Yan, Maocai; Ding, Xinfa; Zhao, Likun; Lü, Xudong; He, Hai-Yan; Fan, Shuai; Yang, Zhaoyong (2025) Mechanistic Insights into the Nonenzymatic Biosynthesis of Artemisinin and Related Natural Products: A Quantum Chemical Study. Journal of Chemical Information and Modeling, 65 (8). doi:10.1021/acs.jcim.5c00034

References Listed

These are the references the publisher has listed as being connected to the article. Please check the article itself for the full list of references which may differ. Not all references are currently linkable within the Digital Library.

	Klayman, D. (1985) Qinghaosu (artemisinin): an antimalarial drug from China. Science, 228 (4703). 1049-1055 doi:10.1126/science.3887571
	Not Yet Imported: - journal-article : 10.1039/B816679J If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1038/nrmicro2239 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	()
	Not Yet Imported: - journal-article : 10.2298/VSP1511951M If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	()
	()
	()
	()
	()
	Not Yet Imported: - journal-article : 10.1016/j.heliyon.2024.e27972 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	()
	()
	Rajbanshi, Girju, Li, Wei, Nong, Xiaolin, Li, Yi, Nong, Dongxiao (2024) Lacrimal gland Alterations and the Effect of artesunate on experimental induced diabetes rat models and related mechanisms. Scientific Reports, 14 (1) doi:10.1038/s41598-024-61550-0
	()
	()
	()
	()
	Not Yet Imported: Phytochemistry - journal-article : 10.1016/j.phytochem.2007.02.016 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1002/btpr.27 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	()
	Not Yet Imported: - journal-article : 10.2174/0929867013371635 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Nair, M. S. R., Basile, D. V. (1993) Bioconversion of Arteannuin B to Artemisinin. Journal of Natural Products, 56. 1559-1566 doi:10.1021/np50099a015
	Not Yet Imported: ChemistrySelect - journal-article : 10.1002/slct.202002885 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1080/00397911.2014.884225 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1021/jo00039a020 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Tetrahedron - journal-article : 10.1016/S0040-4020(97)10286-1 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1002/ejoc.201500291 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Clanton, Nicholas A., Wilson, Nicolas A., Ortiz, Eliezer, Blumberg, Shawn T., Frantz, Doug E. (2023) Site-Selective Functionalization of Unactivated Allylic C–H Bonds via Direct Deprotonation with KTMP: Application to the Formal Total Synthesis of (+)-Artemisinin from Amorphadiene. Organic Letters, 25 (1) 277-281 doi:10.1021/acs.orglett.2c04145
	Gomez Fernandez, Mario Andrés, Nascimento de Oliveira, Marllon, Zanetti, Andrea, Schwertz, Geoffrey, Cossy, Janine, Amara, Zacharias (2021) Photochemical Hydrothiolation of Amorphadiene and Formal Synthesis of Artemisinin via a Pummerer Rearrangement. Organic Letters, 23 (15) 5593-5598 doi:10.1021/acs.orglett.1c00636
	Not Yet Imported: - journal-article : 10.1021/acs.oprd.9b00481 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1002/asia.202300162 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Planta - journal-article : 10.1007/s00425-023-04091-6 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Paddon, C. J., Westfall, P. J., Pitera, D. J., Benjamin, K., Fisher, K., McPhee, D., Leavell, M. D., Tai, A., Main, A., Eng, D., Polichuk, D. R., Teoh, K. H., Reed, D. W., Treynor, T., Lenihan, J., Jiang, H., Fleck, M., Bajad, S., Dang, G., Dengrove, D., Diola, D., Dorin, G., Ellens, K. W., Fickes, S., Galazzo, J., Gaucher, S. P., Geistlinger, T., Henry, R., Hepp, M., Horning, T., Iqbal, T., Kizer, L., Lieu, B., Melis, D., Moss, N., Regentin, R., Secrest, S., Tsuruta, H., Vazquez, R., Westblade, L. F., Xu, L., Yu, M., Zhang, Y., Zhao, L., Lievense, J., Covello, P. S., Keasling, J. D., Reiling, K. K., Renninger, N. S., Newman, J. D. (2013) High-level semi-synthetic production of the potent antimalarial artemisinin. Nature, 496 (7446). 528-532 doi:10.1038/nature12051
	Zhang Y.-S. (2004) Acta Bot. Sin. 46, 1338
	Not Yet Imported: BMC Plant Biology - journal-article : 10.1186/1471-2229-13-220 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1186/s12870-015-0565-7 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Tetrahedron - journal-article : 10.1016/S0040-4020(01)01193-0 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Tetrahedron - journal-article : 10.1016/j.tet.2003.11.070 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Varela, Kaitlyn, Arman, Hadi D., Yoshimoto, Francis K. (2020) Synthesis of [3,3-2H2]-Dihydroartemisinic Acid to Measure the Rate of Nonenzymatic Conversion of Dihydroartemisinic Acid to Artemisinin. Journal of Natural Products, 83. 66-78 doi:10.1021/acs.jnatprod.9b00686
	Varela, Kaitlyn, Arman, Hadi D., Yoshimoto, Francis K. (2021) Synthesis of [15,15,15-2H3]-Dihydroartemisinic Acid and Isotope Studies Support a Mixed Mechanism in the Endoperoxide Formation to Artemisinin. Journal of Natural Products, 84 (7) 1967-1984 doi:10.1021/acs.jnatprod.1c00246
	Not Yet Imported: - journal-article : 10.1016/j.tet.2003.11.069 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.3389/fpls.2019.00802 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	()
	Tantillo, Dean J. (2011) Biosynthesis via carbocations: Theoretical studies on terpene formation. Natural Product Reports, 28 (6). 1035pp. doi:10.1039/c1np00006c
	Tantillo, Dean J. (2017) Importance of Inherent Substrate Reactivity in Enzyme-Promoted Carbocation Cyclization/Rearrangements. Angewandte Chemie International Edition, 56 (34). 10040-10045 doi:10.1002/anie.201702363
	Not Yet Imported: - journal-article : 10.1021/jacs.3c00278 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Sato, Hajime, Mitsuhashi, Takaaki, Yamazaki, Mami, Abe, Ikuro, Uchiyama, Masanobu (2018) Computational Studies on Biosynthetic Carbocation Rearrangements Leading to Quiannulatene: Initial Conformation Regulates Biosynthetic Route, Stereochemistry, and Skeleton Type. Angewandte Chemie International Edition, 57 (45). 14752-14757 doi:10.1002/anie.201807139
	Not Yet Imported: - journal-article : 10.1021/acs.joc.2c00291 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1021/jacsau.1c00178 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Sato, Hajime, Hashishin, Takahiro, Kanazawa, Junichiro, Miyamoto, Kazunori, Uchiyama, Masanobu (2020) DFT Study of a Missing Piece in Brasilane-Type Structure Biosynthesis: An Unusual Skeletal Rearrangement. Journal of the American Chemical Society, 142 (47) 19830-19834 doi:10.1021/jacs.0c09616
	Garrett B. C. (1998) Encyclopedia of Computational Chemistry , 3094
	Roth, Ronald J., Acton, Nancy (1989) A Simple Conversion of Artemisinic Acid into Artemisinin. Journal of Natural Products, 52. 1183-1185 doi:10.1021/np50065a050
	Hock, Heinrich, Lang, Shon (1944) Autoxydation von Kohlenwasserstoffen, IX. Mitteil.: Über Peroxyde von Benzol‐Derivaten. Berichte der deutschen chemischen Gesellschaft (A and B Series), 77 (3) 257-264 doi:10.1002/cber.19440770321
	Not Yet Imported: - journal-article : 10.1016/S0031-9422(03)00294-2 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1016/S0040-4020(98)00148-3 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Kopetzki, Daniel, Lévesque, François, Seeberger, Peter H. (2013) A Continuous-Flow Process for the Synthesis of Artemisinin. Chemistry - A European Journal, 19 (17). 5450-5456 doi:10.1002/chem.201204558
	Not Yet Imported: Phytochemistry - journal-article : 10.1016/0031-9422(91)83234-C If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Planta Medica - journal-article : 10.1055/s-2006-962819 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Journal of the Chemical Society, Perkin Transactions 1 - journal-article : 10.1039/b104471k If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Tetrahedron - journal-article : 10.1016/S0040-4020(01)87487-1 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1016/S0031-9422(00)95001-5 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Phytochemistry - journal-article : 10.1016/S0031-9422(01)00358-2 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Brown, G. D. (1992) Two New Compounds from Artemisia annua. Journal of Natural Products, 55. 1756-1760 doi:10.1021/np50090a006
	Not Yet Imported: - journal-article : 10.1016/S0040-4020(01)00633-0 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: Tetrahedron - journal-article : 10.1016/S0040-4020(01)00711-6 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: - journal-article : 10.1055/s-2007-971424 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: WIREs Computational Molecular Science - journal-article : 10.1002/wcms.81 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Not Yet Imported: WIREs Computational Molecular Science - journal-article : 10.1002/wcms.1606 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Becke, Axel D. (1993) A new mixing of Hartree–Fock and local density‐functional theories. The Journal of Chemical Physics, 98 (2). 1372-1377 doi:10.1063/1.464304
	Weigend, Florian, Ahlrichs, Reinhart (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Physical Chemistry Chemical Physics, 7 (18). 3297pp. doi:10.1039/b508541a
	Weigend, Florian (2006) Accurate Coulomb-fitting basis sets for H to Rn. Physical Chemistry Chemical Physics, 8 (9). 1057pp. doi:10.1039/b515623h
	Not Yet Imported: - journal-article : 10.1007/s00214-007-0250-5 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Barone, Vincenzo, Cossi, Maurizio (1998) Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model. The Journal of Physical Chemistry A, 102 (11). 1995-2001 doi:10.1021/jp9716997
	Zou, J., Molecular Orbital Kit (MOKIT), https://gitlab.com/jxzou/mokit (accessed June 10, 2023).
	Frisch M. J. (2019) Gaussian 16
	Barca, Giuseppe M. J., Bertoni, Colleen, Carrington, Laura, Datta, Dipayan, De Silva, Nuwan, Deustua, J. Emiliano, Fedorov, Dmitri G., Gour, Jeffrey R., Gunina, Anastasia O., Guidez, Emilie, Harville, Taylor, Irle, Stephan, Ivanic, Joe, Kowalski, Karol, Leang, Sarom S., Li, Hui, Li, Wei, Lutz, Jesse J., Magoulas, Ilias, Mato, Joani, Mironov, Vladimir, Nakata, Hiroya, Pham, Buu Q., Piecuch, Piotr, Poole, David, Pruitt, Spencer R., Rendell, Alistair P., Roskop, Luke B., Ruedenberg, Klaus, Sattasathuchana, Tosaporn, Schmidt, Michael W., Shen, Jun, Slipchenko, Lyudmila, Sosonkina, Masha, Sundriyal, Vaibhav, Tiwari, Ananta, Galvez Vallejo, Jorge L., Westheimer, Bryce, Włoch, Marta, Xu, Peng, Zahariev, Federico, Gordon, Mark S. (2020) Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics, 152 (15) 154102pp. doi:10.1063/5.0005188
	Sun, Qiming, Zhang, Xing, Banerjee, Samragni, Bao, Peng, Barbry, Marc, Blunt, Nick S., Bogdanov, Nikolay A., Booth, George H., Chen, Jia, Cui, Zhi-Hao, Eriksen, Janus J., Gao, Yang, Guo, Sheng, Hermann, Jan, Hermes, Matthew R., Koh, Kevin, Koval, Peter, Lehtola, Susi, Li, Zhendong, Liu, Junzi, Mardirossian, Narbe, McClain, James D., Motta, Mario, Mussard, Bastien, Pham, Hung Q., Pulkin, Artem, Purwanto, Wirawan, Robinson, Paul J., Ronca, Enrico, Sayfutyarova, Elvira R., Scheurer, Maximilian, Schurkus, Henry F., Smith, James E. T., Sun, Chong, Sun, Shi-Ning, Upadhyay, Shiv, Wagner, Lucas K., Wang, Xiao, White, Alec, Whitfield, James Daniel, Williamson, Mark J., Wouters, Sebastian, Yang, Jun, Yu, Jason M., Zhu, Tianyu, Berkelbach, Timothy C., Sharma, Sandeep, Sokolov, Alexander Yu., Chan, Garnet Kin-Lic (2020) Recent developments in the PySCF program package. The Journal of Chemical Physics, 153 (2) 24109pp. doi:10.1063/5.0006074
	Not Yet Imported: WIREs Computational Molecular Science - journal-article : 10.1002/wcms.1340 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Lu, Tian, Chen, Qinxue (2021) Shermo: A general code for calculating molecular thermochemistry properties. Computational and Theoretical Chemistry, 1200. 113249pp. doi:10.1016/j.comptc.2021.113249
	Merrick, Jeffrey P., Moran, Damian, Radom, Leo (2007) An Evaluation of Harmonic Vibrational Frequency Scale Factors. The Journal of Physical Chemistry A, 111 (45). 11683-11700 doi:10.1021/jp073974n
	Not Yet Imported: Theoretical Chemistry Accounts - journal-article : 10.1007/s00214-007-0310-x If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A. (1980) Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions. The Journal of Chemical Physics, 72 (1) 650-654 doi:10.1063/1.438955
	Frisch, Michael J., Pople, John A., Binkley, J. Stephen (1984) Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. The Journal of Chemical Physics, 80 (7) 3265-3269 doi:10.1063/1.447079
	Bursch, Markus, Mewes, Jan‐Michael, Hansen, Andreas, Grimme, Stefan (2022) Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**. Angewandte Chemie International Edition, 61 (42) doi:10.1002/anie.202205735
	Cancès, E., Mennucci, B., Tomasi, J. (1997) A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. The Journal of Chemical Physics, 107 (8). 3032-3041 doi:10.1063/1.474659
	Mennucci, B., Cancès, E., Tomasi, J. (1997) Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method:  Theoretical Bases, Computational Implementation, and Numerical Applications. The Journal of Physical Chemistry B, 101 (49). 10506-10517 doi:10.1021/jp971959k
	Grimme, Stefan, Antony, Jens, Ehrlich, Stephan, Krieg, Helge (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics, 132 (15). 154104pp. doi:10.1063/1.3382344
	Lu, T. sobMECP program, http://sobereva.com/286 (accessed April 16, 2023).
	Mardirossian, Narbe, Head-Gordon, Martin (2016) ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. The Journal of Chemical Physics, 144 (21). 214110pp. doi:10.1063/1.4952647
	Not Yet Imported: - journal-article : 10.1021/acs.jctc.9b00239 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Iron, Mark A., Janes, Trevor (2019) Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database. The Journal of Physical Chemistry A, 123 (17). 3761-3781 doi:10.1021/acs.jpca.9b01546
	Not Yet Imported: - journal-article : 10.1021/acs.jctc.1c00694 If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G. (2009) Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. The Journal of Physical Chemistry B, 113 (18). 6378-6396 doi:10.1021/jp810292n
	Not Yet Imported: - journal-article : 10.1021/ct100326h If you would like this item imported into the Digital Library, please contact us quoting Journal ID
	Lu, Tian, Chen, Feiwu (2012) Multiwfn: A multifunctional wavefunction analyzer. Journal of Computational Chemistry, 33 (5). 580-592 doi:10.1002/jcc.22885
	Lu, Tian (2024) A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. The Journal of Chemical Physics, 161 (8). doi:10.1063/5.0216272

See Also

These are possibly similar items as determined by title/reference text matching only.

	Zhuang, Jingyuan, Yang, Wei, Cheng, Gui-Juan (2025) Mechanistic Insights into the Reversible Inhibition of d-Cycloserine in Alanine Racemase from Mycobacterium tuberculosis. Journal of Chemical Information and Modeling, 65 (5). doi:10.1021/acs.jcim.4c01763
	Lü, Xudong, Feng, Cuiyue, Lü, Ruijie, Wei, Xiyu, Fan, Shuai, Yan, Maocai, Zhu, Xiandui, Zhang, Zhifei, Yang, Zhaoyong (2022) Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT. Frontiers in Chemistry, 10. doi:10.3389/fchem.2022.1063374
	Yang, Hengzheng, Xiu, Jian, yan, Weiqi, Liu, Kaifeng, Cui, Huizi, Wang, Zhibang, He, Qizheng, Gao, Yilin, Han, Weiwei (2025) Large Language Models as Tools for Molecular Toxicity Prediction: AI Insights into Cardiotoxicity. Journal of Chemical Information and Modeling, 65 (5). doi:10.1021/acs.jcim.4c01371
	Liu, Minghao; Wang, Kaiyu; Zhang, Yan; Zhou, Xue; Li, Wannan; Han, Weiwei (2025) Mechanistic Study of Protein Interaction with Natto Inhibitory Peptides Targeting Xanthine Oxidase: Insights from Machine Learning and Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 65 (7). doi:10.1021/acs.jcim.5c00126
	Yan, Lijuan, Liu, Yongjun (2022) Mechanistic Insights into the Anaerobic Degradation of Globally Abundant Dihydroxypropanesulfonate Catalyzed by the DHPS-Sulfolyase (HpsG) Journal of Chemical Information and Modeling, 62 (11) 2880-2888 doi:10.1021/acs.jcim.2c00174
	Zhang, Fan, Zeng, Tao, Wu, Ruibo (2023) QM/MM Modeling Aided Enzyme Engineering in Natural Products Biosynthesis. Journal of Chemical Information and Modeling, 63 (16) 5018-5034 doi:10.1021/acs.jcim.3c00779
	Pavlova, Anna; Fan, Zixing; Lynch, Diane L.; Gumbart, James C. (2025) Machine Learning of Molecular Dynamics Simulations Provides Insights into the Modulation of Viral Capsid Assembly. Journal of Chemical Information and Modeling, 65 (10). doi:10.1021/acs.jcim.5c00274
	Wei, Jingjing, Liu, Yongjun (2021) Mechanistic Insights into the P450 TleB-Catalyzed Unusual Intramolecular C–N Bond Formation Involved in the Biosynthesis of Indolactam V. Journal of Chemical Information and Modeling, 61 (7) 3638-3648 doi:10.1021/acs.jcim.1c00542
	Barhoon, Mina; Mahdiuni, Hamid (2025) Exploring Protein–Protein Docking Tools: Comprehensive Insights into Traditional and Deep-Learning Approaches. Journal of Chemical Information and Modeling, 65 (13). doi:10.1021/acs.jcim.5c01029
	Fite, Shachar; Gross, Zeev (2025) Data-Driven Insights into Porphyrin Geometry: Interpretable AI for Non-Planarity and Aromaticity Analyses. Journal of Chemical Information and Modeling, 65 (9). doi:10.1021/acs.jcim.5c00518
	Mansoor, Samman; Morra, Giulia (2025) Insights into Ligand-Specific Activation Dynamics of Dopamine D2 Receptor Explored by MD Simulations. Journal of Chemical Information and Modeling, 65 (10). doi:10.1021/acs.jcim.4c02101