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Journal articles on the topic 'Regioselectivity prediction'

Author: Grafiati

Published: 4 June 2021

Last updated: 15 February 2022

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1

Jackson, Rhydon, Debra Knisley, Cecilia McIntosh, and Phillip Pfeiffer. "Predicting Flavonoid UGT Regioselectivity." Advances in Bioinformatics 2011 (June 30, 2011): 1–15. http://dx.doi.org/10.1155/2011/506583.

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Machine learning was applied to a challenging and biologically significant protein classification problem: the prediction of avonoid UGT acceptor regioselectivity from primary sequence. Novel indices characterizing graphical models of residues were proposed and found to be widely distributed among existing amino acid indices and to cluster residues appropriately. UGT subsequences biochemically linked to regioselectivity were modeled as sets of index sequences. Several learning techniques incorporating these UGT models were compared with classifications based on standard sequence alignment scor

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2

Jung, Jihoon, Nam Doo Kim, Su Yeon Kim, et al. "Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism." Journal of Chemical Information and Modeling 48, no. 5 (2008): 1074–80. http://dx.doi.org/10.1021/ci800001m.

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3

Kromann, Jimmy C., Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, and Morten Jørgensen. "Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions." Chemical Science 9, no. 3 (2018): 660–65. http://dx.doi.org/10.1039/c7sc04156j.

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4

Chaker, Leila, Austin B. Yongye, Adel Nefzi, and Karina Martínez-Mayorga. "Prediction of the experimental regioselectivity of C60 fullerene bis-adducts." Journal of Physical Organic Chemistry 25, no. 11 (2012): 894–901. http://dx.doi.org/10.1002/poc.2943.

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5

Molteni, Giorgio, and Alessandro Ponti. "Arylazide Cycloaddition to Methyl Propiolate: DFT-Based Quantitative Prediction of Regioselectivity." Chemistry - A European Journal 9, no. 12 (2003): 2770–74. http://dx.doi.org/10.1002/chem.200204681.

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6

Charif, Imad Eddine, Wafaa Benchouk, and Sidi Mohamed Mekelleche. "Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices." Progress in Reaction Kinetics and Mechanism 42, no. 3 (2017): 289–99. http://dx.doi.org/10.3184/146867817x14954764850324.

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The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5 H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural char

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7

Hasegawa, Kiyoshi, Michio Koyama, and Kimito Funatsu. "Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches." Molecular Informatics 29, no. 3 (2010): 243–49. http://dx.doi.org/10.1002/minf.200900086.

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8

Ponti, Alessandro, and Giorgio Molteni. "DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl Propiolate." Journal of Organic Chemistry 66, no. 15 (2001): 5252–55. http://dx.doi.org/10.1021/jo0156159.

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9

SKLENAK, S., V. KVASNICKA, and J. POSPICHAL. "ChemInform Abstract: Prediction of Regioselectivity in 1,3-Dipolar Cycloaddition Reactions by Neural Networks." ChemInform 24, no. 37 (2010): no. http://dx.doi.org/10.1002/chin.199337097.

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10

Oh, Won Seok, Doo Nam Kim, Jihoon Jung, Kwang-Hwi Cho, and Kyoung Tai No. "New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism." Journal of Chemical Information and Modeling 48, no. 3 (2008): 591–601. http://dx.doi.org/10.1021/ci7003576.

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11

Vilková, Mária, Lucia Ungvarská Maľučká, and Ján Imrich. "Prediction by13C NMR of regioselectivity in 1,3-dipolar cycloadditions of acridin-9-yl dipolarophiles." Magnetic Resonance in Chemistry 54, no. 1 (2015): 8–16. http://dx.doi.org/10.1002/mrc.4307.

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12

Li, Yanran, Wei Xu, and Yi Tang. "Classification, Prediction, and Verification of the Regioselectivity of Fungal Polyketide Synthase Product Template Domains." Journal of Biological Chemistry 285, no. 30 (2010): 22764–73. http://dx.doi.org/10.1074/jbc.m110.128504.

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13

Alston, P. V., R. M. Ottenbrite, O. F. Guner, and D. D. Shillady. "A transition state FMO approach for prediction of the regioselectivity of the Diels-Alder reaction." Tetrahedron 42, no. 16 (1986): 4403–8. http://dx.doi.org/10.1016/s0040-4020(01)87278-1.

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14

Ponti, Alessandro, and Giorgio Molteni. "ChemInform Abstract: DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines (I) to Methyl Propiolate." ChemInform 32, no. 44 (2010): no. http://dx.doi.org/10.1002/chin.200144027.

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15

Pulici, M., and G. Sello. "Studies toward a model for the prediction of the regioselectivity in the Fischer indole synthesis." Journal of Molecular Structure: THEOCHEM 288, no. 3 (1993): 245–54. http://dx.doi.org/10.1016/0166-1280(93)87055-i.

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16

Pulici, M., and G. Sello. "Studies toward a model for the prediction of the regioselectivity in the Fischer indole synthesis." Journal of Molecular Structure: THEOCHEM 281, no. 2-3 (1993): 195–206. http://dx.doi.org/10.1016/0166-1280(93)87075-o.

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17

Gayatri, G., and G. Narahari Sastry. "Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: An assessment of reactivity descriptors." Journal of Chemical Sciences 117, no. 5 (2005): 573–82. http://dx.doi.org/10.1007/bf02708364.

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18

Wacławek, Stanisław. "Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment." Ecological Chemistry and Engineering S 28, no. 1 (2021): 11–28. http://dx.doi.org/10.2478/eces-2021-0002.

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Abstract Environmental pollution due to humankind’s often irresponsible actions has become a serious concern in the last few decades. Numerous contaminants are anthropogenically produced and are being transformed in ecological systems, which creates pollutants with unknown chemical properties and toxicity. Such chemical pathways are usually examined in the laboratory, where hours are often needed to perform proper kinetic experiments and analytical procedures. Due to increased computing power, it becomes easier to use quantum chemistry computation approaches (QCC) for predicting reaction pathw

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19

PULICI, M., and G. SELLO. "ChemInform Abstract: Studies Toward a Model for the Prediction of the Regioselectivity in the Fischer Indole Synthesis." ChemInform 24, no. 37 (2010): no. http://dx.doi.org/10.1002/chin.199337054.

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20

Matin, M. M., S. A. Chowdhury, M. M. H. Bhuiyan, S. M. A. Kawsar, and M. A. Alam. "Glucopyranoside Dipentanoyl Esters: Synthesis, PASS Predication, Antimicrobial and In Silico ADMET Studies." Journal of Scientific Research 13, no. 1 (2021): 221–35. http://dx.doi.org/10.3329/jsr.v13i1.48147.

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Dimolar pentanoylation of methyl α-D-glucopyranoside using direct method furnished the 2,6-di-O-pentanoate indicating regioselectivity at C-6 and C-2 positions. To develop glucopyranoside based potential antimicrobial agents, 2,6-di-O-pentanoate was further converted into eight newer 3,4-di-O-acyl esters reasonably in good yields. Both prediction of activity spectra for substances (PASS) and in vitro antimicrobial activity test established them as better antifungals than antibacterials. PASS predication also indicated that these sugar esters (SEs) are more potent as anticarcinogenic agents tha

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21

Matin, M. M., S. A. Chowdhury, M. M. H. Bhuiyan, S. M. A. Kawsar, and M. A. Alam. "Glucopyranoside Dipentanoyl Esters: Synthesis, PASS Predication, Antimicrobial and In Silico ADMET Studies." Journal of Scientific Research 13, no. 1 (2021): 221–35. http://dx.doi.org/10.3329/jsr.v13i1.48147.

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Dimolar pentanoylation of methyl α-D-glucopyranoside using direct method furnished the 2,6-di-O-pentanoate indicating regioselectivity at C-6 and C-2 positions. To develop glucopyranoside based potential antimicrobial agents, 2,6-di-O-pentanoate was further converted into eight newer 3,4-di-O-acyl esters reasonably in good yields. Both prediction of activity spectra for substances (PASS) and in vitro antimicrobial activity test established them as better antifungals than antibacterials. PASS predication also indicated that these sugar esters (SEs) are more potent as anticarcinogenic agents tha

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22

Liu, Fan, Gen Luo, Zhaomin Hou, and Yi Luo. "Mechanistic Insights into Scandium-Catalyzed Hydroaminoalkylation of Olefins with Amines: Origin of Regioselectivity and Charge-Based Prediction Model." Organometallics 36, no. 8 (2017): 1557–65. http://dx.doi.org/10.1021/acs.organomet.7b00116.

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23

Ponti, Alessandro, and Giorgio Molteni. "DFT-HSAB Prediction of Regioselectivity in 1,3-Dipolar Cycloadditions: Behavior of (4-Substituted)benzonitrile Oxides towards Methyl Propiolate." Chemistry - A European Journal 12, no. 4 (2006): 1156–61. http://dx.doi.org/10.1002/chem.200500739.

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24

Zhong, Rong-Lin. "C–F bond arylation of fluoroarenes catalyzed by Pd0 phosphine complexes: theoretical insight into regioselectivity, reactivity, and prediction of ligands." Organic Chemistry Frontiers 7, no. 1 (2020): 43–52. http://dx.doi.org/10.1039/c9qo01095e.

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25

Herrera, Raquel P., Albert Guijarro, and Miguel Yus. "Primary alkyl fluorides as regioselective alkylating reagents of lithium arene dianions. Easy prediction of regioselectivity by MO calculations on the dianion." Tetrahedron Letters 44, no. 6 (2003): 1313–16. http://dx.doi.org/10.1016/s0040-4039(02)02846-0.

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26

Zhong, Rong-Lin, and Shigeyoshi Sakaki. "sp3 C–H Borylation Catalyzed by Iridium(III) Triboryl Complex: Comprehensive Theoretical Study of Reactivity, Regioselectivity, and Prediction of Excellent Ligand." Journal of the American Chemical Society 141, no. 25 (2019): 9854–66. http://dx.doi.org/10.1021/jacs.9b01767.

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27

Ghomri, Amina, and Sidi Mohamed Mekelleche. "Prediction of the chemo- and regioselectivity of Diels–Alder reactions ofo-benzoquinone derivatives with thiophenes by means of DFT-based reactivity indices." Molecular Physics 112, no. 5-6 (2013): 566–74. http://dx.doi.org/10.1080/00268976.2013.831141.

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28

Yamazoe, Yasushi, Kazumi Ito, Yoshiya Yamamura, Ryutaro Iwama, and Kouichi Yoshinari. "Prediction of regioselectivity and preferred order of metabolisms on CYP1A2-mediated reactions. Part 1. Focusing on polycyclic arenes and the related chemicals." Drug Metabolism and Pharmacokinetics 31, no. 5 (2016): 363–84. http://dx.doi.org/10.1016/j.dmpk.2016.07.005.

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29

Yamazoe, Yasushi, and Kouichi Yoshinari. "Prediction of regioselectivity and preferred order of metabolisms on CYP1A2-mediated reactions part 3: Difference in substrate specificity of human and rodent CYP1A2 and the refinement of predicting system." Drug Metabolism and Pharmacokinetics 34, no. 4 (2019): 217–32. http://dx.doi.org/10.1016/j.dmpk.2019.02.001.

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30

Yamazoe, Yasushi, and Kouichi Yoshinari. "Solving substrate interactions of CYP1A2 with non-PAH substrates on the template system: Prediction of regioselectivity and preferred order of metabolisms on CYP1A2-mediated reactions." Drug Metabolism and Pharmacokinetics 33, no. 1 (2018): S31—S32. http://dx.doi.org/10.1016/j.dmpk.2017.11.119.

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31

Yamazoe, Yasushi, and Kouichi Yoshinari. "Prediction of regioselectivity and preferred order of CYP1A1-mediated metabolism: Solving the interaction of human and rat CYP1A1 forms with ligands on the template system." Drug Metabolism and Pharmacokinetics 35, no. 1 (2020): 165–85. http://dx.doi.org/10.1016/j.dmpk.2019.10.008.

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32

Nowicka-Scheibe, Joanna, Jacek G. Sośnicki, and Wanda Sawka-Dobrowolska. "Regio- and diastereoselective synthesis of (3,4,8,9)-dibenzo-2,7-dioxa-5,10-diaza[4.4.4] propellanes from 4-substituted 1,2-cyclohexanediones and o-aminophenols, a computational approach to regioselectivity prediction." Tetrahedron Letters 48, no. 31 (2007): 5439–42. http://dx.doi.org/10.1016/j.tetlet.2007.06.008.

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33

Yamazoe, Yasushi, and Kouichi Yoshinari. "Prediction of regioselectivity and preferred order of metabolisms on CYP1A2-mediated reactions. Part 2: Solving substrate interactions of CYP1A2 with non-PAH substrates on the template system." Drug Metabolism and Pharmacokinetics 32, no. 5 (2017): 229–47. http://dx.doi.org/10.1016/j.dmpk.2017.05.004.

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34

Jóźwik, Ilona K., Martin Litzenburger, Yogan Khatri, et al. "Structural insights into oxidation of medium-chain fatty acids and flavanone by myxobacterial cytochrome P450 CYP267B1." Biochemical Journal 475, no. 17 (2018): 2801–17. http://dx.doi.org/10.1042/bcj20180402.

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Oxidative biocatalytic reactions performed by cytochrome P450 enzymes (P450s) are of high interest for the chemical and pharmaceutical industries. CYP267B1 is a P450 enzyme from myxobacterium Sorangium cellulosum So ce56 displaying a broad substrate scope. In this work, a search for new substrates was performed, combined with product characterization and a structural analysis of substrate-bound complexes using X-ray crystallography and computational docking. The results demonstrate the ability of CYP267B1 to perform in-chain hydroxylations of medium-chain saturated fatty acids (decanoic acid,

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35

Liljenberg, Magnus, Tore Brinck, Björn Herschend, Tobias Rein, Simone Tomasi, and Mats Svensson. "Predicting Regioselectivity in Nucleophilic Aromatic Substitution." Journal of Organic Chemistry 77, no. 7 (2012): 3262–69. http://dx.doi.org/10.1021/jo202569n.

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36

Mirzaei, Saber, and Hormoz Khosravi. "Predicting the regioselectivity of arynes: a simple model based on orbital electronegativity." New Journal of Chemistry 43, no. 3 (2019): 1130–33. http://dx.doi.org/10.1039/c8nj04027c.

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37

Haines, Brandon E., Takahiro Kawakami, Keiko Kuwata, Kei Murakami, Kenichiro Itami, and Djamaladdin G. Musaev. "Cu-Catalyzed aromatic C–H imidation with N-fluorobenzenesulfonimide: mechanistic details and predictive models." Chemical Science 8, no. 2 (2017): 988–1001. http://dx.doi.org/10.1039/c6sc04145k.

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38

Fabian, Walter. "Photochemische (2 + 2) Cycloadditionen an die C=N Doppelbindung — eine theoretische Untersuchung zur Regioselektivität." Zeitschrift für Naturforschung A 40, no. 3 (1985): 279–82. http://dx.doi.org/10.1515/zna-1985-0313.

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Based on quantum chemical calculations (INDO/S and ab initio) the remarkable regioselectivity observed with the photochemical (2 + 2) cycloaddition of olefins to the C=N double bond is interpreted by means of perturbational molecular orbital theory. In each case the predictions concerning the most favourable regioisomer are completely in agreement with experimental findings.

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39

Lin, Cheng-Tung, and Wen-Jei Hsu. "Study of trichloronitrosomethane: regioselective cycloadditions of 2-substituted-1,3-butadienes." Canadian Journal of Chemistry 67, no. 12 (1989): 2153–61. http://dx.doi.org/10.1139/v89-335.

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The regioselectivity of cycloaddition reactions of trichloronitrosomethane (1) with 2-alkyl (R = Me, Et, i-Pr, t-Bu, CF3, Bz, and Cl) and 2-aryl (Ar = Ph, 4-CH3OPh, 4-CH3Ph, 3-CH3Ph, and 4-ClPh) 1,3-butadienes is described. The orientation of cycloaddition is substituent dependent, producing 2,5-disubstituted (para) and 2,4-disubstituted (meta) 3,6-dihydro-1,2-oxazines from 2-alkyl- and 2-aryl-1,3-butadienes respectively. Increasing the bulk of the substituent from methyl to tert-butyl in 2-alkyl-1,3-butadienes increases the regioselectivity. Kinetic studies in various solvents indicate that p

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40

Molteni, Giorgio, and Alessandro Ponti. "Site- and Regioselectivity of Nitrile Oxide–Allene Cycloadditions: DFT-Based Semiquantitative Predictions." Journal of Organic Chemistry 82, no. 19 (2017): 10710–14. http://dx.doi.org/10.1021/acs.joc.7b01866.

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41

Handy, Scott T., and Yanan Zhang. "A simple guide for predicting regioselectivity in the coupling of polyhaloheteroaromatics." Chem. Commun., no. 3 (2006): 299–301. http://dx.doi.org/10.1039/b512948f.

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42

Della, EW, and AM Knill. "A Theoretical and Experimental Investigation of the Kinetics of Ring Closure of the 3-Methyl-3-azahex-5-enyl Radical." Australian Journal of Chemistry 48, no. 12 (1995): 2047. http://dx.doi.org/10.1071/ch9952047.

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Evaluation of the Arrhenius parameters for ring closure of the 3-methyl-3-azahex-5-enyl radical is reported. Cyclization of the radical is found to occur with high regioselectivity giving the exo -trig product exclusively with an activation energy of 22 kJ mol-1 and log A value of 11.1. The experimental activation barrier compares favourably with that determined by force field calculations which predict a value of 21 kJ mol-1. The 3-methyl-3-azahex-5-enyl radical is therefore found to undergo ring closure some 70 times faster than the parent hex-5-enyl radical, in accord with predictions based

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43

Tyzack, Jonathan D., Peter A. Hunt, and Matthew D. Segall. "Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations." Journal of Chemical Information and Modeling 56, no. 11 (2016): 2180–93. http://dx.doi.org/10.1021/acs.jcim.6b00233.

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44

Liljenberg, Magnus, Tore Brinck, Björn Herschend, Tobias Rein, Glen Rockwell, and Mats Svensson. "A pragmatic procedure for predicting regioselectivity in nucleophilic substitution of aromatic fluorides." Tetrahedron Letters 52, no. 24 (2011): 3150–53. http://dx.doi.org/10.1016/j.tetlet.2011.04.032.

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45

Li, Xin, Shuo‐Qing Zhang, Li‐Cheng Xu, and Xin Hong. "Predicting Regioselectivity in Radical C−H Functionalization of Heterocycles through Machine Learning." Angewandte Chemie International Edition 59, no. 32 (2020): 13253–59. http://dx.doi.org/10.1002/anie.202000959.

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46

Li, Xin, Shuo‐Qing Zhang, Li‐Cheng Xu, and Xin Hong. "Predicting Regioselectivity in Radical C−H Functionalization of Heterocycles through Machine Learning." Angewandte Chemie 132, no. 32 (2020): 13355–61. http://dx.doi.org/10.1002/ange.202000959.

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47

Cabezas-Pérusse, Yari, Franck Daligault, Vincent Ferrières, Olivier Tasseau, and Sylvain Tranchimand. "Modulation of the Activity and Regioselectivity of a Glycosidase: Development of a Convenient Tool for the Synthesis of Specific Disaccharides." Molecules 26, no. 18 (2021): 5445. http://dx.doi.org/10.3390/molecules26185445.

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The synthesis of disaccharides, particularly those containing hexofuranoside rings, requires a large number of steps by classical chemical means. The use of glycosidases can be an alternative to limit the number of steps, as they catalyze the formation of controlled glycosidic bonds starting from simple and easy to access building blocks; the main drawbacks are the yields, due to the balance between the hydrolysis and transglycosylation of these enzymes, and the enzyme-dependent regioselectivity. To improve the yield of the synthesis of β-d-galactofuranosyl-(1→X)-d-mannopyranosides catalyzed b

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48

Liljenberg, Magnus, Tore Brinck, Tobias Rein та Mats Svensson. "Utilizing the σ-complex stability for quantifying reactivity in nucleophilic substitution of aromatic fluorides". Beilstein Journal of Organic Chemistry 9 (23 квітня 2013): 791–99. http://dx.doi.org/10.3762/bjoc.9.90.

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A computational approach using density functional theory to compute the energies of the possible σ-complex reaction intermediates, the “σ-complex approach”, has been shown to be very useful in predicting regioselectivity, in electrophilic as well as nucleophilic aromatic substitution. In this article we give a short overview of the background for these investigations and the general requirements for predictive reactivity models for the pharmaceutical industry. We also present new results regarding the reaction rates and regioselectivities in nucleophilic substitution of fluorinated aromatics.

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49

Cao, Liwei, Mikhail Kabeshov, Steven V. Ley, and Alexei A. Lapkin. "In silico rationalisation of selectivity and reactivity in Pd-catalysed C–H activation reactions." Beilstein Journal of Organic Chemistry 16 (June 25, 2020): 1465–75. http://dx.doi.org/10.3762/bjoc.16.122.

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A computational approach has been developed to automatically generate and analyse the structures of the intermediates of palladium-catalysed carbon–hydrogen (C–H) activation reactions as well as to predict the final products. Implemented as a high-performance computing cluster tool, it has been shown to correctly choose the mechanism and rationalise regioselectivity of chosen examples from open literature reports. The developed methodology is capable of predicting reactivity of various substrates by differentiation between two major mechanisms – proton abstraction and electrophilic aromatic su

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50

Zaretzki, Jed, Patrik Rydberg, Charles Bergeron, Kristin P. Bennett, Lars Olsen, and Curt M. Breneman. "RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes." Journal of Chemical Information and Modeling 52, no. 6 (2012): 1637–59. http://dx.doi.org/10.1021/ci300009z.

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