Page 100 - IMO-2-2

Innovative Medicines & Omics Femtomolar inhibition of pseudoeriocitrin

doi: 10.1002/jcc.20634 23. Yang J, Yan R, Roy A, Xu D, Poisson J, Zhang Y. The
I-TASSER suite: Protein structure and function prediction.
12. Morris GM, Huey R, Lindstrom W, et al. Autodock4 and Nat Methods. 2015;12(1):7-8.
Autodocktools4: Automated docking with selective receptor
flexibility. J Comput Chem. 2009;30(16):2785-2791. doi: 10.1038/nmeth.3213
doi: 10.1002/jcc.21256 24. Yang J, Zhang Y. I-TASSER server: New development for
protein structure and function predictions. Nucleic Acids
13. Dassault Systèmes BIOVIA. Discovery Studio Modeling Res. 2015;43:W174-W181.
Environment Release. San Diego: BIOVIA; 2020.
doi: 10.1093/nar/gkv342
14. Taylor CM, Wang Q, Rosa BA, et al. Discovery of anthelmintic
drug targets and drugs using chokepoints in nematode 25. Morris GM, Goodsell DS, Halliday RS, et al. Automated
metabolic pathways. PLoS Pathog. 2013;9(8):e1003505. docking using a lamarckian genetic algorithm and an
empirical binding free energy function. J Comput Chem.
doi: 10.1371/journal.ppat.1003505 1998;19(14):1639-1662.
15. Inaoka DK, Shiba T, Sato D, et al. Structural insights into doi: 10.1002/(SICI)1096-987X(19981115)19:14<1639:AID-
the molecular design of flutolanil derivatives targeted for JCC10>3.0.CO;2-B
fumarate respiration of parasite mitochondria. Int J Mol Sci.
2015;16(7):15287-15308. 26. Daina A, Michielin O, Zoete V. SwissADME: A free web
tool to evaluate pharmacokinetics, drug-likeness and
doi: 10.3390/ijms160715287 medicinal chemistry friendliness of small molecules. Sci
16. Sharma P, Maklashina E, Cecchini G, Iverson TM. The roles Rep. 2017;7:42717.
of SDHAF2 and dicarboxylate in covalent flavinylation doi:10.1038/srep42717
of SDHA, the human complex II flavoprotein. PNAS.
2020;117:23548-23556. 27. Ritchie TJ, Ertl P, Lewis R. The graphical representation of
ADME-related molecule properties for medicinal chemists.
doi: 10.1073/pnas.2007391117 Drug Discov Today. 2011;16:65-72.
17. Ti SC, Alushin GM, Kapoor TM. Human β-tubulin isotypes doi: 10.1016/j.drudis.2010.11.002
can regulate microtubule protofilament number and
stability. Dev Cell. 2018;47(2):175-190. 28. Amić A, Marković Z, Dimitrić Marković JM, Stepanić V,
Lučić B, Amić D. Towards an improved prediction of the free
doi: 10.1016/j.devcel.2018.08.014 radical scavenging potency of flavonoids: The significance of
18. Robinson MW, McFerran N, Trudgett A, Houy L, double PCET mechanisms. Food Chem. 2014;152:578-585.
Fairweather IA. Possible model of benzimidazole doi: 10.1016/j.foodchem.2013.12.025
binding to beta-tubulin disclosed by invoking an inter-
domain movement. J Mol Graph Model. 2004;23(3): 29. Brown MJ, Mensah LM, Doyle ML, et al. Rational design
275-284. of femtomolar inhibitors of isoleucyl tRNA synthetase from
a binding model for pseudomonic acid-A. Biochemistry.
doi: 10.1016/j.jmgm.2004.08.001 2000;39(20):6003-6011.
19. Hsiao YS, Jogl G, Esser V, Tong L. Crystal structure of rat doi: 10.1021/bi000148v.
carnitine palmitoyltransferase II (CPT-II). Biochem Biophys 30. Ramalingam A, Kuppusamy M, Sambandam S, et al.
Res Commun. 2006;346(3):974-980.
Synthesis, spectroscopic, topological, hirshfeld surface
doi: 10.1016/j.bbrc.2006.06.006 analysis, and anti-covid-19 molecular docking investigation
20. Rufer AC, Thoma R, Benz J, et al. The crystal structure of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-
of carnitine palmitoyltransferase 2 and implications for 1,2,5,6-tetrahydropyridine-3-carboxylate. Heliyon.
diabetes treatment. Structure. 2006;14(4):713-723. 2022;8(10):e10831.
doi: 10.1016/j.heliyon.2022.e10831
doi: 10.1016/j.str.2006.01.008
31. Gatfaoui S, Issaoui N, Brandan SA, et al. Deciphering non-
21. Waterhouse A, Bertoni M, Bienert S, et al. SWISS-MODEL:
Homology modelling of protein structures and complexes. covalent interactions of 1,3-benzenedimethanaminium
bis(trioxonitrate): Synthesis, empirical and computational
Nucleic Acids Res. 2018;46(W1):W296-W303.
study. J Mol Struc. 2022;1250:131720.
doi: 10.1093/nar/gky427
doi: 10.1016/j.molstruc.2021.131720.
22. Roy A, Kucukural A, Zhang Y. I-TASSER: A unified platform
for automated protein structure and function prediction. 32. Akman F, Demirpolat A, Kazachenko| AS, Kazachenko AS,
Issaoui N, Al-Dossary O. Molecular structure, electronic
Nat Protoc. 2010;5(4):725-738.
properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG
doi: 10.1038/nprot.2010.5 studies of the binary mixture of water and essential oil of

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