Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches

Molecular Diversity - The emerged Coronavirus disease (COVID-19) causes severe or even fatal respiratory tract infection, and to date there is no FDA-approved therapeutics or effective treatment...     

A Computational Study of Shifting Bottleneck Procedures for Shop Scheduling Problems

We examine the performance of Shifting Bottleneck (SB) heuristics for shop scheduling problems where the performance measure to be minimized is makespan (C _max) or maximum lateness (L _max). Extensive computational experiments are conducted on benchmark problems from the literature as well as several thousand randomly generated test problems with three different routing structures and up to 1000 operations. Several different versions of SB are examined to determine the effect on solution quality and time of different subproblem solution procedures, reoptimization procedures and bottleneck selection criteria. Results show that the performance of SB is significantly affected by job routings, and that SB with optimal subproblem solutions and full reoptimization at each iteration consistently outperforms dispatching rules, but requires high computation times for large problems. High quality subproblem solutions and reoptimization procedures are essential to obtaining good solutions. We also show that schedules developed by SB to minimize L _max perform well with respect to several other performance measures, rendering them more attractive for practical use.     

Flow injection fluorescence determination of dopamine using a photo induced electron transfer (PET) boronic acid derivative

An automated flow injection analysis system was developed for the fluorometric determination of dopamine in pharmaceutical injections. The method is based on the quenching effect of dopamine on m-dansylaminophenyl boronic acid (DAPB) fluorescence due to the reverse photo induced electron transfer (PET) mechanism. Effects of pH and interfering species on the determination of dopamine were examined. Calibration for dopamine, based on quenching data, was linear in the concentration range of 1.0 × 10⁻⁵ to 1.0 × 10⁻⁴ M. Detection limit (3 s) of the method was found to be 3.7 × 10⁻⁶ M. Relative standard deviation of 1.2% (n = 10) was obtained with 1.0 × 10⁻⁵ M dopamine standard solution. The proposed method was applied successfully for the determination of dopamine in pharmaceutical injection sample. The sampling rate was determined as 24 samples per hour.     

Allocation of flexible and indivisible resources with decision postponement and demand learning

We consider a firm that uses two perishable resources to satisfy two demand types. Resources are flexible such that each resource can be used to satisfy either demand type. Resources are also indivisible such that the entire resource must be allocated to the same demand type. This type of resource flexibility can be found in different applications such as movie theater complexes, cruise lines, and airlines. In our model, customers arrive according to independent Poisson processes, but the arrival rates are uncertain. Thus, the manager can learn about customer arrival rates from earlier demand figures and potentially increase the sales by postponing the resource allocation decision. We consider two settings, and derive the optimal resource allocation policy for one setting and develop a heuristic policy for the other. Our analysis provides managerial insights into the effectiveness of different resource allocation mechanisms for flexible and indivisible resources.     

Label free capacitive immunosensor for detecting calpastatin — A meat tenderness biomarker

An immunological capacitive biosensor for calpastatin was developed, optimized and applied for the analysis of meat extract samples. Anti-calpastatin antibody was immobilized on a gold electrode modified with a self-assembled monolayer of mercaptoundecanoic acid and Protein A from Staphylococcus aureus, and the obtained immunosensor was inserted as the working electrode in an electrochemical cell of a flow injection system. The dynamic range of the sensor was 20 to 160 ng/mL calpastatin. The electrode could be regenerated and re-used for more than 7 days with minimal reduction in sensitivity. For the analysis of real samples, the target analyte was extracted from the Longissimus dorsi muscle from beef carcasses directly after slaughtering. The extract was analyzed both with the developed immunosensor and microtiter plate ELISA, and a good correlation was obtained. However the immunosensor offers advantages of speed, simplicity, sensitivity and possibility for miniaturization over conventional assays for calpastatin quantification.     

Effect of cationic surfactant adsorption on the rheological and surface properties of bentonite dispersions

In this study, the adsorption, bridging, and intercalation effects of a cationic surfactant, benzyldimethyltetradecyl ammonium chloride (BDTDACl), on bentonite clay suspensions was investigated. The adsorption, rheological behaviors, and colloidal properties of the clay dispersions were determined as a function surfactant concentration. Adsorption isotherms were obtained using the batch-equilibrium technique. The rheological behavior of the clay suspensions was obtained by shear stress-shear rate measurements within 0-350 s-1 shear rates. The structure of the composite particles was analyzed by using X-ray diffraction analysis and it was found that the expansions of basal d-spacings are less than 16.80 A, suggesting a monolayer structure.     

On the eigenvalues of a 3 by 3 non-Hermitian Hamiltonian

In this paper, we are concerned with a 3 × 3 complex matrix Jacobi (tri-diagonal matrix) arised from a non-Hermitian discrete quantum system. Necessary and sufficient conditions for reality of the eigenvalues of the matrix in question are established.     

Modification of polysulfones by click chemistry: Amphiphilic graft copolymers and their protein adsorption and cell adhesion properties

Well‐defined amphiphilic graft copolymer with hydrophobic polysulfone (PSU) backbone and hydrophilic poly(acrylic acid) (PAA) side chains were synthesized and characterized. For this purpose, commercially available PSU was converted to azido‐functionalized polymer (PSU‐N₃) by successive chloromethylation and azidation processes. Independently, poly(tert‐butyl acrylate) (PtBA) with an alkyne‐end‐group is obtained by using suitable initiator in atom transfer radical polymerization (ATRP). Then, this polymer was successfully grafted onto PSU‐N₃ by click chemistry to yield polysulfone‐graft‐poly(tert‐butyl acrylate), (PSU‐g‐PtBA). Finally, amphiphilic polysulfone‐graft‐poly(acrylic acid), (PSU‐g‐PAA), membranes were obtained by hydrolyzing precursor the PSU‐g‐PtBA membranes in trifluoroacetic acid. The final polymer and intermediates at various stages were characterized by ¹H NMR, FTIR, GPC, and SEM analyses. Protein adsorption and eukaryotic and prokaryotic cell adhesion on PSU‐g‐PAA were studied and compared to those of PSU‐g‐PtBA and unmodified PSU. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010     

New Amperometric Cholesterol Biosensors Using Poly(ethyleneoxide) Conducting Polymers

Accumulation of cholesterol in human blood can cause several health problems such as heart disease, coronary artery disease, arteriosclerosis, hypertension, cerebral thrombosis, etc. Therefore, simple and fast cholesterol determination in blood is clinically important. In this study, two types of amperometric cholesterol biosensors were designed by physically entrapping cholesterol oxidase in conducting polymers; thiophene capped poly(ethyleneoxide)/polypyrrole (PEO-co-PPy) and 3-methylthienyl methacrylate-co-p-vinyl benzyloxy poly(ethyleneoxide)/polypyrrole (CP-co-PPy). PEO-co-PPy and CP-co-PPy were synthesized electrochemically and cholesterol oxidase was immobilized by entrapment during electropolymerization. The amperometric responses of the enzyme electrodes were measured by monitoring oxidation current of H₂O₂ at +0.7 V in the absence of a mediator. Kinetic parameters, such as Km and Imax, operational and storage stabilities, effects of pH and temperature were determined for both entrapment supports. Km values were found as 1.47 and 5.16 mM for PEO-co-PPy and CP-co-PPy enzyme electrodes, respectively. By using these Km values, it can be observed that ChOx immobilized in PEO-co-PPy shows higher affinity towards the substrate.