Acetohydroxyacid Synthase (AHAS) Inhibitor-Based Commercial Sulfonylurea Herbicides as Glutathione Reductase Inhibitors: in Vitro and in Silico Studies

In this study, in vitro inhibitory effect of AHAS inhibiting-based commercial sulfonylurea herbicides on human GR and S. cerevisiae GR was determined by electrochemical method. Our findings, the first report in literature, show that the four commercial herbicides were found to be the inhibitors in the range of 4.90–9.75 μM for ScGR, and in the range of 8.54–18.84 μM for hGR. Global reactivity descriptors (energy gaps, electronegativity, hardness and electrophilicity index) of the herbicides were calculated by DFT/B3LYP/6-31G(d,p) method in gas phase. The electrochemical behavior of the herbicides was studied by cyclic voltammetry. Single-electron half-wave reduction potentials and global reactivity descriptors were correlated with the IC50 values of the herbicides. Molecular docking analysis using Schrödinger Suite was applied to examine the interaction between the herbicides and human GR (PDB ID:1XAN and 2GH5), S. cerevisiae GR (PDB ID:2HQM), P. falciparum GR (PDB ID:1ONF), C. albicans AHAS (PDB ID:6DEL) and ScAHAS (PDB ID: 5FEM. Based on the docking results, it can be predicted that (a) herbicides have similar binding potential to two different binding sites of hGRs, (b) herbicides may have antimalarial potential against P. falciparum (c) herbicides may have antifungal potential against C. albicans. © 2022 Wiley-VCH GmbH

Some sulfonyl urea groups are used as a herbicede active substance of metarial which is to investigate the electrochemical properties and mechanism of enzym inhibition is determinated by square wave voltammetry and fluorescence spectroscopy technics

Bu çalışmada, herbisit etken maddesi olarak kullanılan bazı sülfonil üre grubu bileşiklerinin sulu ortamdaki elektrokimyasal davranışları için dönüşümlü voltametri (CV), kare dalga voltametrisi (SWV), kronoamperometri (CA), enzim inhibisyon özelliklerinin incelenmesi için kare dalga voltametrisi ve floresans spektroskopisi gibi teknikler kullanıldı. Sulu ortamda gerçekleşen çalışmalarda 0,02 M pH:7,2 fosfat tamponu (NaH2PO4/Na2HPO4) içeren sulu ortam çalışmalarında asılı cıva elektrot kullanıldı. İncelenen maddelerin indirgenme reaksiyonlarında indirgenme potansiyelleri, aktarılan elektron sayıları, difüzyon katsayıları, elektrokimyasal indirgenme mekanizmaları ve buna ilaveten enzim çalışmalarında maddelerin kare dalga voltametrisi ve floresans spektroskopisi yöntemleri kullanılarak glutatyon redüktaz (GR) enzimi ile maddelerin etkileşim mekanizmaları, IC50 ve Ki değerleri belirlendiIn this study, the electrochemical behaviour of some compounds either in aqueous media investigated by using cyclic voltammetry (CV), square wave voltammetry (SWV), chronoamperometry (CA) and fluorescence spectroscopy technics. Aqueous medium studies were performed in water containing 0,02 M pH:7,2 phosphate buffer (NaH2PO4/Na2HPO4) at dropping mercury electrode. Transferred electron numbers, reduction potential, diffusion coefficients and mechanism of electrochemistry were calculated. Furthermore, the substances with glutathione reductase (GR) enzyme efficiency, IC50 and Ki values of substances were detected by using square wave voltammetry and fluorescence spectroscopy technics

INVIGILATORS ASSIGNMENT IN PRACTICAL EXAMINATION TIMETABLING PROBLEMS

This paper addresses an invigilator assignment problem. The problem deals with a set of exams, each of which requires a given number of invigilators. The aim is to prepare a conflict-free schedule where all invigilator requirements of the exams are met. In this study, the conflict-free schedule is determined by a mixed-integer linear programming model and a heuristic algorithm that accounts for the following real-life concerns; assignment of the invigilators responsible for an exam, reduction of the number of successive invigilation duties, fair distribution of total workload and unfavorable workload among invigilators and, prioritization of the assignments based on invigilators’ profession. The applicability of the proposed model and the heuristic algorithm has been shown on eight different real-life problems of leading public universities in Turkey and further eight larger-sized examinations set up based on the real settings. In universities, the real schedules are manually prepared by a faculty team. Compared to the assignment of the faculty team responsible for the examination of timetabling in which balancing only the numbers of duties, we achieved to 86% decrease in the total positive error of invigilation hours by fairly distributing the invigilation duties in the model results. Besides, the following improvements are achieved by applying the proposed model; a 56% decrease in the total number of successor assignments, a 44% decrease in the total unfavorable time, and a 23% increase in the total number of department-based assignments. The heuristic algorithm improves the team schedules by 4% in terms of the total positive error of total invigilation hours and 57% in terms of the total number of successive exam assignments. Accordingly, the proposed model and the heuristic algorithm can be used as a decision support tool by the faculty team

A heuristic approach for green vehicle routing

This paper addresses a green capacitated vehicle routing problem that accounts for transportation emissions. A Dynamic Programming approach has been used to formulate the problem. Although small-sized problems can be solved by Dynamic Programming, this approach is infeasible for larger problems due to the curse of dimensionality. Therefore, we propose a Dynamic Programming based solution approach that involves the ideas of restriction, simulation and online control of parameters to solve large-sized problems. The added values of the proposed decision support tool have been shown on a small-sized base case and relatively larger problems. Performance comparisons of the proposed heuristic against other existing Dynamic Programming based solution approaches reveal its effectiveness, as in most of the instance-setting pairs, the proposed heuristic outperforms the existing ones. Accordingly, the proposed heuristic can be used as an alternative decision support tool to tackle real routing problems confronted in sustainable logistics management