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Journal of Biomolecular Structure and Dynamics Volume 36, 2018 - Issue 11
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Research Article

Identification of novel PPARα/γ dual agonists by virtual screening, ADMET prediction and molecular dynamics simulations

Xin LiuTianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin300070, China
,
Zhi JingTianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin300070, China
,
Wen-Qing JiaTianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin300070, China
,
Shu-Qing WangTianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin300070, China
,
Ying MaTianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin300070, ChinaCorrespondence[email protected]
,
Wei-Ren XuTianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research, Tianjin300193, China
,
Jian-Wen LiuState Key Laboratory of Bioreactor Engineering & Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai200237, ChinaCorrespondence[email protected]
&
Xian-Chao ChengTianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin300070, ChinaCorrespondence[email protected]
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Pages 2988-3002 | Received 21 Jun 2017, Accepted 23 Aug 2017, Published online: 05 Oct 2017

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Mossammad U. C. Sultana, Md. Giash Uddin, Md. Billal Hossain, Md Ackas Ali, Zannatul Ferdous Sonia, Suprio Kamal & Mohammad A. Halim. (2022) Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer. Molecular Simulation 48:4, pages 314-321.
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Xiao-Yan Feng, Ting-Ting Ding, Ya-Ya Liu, Wei-Ren Xu & Xian-Chao Cheng. (2021) In-silico identification of peroxisome proliferator-activated receptor (PPAR)α/γ agonists from Ligand Expo Components database. Journal of Biomolecular Structure and Dynamics 39:5, pages 1853-1864.
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Virendra Nath, Rohini Agrawal & Vipin Kumar. (2020) Structure based docking and molecular dynamics studies: Peroxisome proliferator-activated receptors –α/γ dual agonists for treatment of metabolic disorders. Journal of Biomolecular Structure and Dynamics 38:2, pages 511-523.
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Jiayue Wang, Bohong Wang & Yan Zhang. (2020) Agonism activities of lyso-phosphatidylcholines (LPC) Ligands binding to peroxisome proliferator-activated receptor gamma (PPARγ). Journal of Biomolecular Structure and Dynamics 38:2, pages 398-409.
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Wenqing Jia, Shuyu Luo, Wennan Zhao, Weiren Xu, Yuxu Zhong & Dexin Kong. (2022) Discovery of Novel PI3Kδ Inhibitors Based on the p110δ Crystal Structure. Molecules 27:19, pages 6211.
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Asma Sellami, Manon Réau, Matthieu Montes & Nathalie Lagarde. (2022) Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns. Frontiers in Endocrinology 13.
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Mabozou Kpemissi, Adrian-Valentin Potârniche, Povi Lawson-Evi, Kossi Metowogo, Mamatchi Melila, Pare Dramane, Marian Taulescu, Vivek Chandramohan, Doddamavattur Shivalingaiah Suhas, Tumbadi Adinarayanashetty Puneeth, Vijaya KUMAR. S, Laurian Vlase, Sanda Andrei, Kwashie Eklu-Gadegbeku, Bogdan Sevastre & Veeresh Prabhakar Veerapur. (2020) Nephroprotective effect of Combretum micranthum G. Don in nicotinamide-streptozotocin induced diabetic nephropathy in rats: In-vivo and in-silico experiments. Journal of Ethnopharmacology 261, pages 113133.
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Wen-Qing Jia, Xiao-Yan Feng, Ya-Ya Liu, Zhen-Zhen Han, Zhi Jing, Wei-Ren Xu & Xian-Chao Cheng. (2020) Identification of Phosphoinositide-3 Kinases Delta and Gamma Dual Inhibitors Based on the p110δ/γ Crystal Structure. Letters in Drug Design & Discovery 17:6, pages 772-786.
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Mabozou Kpemissi, Kwashie Eklu-Gadegbeku, Veeresh P. Veerapur, Mihai Negru, Marian Taulescu, Vivek Chandramohan, Jagadheshan Hiriyan, Siddalingesh M. Banakar, Thimmaiah NV, Doddamavattur Shivalingaiah Suhas, Tumbadi Adinarayanashetty Puneeth, Sachidananda Vijayakumar, Kossi Metowogo & Kodjo Aklikokou. (2019) Nephroprotective activity of Combretum micranthum G. Don in cisplatin induced nephrotoxicity in rats: In-vitro, in-vivo and in-silico experiments. Biomedicine & Pharmacotherapy 116, pages 108961.
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