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Journal articles on the topic 'Heterocyclic compounds – Synthesis – Mathematical models'

Author: Grafiati

Published: 4 June 2021

Last updated: 15 February 2022

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1

Mohammed, Salim Jasim, Moayed Salim Al-Gwady, and Attalla Mohammed Sheat. "Synthesis, Characterisation and Antimicrobial Evaluation of Some New Heterocyclic Compounds Using Citric Acid as a Synthon." Pakistan Journal of Scientific & Industrial Research Series A: Physical Sciences 61, no. 2 (2018): 66–73. http://dx.doi.org/10.52763/pjsir.phys.sci.61.2.2018.66.73.

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2

Kornyushko, V. F., O. M. Nikolaeva, A. V. Panov, R. R. Biglov, and A. S. Kuznetsov. "Quality management of the chemical-technological process for continuous synthesis of pharmaceutical substances of medicinal compounds in flow microreactors." Fine Chemical Technologies 16, no. 3 (2021): 252–66. http://dx.doi.org/10.32362/2410-6593-2021-16-3-252-266.

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Objectives. The introduction of digital tools for the development of medicines, intelligent management systems, and quality control is stipulated not only by modern requirements for the chemical and pharmaceutical industry but also by strict regulatory requirements for manufactured products. This principle ensures the release of a quality product on the first attempt. The aim of this study is to develop information support for the intelligent quality management system for the production of active pharmaceutical substances (APSs) for medicines using a fundamentally new technology: continuous sy

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3

Farghaly, Thoraya A., Sami A. Al-Hussain, Zeinab A. Muhammad, Magda A. Abdallah, and Magdi E. A. Zaki. "Synthesis and Reactions of Perimidines and Their Fused Systems." Current Organic Chemistry 24, no. 15 (2020): 1669–716. http://dx.doi.org/10.2174/1385272824999200622113807.

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Perimidines are peri-naphtho-fused derivatives of pyrimidine. They are of particular interest as they are a rare example of an azine in which the lone pair of electrons of pyrrole-like nitrogen participates in the π-system of the molecule. Perimidine is an interesting class of heterocyclic compounds. Various synthetic analogs of perimidines have been prepared and evaluated for many pharmacological activities in different models with desired findings. They exhibit biological activities as antitumor, antiulcer, antimicrobial, and antifungal agents. This review is an attempt to organize the synth

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4

Ohmiya, Hirohisa, Masaya Sawamura, and Yuto Yasuda. "Copper-Catalyzed Enantioselective Coupling between Allylboronates and Phosphates Using a Phenol–Carbene Chiral Ligand: Asymmetric Synthesis of Chiral Branched 1,5-Dienes." Synthesis 50, no. 11 (2018): 2235–46. http://dx.doi.org/10.1055/s-0036-1591548.

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Details of the Cu-catalyzed enantioselective allyl–allyl coupling reaction between allylboronates and (Z)-allylic phosphates using a new chiral N-heterocyclic carbene (NHC) ligand containing a phenolic hydroxy group are presented. The copper catalysis delivers enantioenriched chiral 1,5-dienes with a tertiary stereogenic center. Compatibility with various functional groups and the use of earth-abundant and relatively low-toxicity copper as a metal are attractive features of this protocol. The utility of the chiral phenol–NHC ligand for enantioselective copper catalysis with organoboron compou

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Leites, Helena B., Flávia S. Damasceno, Ariel M. Silber, Ronaldo Z. Mendonça, and Cristina Northfleet de Albuquerque. "Synthesis and evaluation trypanosomicidal activity of new derivatives of megazol." Pharmaceutical and Biological Evaluations 5, no. 2 (2018): 40. http://dx.doi.org/10.26510/2394-0859.pbe.2018.05.

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Objective: This work aims at the synthesis of megazol analogs with antitrypanosomicidal activity. Chagas’disease is caused by Trypanosoma cruzi and is a debilitating disease that has both acute and chronic forms. Many South Americans suffer from the chronic form of Chagas’disease, and there is no treatment currently available.Methods: In the chemical part, classical techniques of heterocyclic synthesis as well as usual methods of identification were used. In the biological part the cell proliferation test was used in vitro and the IC 50.Results: We synthesized a series of derivatives of 2-(1-m

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6

Simonetti, Giorgia, Carla Boga, Joseph Durante, et al. "Synthesis of Novel Tryptamine Derivatives and Their Biological Activity as Antitumor Agents." Molecules 26, no. 3 (2021): 683. http://dx.doi.org/10.3390/molecules26030683.

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We synthesized five novel tryptamine derivatives characterized by the presence of an azelayl chain or of a 1,1,1-trichloroethyl group, in turn connected to another heterocyclic scaffold. The combination of tryptamin-, 1,1,1-trichloroethyl- and 2-aminopyrimidinyl- moieties produced compound 9 identified as the most active compound in hematological cancer cell lines (IC50 = 0.57–65.32 μM). Moreover, keeping constant the presence of the tryptaminic scaffold and binding it to the azelayl moiety, the compounds maintain biological activity. Compound 13 is still active against hematological cancer ce

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Buszewski, Bogusaw, and Monika Michel. "Quantitative Structure-Retention Relationship Studies as an Analytical Tool in the Determination and Modeling of Pesticide Residues in Plant Organisms." Journal of AOAC INTERNATIONAL 93, no. 6 (2010): 1703–14. http://dx.doi.org/10.1093/jaoac/93.6.1703.

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Abstract Crop models use mathematical equations to simulate the physical and chemical processes that generally control the uptake, translocation, and sorption of pesticides in all parts of plants. Our interest is focused on method optimization to determine the new compounds using stationary and mobile phases with different physicochemical properties. The work deals with five fungicides composed of nitrogen-containing heterocycles, 1,2,4-triazoles. The sample preparation liquid extraction and solid-phase-based methods are used to determine and model the pesticide residues in plants organisms. A

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8

Bárány, Péter, Rita Szabó Oláh, Imre Kovács, et al. "Ferrocene-Containing Impiridone (ONC201) Hybrids: Synthesis, DFT Modelling, In Vitro Evaluation, and Structure–Activity Relationships." Molecules 23, no. 9 (2018): 2248. http://dx.doi.org/10.3390/molecules23092248.

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Inspired by the well-established clinical evidence about the interplay between apoptotic TRAIL (tumour necrosis factor-related apoptosis-inducing ligand) mechanism and reactive oxygen species (ROS)-mediated oxidative stress, a set of novel ONC201 hybrids containing the impiridone core and one or two differently positioned ferrocenylalkyl groups were synthesised in our present work. These two types of residues have been implicated in the aforementioned mechanisms associated with cytotoxic activity. A straightforward, primary amine-based synthetic approach was used allowing the introduction of a

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9

Dmochowska, Barbara, Rafał Ślusarz, Jarosław Chojnacki, Justyna Samaszko-Fiertek та Janusz Madaj. "The Quaternization Reaction of 5-O-Sulfonates of Methyl 2,3-o-Isopropylidene-β-D-Ribofuranoside with Selected Heterocyclic and Aliphatic Amines". Molecules 25, № 9 (2020): 2161. http://dx.doi.org/10.3390/molecules25092161.

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The synthesis of N-((methyl 5-deoxy-2,3-O-isopropylidene-β-D-ribofuranoside)-5-yl)ammonium salts are presented. To determine the effect of the nucleophile type and outgoing group on the quaternization reaction, selected aliphatic and heterocyclic aromatic amines reacted with: methyl 2,3-O-isopropylidene-5-O-tosyl-β-D-ribofuranoside or methyl 2,3-O-isopropylidene-5-O-mesyl-β-D-ribofuranoside or methyl 2,3-O-isopropylidene-5-O-triflyl-β-D-ribofuranoside were performed on a micro scale. High-resolution 1H- and 13C-NMR spectral data for all new compounds were recorded. Additionally, the single-cry

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10

Hdoufane, Ismail, Imane Bjij, Mahmoud Soliman, et al. "In Silico SAR Studies of HIV-1 Inhibitors." Pharmaceuticals 11, no. 3 (2018): 69. http://dx.doi.org/10.3390/ph11030069.

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Quantitative Structure Activity Relationships (QSAR or SAR) have helped scientists to establish mathematical relationships between molecular structures and their biological activities. In the present article, SAR studies have been carried out on 89 tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine (TIBO) derivatives using different classifiers, such as support vector machines, artificial neural networks, random forests, and decision trees. The goal is to propose classification models that will be able to classify TIBO compounds into two groups: high and low inhibitors of HIV-1 reverse transcripta

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11

Sirakanyan, Samvel N., Domenico Spinelli, Athina Geronikaki, et al. "Synthesis and Neurotropic Activity of New Heterocyclic Systems: Pyridofuro[3,2-d]pyrrolo[1,2-a]pyrimidines, Pyridofuro[3,2-d]pyrido[1,2-a]pyrimidines and Pyridofuro[3′,2′:4,5]pyrimido[1,2-a]azepines." Molecules 26, no. 11 (2021): 3320. http://dx.doi.org/10.3390/molecules26113320.

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Background: Neurotic disturbances, anxiety, neurosis-like disorders, and stress situations are widespread. Benzodiazepine tranquillizers have been found to be among the most effective antianxiety drugs. The pharmacological action of benzodiazepines is due to their interaction with the supra-molecular membrane GABA-a-benzodiazepine receptor complex, linked to the Cl-ionophore. Benzodiazepines enhance GABA-ergic transmission and this has led to a study of the role of GABA in anxiety. The search for anxiolytics and anticonvulsive agents has involved glutamate-ergic, 5HT-ergic substances and neuro

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12

Cortes, Eliceo, José Mora, and Edgar Márquez. "Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study." Crystals 10, no. 8 (2020): 692. http://dx.doi.org/10.3390/cryst10080692.

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Twenty-four cannabinoids active against MRSA SA1199B and XU212 were optimized at WB97XD/6-31G(d,p), and several molecular descriptors were obtained. Using a multiple linear regression method, several mathematical models with statistical significance were obtained. The robustness of the models was validated, employing the leave-one-out cross-validation and Y-scrambling methods. The entire data set was docked against penicillin-binding protein, iso-tyrosyl tRNA synthetase, and DNA gyrase. The most active cannabinoids had high affinity to penicillin-binding protein (PBP), whereas the least active

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13

Lelekov, A. S., and R. P. Trenkenshu. "Two-Component Model of Microalgae Growth in the Turbidostat." Mathematical Biology and Bioinformatics 16, no. 1 (2021): 101–14. http://dx.doi.org/10.17537/2021.16.101.

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The paper focuses on the study of light influence mechanisms on microalgae culture growth in the turbidostat. The method of turbidostat culture provides the same light conditions for all cells, stabilization of their biochemical composition, as well as the constancy of all physicochemical factors of the environment. The main approaches and principles of modeling the microalgae culture growth are presented. Modern models are shown to be based on classical concepts of considering cell biomass as the sum of two or more compounds. The use of two-component models for microalgae is due to both photo

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14

Savic, Ivan M., Goran S. Nikolic, Stanko A. Zerajic, and Ivana M. Savic. "Gel filtration chromatography analysis and modeling the process of pullulan depolymerization." Journal of Polymer Engineering 32, no. 4-5 (2012): 225–33. http://dx.doi.org/10.1515/polyeng-2011-0104.

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Abstract Different fractions of pullulan oligosaccharide can be applied in the synthesis of pharmaceutical active compounds. Thus, the object of this study was to model the depolymerization process of pullulan polysaccharide with the change of pH, temperature and depolymerization time. The samples were analyzed by gel filtration chromatography (GFC). The chromatography separation of polymer fractions was achieved by using a Zorbax PSM-300 HP-SEC column (250×6.2 mm, 5 μm) at a temperature of 25°C. The flow rate of the mobile phase (redistilled water) was 1 cm3 min-1. The fractions were recorded

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15

Uttaravalli, Appala Naidu, and Srikanta Dinda. "Hydroxyl-functionalized resin: preparation, characterization, parameter optimization and property prediction." Pigment & Resin Technology 47, no. 3 (2018): 236–45. http://dx.doi.org/10.1108/prt-03-2017-0026.

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Purpose The purpose of the present study is first to develop a hydroxyl-functionalized ketonic resin for coating applications and to establish a standard characterization protocol; second, to quantify the effects of various operating parameters on resin properties and to develop mathematical models to predict the product properties; and third, to carry out the compatibility study between the in-house developed resins and commercially available resins. Design/methodology/approach Self-polymerization reactions were conducted in a batch reactor. Effects of reaction time, temperature, catalyst con

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16

Golubeva, I. S., N. P. Yavorskaya, L. V. Ektova, et al. "ANTITUMOR ACTIVITY OF SOME DERIVATIVES OF INDOLO[2,3-A]CARBAZOLES N-GLYCOSIDES WITH XYLOSE CARBOHYDRATE RESIDUE." Russian Journal of Biotherapy 19, no. 4 (2020): 86–93. http://dx.doi.org/10.17650/1726-9784-2020-19-4-86-93.

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Introduction. The search for new antineoplastic agents in a series of indolo[2,3-a]-carbazole derivatives is an urgent and promising direction, since compounds with antitumor activity have been found in this class. In the chemical fusion laboratory, N.N. Blokhin National Medical Research Center оf the Ministry of Health of Russia has developed an original and effective method for the synthesis of glycosides of indolo[2,3-a]-pyrrolo[3,4-c]carbazoles, which makes it possible to synthesize derivatives of N-glycosides of indolo[2,3-a]carbazoles with different substituents in the heterocyclic parts

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17

Mikhailov, Oleg V. "Polypeptide-matrix Synthesis and Quantum-chemical Models of Molecular Structures of 3d-metal Macro Heterocyclic Compounds." Current Organic Chemistry 21, no. 21 (2017). http://dx.doi.org/10.2174/1385272821666170427160442.

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18

Khokra, Sukhbir Lal, Simranjeet Kaur, Sahil Banwala, Karan Wadhwa, and Asif Husain. "Synthesis, Molecular Docking, and Biological Evaluation of Some Novel 2-(5-Substituted 1,3,4-oxadiazole-2-yl)-1,3-benzothiazole Derivatives as Anticonvulsant Agents." Central Nervous System Agents in Medicinal Chemistry 21 (June 7, 2021). http://dx.doi.org/10.2174/1871524921666210607153407.

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Background: Benzothiazole is an organosulfur heterocyclic compound that has a considerable place in drug discovery due to significant pharmacological actions. Objective: The main objective of the present study was to synthesize some novel 2-(5-substituted 1,3,4-oxadiazole-2-yl)-1,3-benzothiazole derivatives and evaluate them for their anticonvulsant activity using in silico and in vivo methods. Method: A set of sixteen 2-(5-substituted 1, 3, 4-oxadiazole-2-yl)-1, 3-benzothiazole derivatives were prepared using multi-step reactions starting from o-amino-thiophenol and characterized by suitable

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19

Fizer, O. I., I. A. Kryvoviaz, M. M. Fizer, and M. V. Slivka. "CALCULATION OF HYDROPHILIC-LIPOPHILIC BALANCE FOR THE SYSTEM OF 2,3-SUBSTITUTED-5,6-DIHYDRO-3H-[1,3]THIAZOLO[3,2-b][1,2,4]TRIAZOL-7-IUM." Scientific Bulletin of the Uzhhorod University. Series «Chemistry» 45, no. 1 (2021). http://dx.doi.org/10.24144/2414-0260.2021.1.77-82.

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Cationic surfactants are widely used in industry, medicine, and in studies of a number of physicochemical processes. Analysis of the literature data indicates the high biological activity of cationic surfactants, particularly antimicrobial, antifungal, and in general biocidal. Currently, QSPR methods are increasingly used; they allow the prediction of properties based on the compound's molecular structure. One of the important parameters of cationic surfactants is the ratio of polar (positively charged "head") and non-polar (long hydrocarbon "tail") parts of their molecules. This ratio is call

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