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Search results for: covid-19 molecular docking multi-epitopes vaccinesmm-pbsa/mm-gbsa analysis sars-cov-2 variants
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Crystallographic studies of (Z) and (E) isomers of 2-amino-5-(2-chlorobenzylidene)-1-methyl-1H-imidazol-4(5H)-one
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5,5-Dimethyl-2-methylseleno-1,3,2-dioxaphosphorinan-2-one
PublicationTytułowy związek otrzymano w reakcji soli potasowej kwasu O,O-neopentylidenomonoselenofosforowego z jodkiem metylu. Analiza krystalograficzna tego estru wykazała, że grupa selenometylowa zajmuje pozycję aksjalną względem sześcioczłonowego pierścienia dioksafosforinanu.
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1-(2-Pyridylazo)-2-naphthol as Possible Analytical Reagent
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Cross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Bromopyrimidine
PublicationThe total cross-sections for the single electron-impact ionization of pyrimidine (C4H4N2), 2-chloropyrimidine (2-C4H3ClN2), 5-chloropyrimidine (5-C4H3ClN2), 2-bromopyrimidine (2-C4H3BrN2) and 5-bromopyrimidine (5-C4H3BrN2) molecules have been calculated with the binary-encounter-Bethe model from the ionization threshold up to 5 keV. The input data for the BEB calculations concerning electronic structure of the studied targets have...
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Wavelet analysis of frequency of air bubble departure
PublicationPrzedstawiono wyniki nieliniowej analizy częstotliwośći generowania pęcherzyków powietrza z dysz o średnicy 0.75 mm, 1.61 mm oraz 2.76 mm umieszczonych 15 cm poniżej poziomu wody.
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Multi-Objective Design Optimization of Compact Quasi-Isotropic Dielectric Resonator Antenna
PublicationMulti-objective optimization of a quasi-isotropic dielectric resonator antenna (DRA) is presented. Utilization of variable-fidelity electromagnetic (EM) DRA models, response surface approximations, and response correction techniques, allows us to obtain—at a low computational cost—a set of alternative antenna designs representing the best possible trade-offs between three conflicting objectives: antenna size, its reflection response,...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublicationAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublicationChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Rapid multi-objective optimization of antennas using nested kriging surrogates and single-fidelity EM simulation models
PublicationEver increasing performance requirements make the design of contemporary antenna systems a complex and multi-stage process. One of the challenges, pertinent to the emerging application areas but also some of the recent trends (miniaturization, demands for multi-functionality, etc.), is the necessity of handling several performance figures such as impedance matching, gain, or axial ratio, often over multiple frequency bands. The...
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Assessing the Risk in Urban Public Transport for Epidemiologic Factors
PublicationPandemics have presented new challenges for public transport organisers and operators. New diseases (e.g., influenza H1N1, severe acute respiratory syndrome—SARS, as well as, more recently, SARS-CoV-2) increase the need for new protection measures to prevent epidemic outbreaks in public transport infrastructure. The authors’ goal is to present a set of actions in the area of public transport that are adjusted to different levels...
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Fast multi-objective optimization of antenna structures by means of data-driven surrogates and dimensionality reduction
PublicationDesign of contemporary antenna structures needs to account for several and often conflicting objectives. These are pertinent to both electrical and field properties of the antenna but also its geometry (e.g., footprint minimization). For practical reasons, especially to facilitate efficient optimization, single-objective formulations are most often employed, through either a priori preference articulation, objective aggregation,...
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Experimental analysis of chip removing system in circular sawing machine
PublicationPaper presents analysis of the process of removing the wood chips generated during the cutting of the material on the circular sawing machine. The attention is focused on the upper cover of the chip removing system. Within the framework of the work a systematic experimental study of pressure distribution in the cover during operation of the selected rotational speed of saw blade with a diameter of 300 mm and 450 mm was carried...
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Cost Analysis of Prefabricated Elements of the Ordinary and Lightweight Concrete Walls in Residential Construction
PublicationGlobal economic growth causes an increase in natural resources exploitation, particularly in construction branch. The growing use of electricity contributes to climate change. Therefore, it is necessary to search the solutions, which will allow for reducing natural resources exploitation. One of the many opportunities to do that is the application of the recycled materials. The authors of the given article have analyzed three variants...
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University Students’ Research on Artificial Intelligence and Knowledge Management. A Review and Report of Multi-case Studies
PublicationLeading technologies are very attractive for students preparing their theses as the completion of their studies. Such an orientation of students connected with professional experiences seems to be a crucial motivator in the research in the management and business areas where these technologies condition the development of professional activities. The goal of the paper is the analysis of students’ thesis topics defended in the last...
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Generalized Pareto ranking bisection for computationally feasible multi-objective antenna optimization
PublicationMulti-objective optimization (MO) allows for obtaining comprehensive information about possible design trade-offs of a given antenna structure. Yet, executing MO using the most popular class of techniques, population-based metaheuristics, may be computationally prohibitive when full-wave EM analysis is utilized for antenna evaluation. In this work, a low-cost and fully deterministic MO methodology is introduced. The proposed generalized...
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An Algorithm for Listing All Minimal 2-Dominating Sets of a Tree
PublicationWe provide an algorithm for listing all minimal 2-dominating sets of a tree of order n in time O(1.3248n) . This implies that every tree has at most 1.3248 n minimal 2-dominating sets. We also show that this bound is tigh.
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Edge coloring of graphs of signed class 1 and 2
PublicationRecently, Behr (2020) introduced a notion of the chromatic index of signed graphs and proved that for every signed graph (G, σ) it holds that ∆(G) ≤ χ′(G,σ) ≤ ∆(G) + 1, where ∆(G) is the maximum degree of G and χ′ denotes its chromatic index. In general, the chromatic index of (G, σ) depends on both the underlying graph G and the signature σ. In the paper we study graphs G for which χ′(G, σ) does not depend on σ. To this aim we...
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Graphs with equal domination and 2-distance domination numbers
PublicationW publikacji scharakteryzowane są wszystkie te drzewa i grafy jednocykliczne, w których liczba dominowania oraz liczba 2-dominowania na odległość są sobie równe.
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Electron scattering from 2-methyl–1,3-butadiene,C5H8, molecules: Role of methylation
PublicationWe report cross-section results from experimental and theoretical investigations into electron collisions with the 2-methyl–1,3-butadiene [C5H8] molecule. The current results are compared with our previous results for the 1,3-butadiene [C4H6] molecule, a structural homologue of 2-methyl–1,3-butadiene, to investigate how the methylation (the substitution of hydrogen atom by a methyl group) affects the shape and/or magnitude of the...
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Sensitive simultaneous determination of 19 fluorobenzoic acids in saline waters by solid-phase extraction and liquid chromatography–tandem mass spectrometry
PublicationA solid-phase extraction (SPE) procedure using C18 stationary phase was optimized for the preconcentration of 19 fluorinated derivatives of benzoic acid (FBA): mono-, di-, tri-, and tetrafluorosubstituted in the ring, trifluoromethylbenzoic acid and 3,5-bistrifluoromethyl benzoic acid from undiluted salt-rich (>20%) reservoir waters. Quantitative (>90%) retention/elution of 16 out of 19 analyte compounds was achieved allowing a...
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Rapid multi-objective design optimization of miniaturized impedance transformer by Pareto front exploration
PublicationFast multi-objective optimization of compact impedance transformer is discussed. A set of alternative designs representing possible trade-offs between conflicting design criteria, i.e., electrical performance (here, wideband matching) and the structure size, is obtained through Pareto front exploration by means of surrogate-assisted methods.
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Cost-efficient multi-objective design optimization of antennas in highly-dimensional parameter spaces
PublicationMulti-objective optimization of antenna structures in highly-dimensional parameter spaces is investigated. For expedited design, variable-fidelity EM simulations and domain patching algorithm are utilized. The results obtained for a monopole antenna with 13 geometry parameters are compared with surrogate-assisted optimization involving response surface approximation modeling.
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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FEM Analysis of Multi Storied RC Structure using (E-TAB simulation ) and Need of High rise structures in Developing Countries
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AlGaN/GaN field effect transistor with two lateral Schottky barrier gates towards resonant detection in sub-mm range
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Recent Advances in Accelerated Multi-Objective Design of High-Frequency Structures using Knowledge-Based Constrained Modeling Approach
PublicationDesign automation, including reliable optimization of engineering systems, is of paramount importance for both academia and industry. This includes the design of high-frequency structures (antennas, microwave circuits, integrated photonic components), where the appropriate adjustment of geometry and material parameters is crucial to meet stringent performance requirements dictated by practical applications. Realistic design has...
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Multi-transformer primary-side regulated flyback converter for supplying isolated IGBT and MOSFET drivers
PublicationThis paper presents primary-side voltage regulated multi-transformer quasi-resonant flyback converter (MTFC) for supplying isolated power switch drivers. The proposed topology offers distinct advantages over frequently used flyback converter possessing one high frequency transformer with isolated multiple outputs. Particularly, when a large number of separate dc supply units is required, then MTFC enables improved regular distribution...
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublicationThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Connectivity in Multi-Interface Networks
PublicationRozważano zagadnienie minimalizacji energii w sieciach bezprzewodowych bez infrastruktury, w których niektóre węzły są wyposażone w więcej, niż jeden interfejs. W przyjętym modelu sieci podano nowe algorytmy przybliżone oraz wyniki dotyczące złożoności obliczeniowej dla problemu najtańszej spójnej podsieci spinającej.
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Multi-screw extruders – an overview
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The Workshop on Multi-Phase Flows
PublicationPrzedstawiono ideę warsztatów ''Modelowanie przepływów wielofazowych w układach termochemicznych'' - organizowanych corocznie - od 2000 roku, przez Podsekcję Przepływów Wielofazowych Komitetu Mechaniki PAN. Omówiono tematykę VI Warsztatów, które były poświęcone głównie metodom eksperymentalnym.
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Numerical analysis of high temperature minichannels heat exchanger performance
PublicationNowadays, the most difficult technological challenge in energy sector is connected with the gas micro-CHP units, dedicated to the distributed power generation. They are expected to be of high efficiency and at the same time of compact in size. Regarding the first reason, significant increase in microturbine efficiency can only be achieved by increase in the engine operating temperature. Therefore, one of the critical elements in...
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Simulation-driven size-reduction-oriented design of multi-band antennas by means of response features
PublicationThis study addresses the problem of explicit size reduction of multi-band antennas by means of simulation-driven optimisation. The principal difficulty of electromagnetic (EM)-based miniaturisation of multi-band antennas is that several resonances have to be controlled independently (both in terms of their frequency allocation and depth) while attempting to reduce physical dimensions of the structure at hand. The design method...
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Electricity demand prediction by multi-agent system with history-based weighting
PublicationEnergy and load demand forecasting in short-horizons, over an interval ranging from one hour to one week, is crucial for on-line scheduling and security functions of power system. Many load forecasting methods have been developed in recent years which are usually complex solutions with many adjustable parameters. Best-matching models and their relevant parameters have to be determined in a search procedure. We propose a hybrid...
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Packing Three-Vertex Paths in 2-Connected Cubic Graphs
PublicationW pracy rozważano problem rozmieszczanie ścieżek P3 w 2-spójnych grafach 3-regularnych. Pokazano, że w 2-spójnym grafie 3-regularnym o n wierzchołkach można zawsze pokryć 9/11 n wierzchołków przez ścieżki P3; podano także odpowiednie oszacowania górne.
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A high-accuracy complex-phase method of simulating X-ray propagation through a multi-lens system
PublicationThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite-difference method is applied. The error of simulation is analytically estimated and investigated. It was found that a very detailed difference grid is required for reliable and accurate calculations of the propagation of X-ray waves through a multi-lens...
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Manufacturing and Recycling Impact on Environmental Life Cycle Assessment of Innovative Wind Power Plant Part 2/2
PublicationThe process of conversion of wind kinetic energy into electricity in innovative wind power plant emits practically no harmful substances into the environment. However, the production stage of its components requires a lot of energy and materials. The biggest problem during production plan-ning process of an innovative wind power plant is selection of materials and technologies and, consequently, the waste generated at this stage....
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5-Bromo-2′-deoxycytidine—a potential DNA photosensitizer
PublicationA double-stranded oligonucleotide, 80 base pairs in length, was multiply labeled with 5-bromo-2′-deoxycytidine (BrdC) using polymerase chain reaction (PCR). The modified oligonucleotide was irradiated with 300 nm photons and its damage was assayed by employing DHPLC, LC-MS and denaturing polyacrylamide gel electrophoresis (PAGE). Two types of damage were demonstrated, namely, single strand breaks (SSBs) and intrastrand cross-links...
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Analysis of efficiency of phosphates sorption by different granulation of selected reactive material
PublicationIn the light of the need to find an effective way to remove phosphorus from wastewater, studies on the suitability of sorption materials in this process should be conducted. The aim of the study was to examine the potential benefits of using selected adsorbents to reduce orthophosphates from the model solution under steady conditions. The study was conducted on a laboratory scale using synthetic wastewater with concentration of...
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Digital Photogrammetry in the Analysis of the Ventricles' Shape and Size
PublicationThis article presents spatial analyzes conducted to assess the potential of ReMake software to be used for medical purposes, with emphasis on the analysis of the shape and dimensions of the ventricles. To achieve this goal, the length of the sections measured with the ReMake and Image Master programs have been compared. RMS error was on the level of 1.2 mm. In addition to indicating the appropriateness of using this software, there...
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Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
PublicationThe multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X-A and B-C-D cationic states, while the interactions between these two sets of states...
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Multi-Fidelity Local Surrogate Model for Computationally Efficient Microwave Component Design Optimization
PublicationIn order to minimize the number of evaluations of high-fidelity (“fine”) model in the optimization process, to increase the optimization speed, and to improve optimal solution accuracy, a robust and computational-efficient multi-fidelity local surrogate-model optimization method is proposed. Based on the principle of response surface approximation, the proposed method exploits the multi-fidelity coarse models and polynomial interpolation...
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Error analysis for European IGS stations
PublicationEach of the GPS time series that describes the changes of topocentric components consists of a deterministic and a stochastic part, whose character influences the errors of the deterministic parameters. As to the uncertainties of reliable velocities of permanent satellite station systems, surveys that estimate and take into account any dependencies that may affect subsequent operational efficiency are very important. For this analysis,...
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Comparison of AHP and Numerical Taxonomy Methods Based on Biogas Plant Location Analysis
PublicationThe paper presents a comparison of the multi-criteria Analytic Hierarchy Process (AHP) method and numerical taxonomy in biogas plant location selection. Biogas plants are sources that will significantly contribute to the implementation of the provisions of the energy and climate package for Poland by 2030. Increasing the share of energy produced from renewable sources, e.g. biogas plants, will increase the country’s energy security....
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Molecular and chemical monitoring of growth and Ochratoxin A biosynthesis of P. verrucosum in wheat stored at different moisture conditions
PublicationDoświadczenie polegało na obserwacji wzrostu P. verrucosum na ziarnach pszenicy, składowanej w różnych warunkach (wilgotność, temperatura) oraz zdolności do produkcji Ochratoksyny A (OTA) przez tę pleśń. Wzrost mierzony był w jednostkach tworzących kolonie (cfu colony forming units). Biosynteza OTA kontrolowana była przy pomocy HPLC, a ekspresja genu otapksPV syntetazy OTA mierzona w czasie przy pomocy odwrotnej transkryptazy...
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Ocena nośności pali wierconych fi 880 mm wykonanych pod posadowienie podpór wiaduktu na podstawie próbnych obciążeń statycznych pali. Budowa wiaduktu nad torami PKP relacji Gdańsk - Tczew (E-65) w km 310+773.
PublicationWykonano ocenę nośności fundamentów palowych posadowionych na palach wierconych o średnicy 880 mm na podstawie badań statycznych tych pali.
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Cost-Efficient Multi-Objective Design of Miniaturized Microwave Circuits Using Machine Learning and Artificial Neural Network
PublicationDesigning microwave components involves managing multiple objectives such as center frequencies, impedance matching, and size reduction for miniaturized structures. Traditional multi-objective optimization (MO) approaches heavily rely on computationally expensive population-based methods, especially when exe-cuted with full-wave electromagnetic (EM) analysis to guarantee reliability. This paper introduces a novel and cost-effective...
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Distribution Transformer with Multi-Zone Voltage Regulation for Smart Grid System Application
PublicationThe article presents four concepts of the multi-zone voltage regulation (MZVR) system. It is a combination of a distribution transformer with an on-load tap-changer, for step voltage regulation, and a power electronic converter, dimensioned for a fraction of MZVR power, realizing continuous voltage regulation, supplemented by a special switch, the so-called bypass. This allows voltage regulation at high resolution, wide range and...
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Synthesis, molecular structure, and metabolic stability of new series of N' -(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1 H -pyrazol-1-yl)amidine as potential anti-cancer agents
PublicationA series of new N'-(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1H-pyrazol-1-yl)amidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The studied compounds display selective activity mainly against HCT-116 and HeLa cells. Thus, five compounds show selective cytotoxic...