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Journal of Biomolecular Structure and Dynamics Volume 38, 2020 - Issue 1
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Research Articles

Negative allosteric modulators of cannabinoid receptor 2: protein modeling, binding site identification and molecular dynamics simulations in the presence of an orthosteric agonist

Pankaj PandeyDepartment of BioMolecular Sciences, Division of Medicinal Chemistry, School of Pharmacy, The University of Mississippi, University, MS, USA; ORCID Iconhttp://orcid.org/0000-0001-9128-8254View further author information
ORCID Icon,
Kuldeep K. RoyDepartment of BioMolecular Sciences, Division of Medicinal Chemistry, School of Pharmacy, The University of Mississippi, University, MS, USA; ;National Institute of Pharmaceutical Education and Research (NIPER), Kolkata, India; ORCID Iconhttp://orcid.org/0000-0001-9623-0617View further author information
ORCID Icon &
Robert J. DoerksenDepartment of BioMolecular Sciences, Division of Medicinal Chemistry, School of Pharmacy, The University of Mississippi, University, MS, USA; ;Research Institute of Pharmaceutical Sciences, School of Pharmacy, The University of Mississippi, University, MS, USACorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-3789-1842View further author information
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Pages 32-47 | Received 14 Aug 2018, Accepted 27 Dec 2018, Published online: 05 Feb 2019

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Kuldeep K. Roy. (2022) Structural basis for the binding of a selective inverse agonist AF64394 with the human G-protein coupled receptor 3 (GPR3). Journal of Biomolecular Structure and Dynamics 40:20, pages 10181-10190.
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Jingwei Wu, Weiya Li, Zhihui Zheng, Xinhua Lu, Huan Zhang, Ying Ma & Runling Wang. (2021) Design, synthesis, biological evaluation, common feature pharmacophore model and molecular dynamics simulation studies of ethyl 4-(phenoxymethyl)-2-phenylthiazole-5-carboxylate as Src homology-2 domain containing protein tyrosine phosphatase-2 (SHP2) inhibitors. Journal of Biomolecular Structure and Dynamics 39:4, pages 1174-1188.
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Paula Morales & Nadine Jagerovic. (2020) Novel approaches and current challenges with targeting the endocannabinoid system. Expert Opinion on Drug Discovery 15:8, pages 917-930.
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Mohd Ashraf Rather, Subhajit Dutta, Praveen Kumar Guttula, Bhushan C. Dhandare, S. I. Yusufzai & Mehar Imran Zafar. (2020) Structural analysis, molecular docking and molecular dynamics simulations of G-protein-coupled receptor (kisspeptin) in fish. Journal of Biomolecular Structure and Dynamics 38:8, pages 2422-2439.
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Jara Bouma, Jeremy D. Broekhuis, Cas van der Horst, Poulami Kumar, Alessia Ligresti, Mario van der Stelt & Laura H. Heitman. (2023) Dual allosteric and orthosteric pharmacology of synthetic analog cannabidiol-dimethylheptyl, but not cannabidiol, on the cannabinoid CB2 receptor. Biochemical Pharmacology 218, pages 115924.
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Jiayi Yuan, Bo Yang, Guanyu Hou, Xiang-Qun Xie & Zhiwei Feng. (2023) Targeting the endocannabinoid system: Structural determinants and molecular mechanism of allosteric modulation. Drug Discovery Today 28:7, pages 103615.
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Raahul Sharma, Sameek Singh, Zak M. Whiting, Maximilian Molitor, Andrea J. Vernall & Natasha L. Grimsey. (2023) Novel Cannabinoid Receptor 2 (CB2) Low Lipophilicity Agonists Produce Distinct cAMP and Arrestin Signalling Kinetics without Bias. International Journal of Molecular Sciences 24:7, pages 6406.
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Jiayi Yuan, Chen Jiang, Junmei Wang, Chih-Jung Chen, Yixuan Hao, Guangyi Zhao, Zhiwei Feng & Xiang-Qun Xie. (2022) In Silico Prediction and Validation of CB2 Allosteric Binding Sites to Aid the Design of Allosteric Modulators. Molecules 27:2, pages 453.
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Erika Liktor-Busa, Attila Keresztes, Justin LaVigne, John M. Streicher & Tally M. Largent-Milnes. (2021) Analgesic Potential of Terpenes Derived from Cannabis sativa . Pharmacological Reviews 73:4, pages 1269-1297.
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Gábor Turu, Eszter Soltész-Katona, András Dávid Tóth, Cintia Juhász, Miklós Cserző, Ádám Misák, András Balla, Marc G. Caron & László Hunyady. (2021) Biased Coupling to β-Arrestin of Two Common Variants of the CB2 Cannabinoid Receptor. Frontiers in Endocrinology 12.
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Rebecca Ferrisi, Costanza Ceni, Simone Bertini, Marco Macchia, Clementina Manera & Francesca Gado. (2021) Medicinal Chemistry approach, pharmacology and neuroprotective benefits of CB2R modulators in neurodegenerative diseases. Pharmacological Research 170, pages 105607.
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Hebaallah Mamdouh Hashiesh, Charu Sharma, Sameer N. Goyal, Bassem Sadek, Niraj Kumar Jha, Juma Al Kaabi & Shreesh Ojha. (2021) A focused review on CB2 receptor-selective pharmacological properties and therapeutic potential of β-caryophyllene, a dietary cannabinoid. Biomedicine & Pharmacotherapy 140, pages 111639.
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Catharine A. Mielnik, Vincent M. Lam & Ruth A. Ross. (2021) CB1 allosteric modulators and their therapeutic potential in CNS disorders. Progress in Neuro-Psychopharmacology and Biological Psychiatry 106, pages 110163.
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Francesca Gado, Kawthar A. Mohamed, Serena Meini, Rebecca Ferrisi, Simone Bertini, Maria Digiacomo, Felicia D’Andrea, Lesley A. Stevenson, Robert B. Laprairie, Roger G. Pertwee & Clementina Manera. (2021) Variously substituted 2-oxopyridine derivatives: Extending the structure-activity relationships for allosteric modulation of the cannabinoid CB2 receptor. European Journal of Medicinal Chemistry 211, pages 113116.
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Lu Hou, Jian Rong, Ahmed Haider, Daisuke Ogasawara, Cassis Varlow, Michael A. Schafroth, Linjing Mu, Jiefeng Gan, Hao Xu, Christopher J. Fowler, Ming-Rong Zhang, Neil Vasdev, Simon Ametamey, Benjamin F. Cravatt, Lu Wang & Steven H. Liang. (2020) Positron Emission Tomography Imaging of the Endocannabinoid System: Opportunities and Challenges in Radiotracer Development. Journal of Medicinal Chemistry 64:1, pages 123-149.
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Caitlin R.M. Oyagawa & Natasha L. Grimsey. 2021. Biomolecular Interactions Part A. Biomolecular Interactions Part A 83 132 .
Yash Pal Singh, Gullanki Naga Venkata Charan Tej, Amruta Pandey, Khushbu Priya, Pankaj Pandey, Gauri Shankar, Prasanta Kumar Nayak, Geeta Rai, Amar G. Chittiboyina, Robert J. Doerksen, Swati Vishwakarma & Gyan Modi. (2020) Design, synthesis and biological evaluation of novel naturally-inspired multifunctional molecules for the management of Alzheimer’s disease. European Journal of Medicinal Chemistry 198, pages 112257.
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Adam Stasiulewicz, Katarzyna Znajdek, Monika Grudzień, Tomasz Pawiński & Joanna I. Sulkowska. (2020) A Guide to Targeting the Endocannabinoid System in Drug Design. International Journal of Molecular Sciences 21:8, pages 2778.
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Estefanía Moreno, Milena Cavic, Ana Krivokuca, Vicent Casadó & Enric Canela. (2019) The Endocannabinoid System as a Target in Cancer Diseases: Are We There Yet?. Frontiers in Pharmacology 10.
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