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Expert Opinion on Drug Discovery Volume 14, 2019 - Issue 8
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Review

Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design

Paulo J. CostaCentro de Quı́mica e Bioquı́mica, Departamento de Quı́mica e Bioquı́mica, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, Lisboa, Portugal;University of Lisboa, Faculty of Sciences, BioISI - Biosystems & Integrative Sciences Institute, Lisboa, PortugalCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-0492-6666View further author information
ORCID Icon,
Rafael NunesCentro de Quı́mica e Bioquı́mica, Departamento de Quı́mica e Bioquı́mica, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, Lisboa, Portugal;University of Lisboa, Faculty of Sciences, BioISI - Biosystems & Integrative Sciences Institute, Lisboa, PortugalORCID Iconhttp://orcid.org/0000-0002-9014-0570View further author information
ORCID Icon &
Diogo Vila-ViçosaCentro de Quı́mica e Bioquı́mica, Departamento de Quı́mica e Bioquı́mica, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, Lisboa, Portugal;University of Lisboa, Faculty of Sciences, BioISI - Biosystems & Integrative Sciences Institute, Lisboa, PortugalORCID Iconhttp://orcid.org/0000-0001-6620-0484View further author information
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Pages 805-820 | Received 22 Mar 2019, Accepted 13 May 2019, Published online: 27 May 2019

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Dmitry A. Shulga, Natalia A. Tserkovnikova, Dmitry N. Tarasov & Dmitry G. Tovbin. (2023) Investigation of the tight binding mechanism of a new anticoagulant DD217 to factor Xa by means of molecular docking and molecular dynamics. Journal of Biomolecular Structure and Dynamics 41:10, pages 4723-4734.
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Palanisamy Deepa & Duraisamy Thirumeignanam. (2022) Understanding the impact of anticancer halogenated inhibitors and various functional groups (X = Cl, F, CF3, CH3, NH2, OH, H) of casein kinase 2 (CK2). Journal of Biomolecular Structure and Dynamics 40:11, pages 5036-5052.
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Palanisamy Deepa & Duraisamy Thirumeignanam. (2022) Rising trend on the halogen and non-halogen derivatives (Br, Cl, CF3, F, CH3 and NH2) in ruminal β-d-Xylopyranose – a quantum chemical perspective. Journal of Biomolecular Structure and Dynamics 40:1, pages 449-467.
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Marcel M. Popa, Dan G. Dumitrescu, Sergiu Shova, Isabela Man, Arie van der Lee & Florea Dumitrascu. (2023) The role of halogen bonding in the interaction landscape directing the crystal packing in a homologous series of halogenated coumarin derivatives. Journal of Molecular Structure 1292, pages 136112.
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Lee Brammer, Anssi Peuronen & Thomas M. Roseveare. (2023) Halogen bonds, chalcogen bonds, pnictogen bonds, tetrel bonds and other σ-hole interactions: a snapshot of current progress. Acta Crystallographica Section C Structural Chemistry 79:6, pages 204-216.
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Lijuan Feng, Yihui Yuan, Bingjie Yan, Tiantian Feng, Yaping Jian, Jiacheng Zhang, Wenyan Sun, Ke Lin, Guangsheng Luo & Ning Wang. (2022) Halogen hydrogen-bonded organic framework (XHOF) constructed by singlet open-shell diradical for efficient photoreduction of U(VI). Nature Communications 13:1.
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Laichun Luo, Qiang Wang, Yuanhang Xiang, Xiaozhi Peng & Chunling Hu. (2022) Synthesis and biological evaluation of novel thiazolo[4,5-d]pyrimidin-7(6H)-ones as topoisomerase I inhibitors. Chemistry of Heterocyclic Compounds 57:12, pages 1220-1229.
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Krishnan Balasubramanian. (2021) Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons. Theoretical Chemistry Accounts 140:5.
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Olga M. Zarechnaya, Aleksei A. Anisimov, Eugenii Yu Belov, Nikolai I. Burakov, Alexander L. Kanibolotsky & Vasilii A. Mikhailov. (2021) Polycentric binding in complexes of trimethylamine- N -oxide with dihalogens . RSC Advances 11:11, pages 6131-6145.
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Edward R. T. Tiekink. (2021) Supramolecular architectures sustained by delocalised C–I⋯π(arene) interactions in molecular crystals and the propensity of their formation. CrystEngComm 23:4, pages 904-928.
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Hui Dong, Songtao Dong, Poul Erik Hansen, Dimitrios Stagos, Xiukun Lin & Ming Liu. (2020) Progress of Bromophenols in Marine Algae from 2011 to 2020: Structure, Bioactivities, and Applications. Marine Drugs 18:8, pages 411.
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Marco Campetella, Nicola De Mitri & Giacomo Prampolini. (2020) Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase. The Journal of Chemical Physics 153:4.
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Zhengdan Zhu, Zhijian Xu & Weiliang Zhu. (2020) Interaction Nature and Computational Methods for Halogen Bonding: A Perspective. Journal of Chemical Information and Modeling 60:6, pages 2683-2696.
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Eric S. Marsan & Craig A. Bayse. (2020) A Halogen Bonding Perspective on Iodothyronine Deiodinase Activity. Molecules 25:6, pages 1328.
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Rafał Kurczab, Katarzyna Kucwaj-Brysz & Paweł Śliwa. (2019) The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor. Molecules 25:1, pages 91.
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Revannath L. Sutar & Stefan M. Huber. (2019) Catalysis of Organic Reactions through Halogen Bonding. ACS Catalysis 9:10, pages 9622-9639.
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