an intermediate smectic phase. This behavior of the surface region is similar to that observed in two-dimensional crystals. Thus even in a thick Langmuir-Blodgett multilayer, the surface region exhibits low-dimensionality effects.     

Concise synthesis of a pentasaccharide related to the anti-leishmanial triterpenoid saponin isolated from Maesa balansae

Concise synthesis of the glycone part (a pentasaccharide) of the anti-leishmanial triterpenoid saponin isolated from Maesa balansae is reported. A late-stage TEMPO-mediated oxidation of a primary hydroxyl group to carboxylic acid has been achieved under phase-transfer conditions. Glycosylations were performed either by thioglycoside or glycosyl trichloroacetimidate activation using sulfuric acid immobilized on silica (H2SO4-silica) in conjunction with N-iodosuccinimide and alone, respectively. H2SO4-silica was proved to be a better choice as promoter than conventional Lewis acid promoters such as TfOH or TMSOTf.     

Co(II) anchored glutaraldehyde crosslinked magnetic chitosan nanoparticles (MCS) for synthesis of 2,4,5‐trisubstituted and 1,2,4,5‐tetrasubstituted imidazoles

A simple, highly efficient and green synthesis of 2,4,5‐trisubsituted and 1,2,4,5‐tetrasubstituted imidazoles was developed using a novel MCS‐GT@Co(II) magnetically recoverable and recyclable catalyst under refluxing conditions with ethanol as a solvent. The catalyst was prepared by immobilization of chitosan onto Fe₃O₄ using glutaraldehyde as crosslinker followed by Co(II) ion immobilization via cobalt acetate. The catalyst was characterized using various techniques. For organic products determination, ¹H NMR, ¹³C NMR and Fourier transform infrared spectroscopies were used. The reaction was also tried with individual components of the catalyst, but the synergistic effect of the components in the prepared catalyst showed the highest yield and shortest reaction time.