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Drug Design, Development and Therapy Volume 8, 2014 - Issue
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Original Research

Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity

Can Chen1 State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, People’s Republic of China;2 College of Pharmacy and the First Affiliated Hospital, Chengdu Medical College, Chengdu, People’s Republic of China
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Ting Wang1 State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, People’s Republic of China;3 Department of Cardiology, General Hospital of Chengdu Military Command, Chengdu, People’s Republic of China
,
Fengbo Wu1 State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, People’s Republic of China
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Wei Huang4 State Key Laboratory Breeding Base of Systematic Research, Development and Utilization of Chinese Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu, People’s Republic of China
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Gu He1 State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, People’s Republic of ChinaCorrespondence[email protected] [email protected]
,
Liang Ouyang1 State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, People’s Republic of China
,
Mingli Xiang1 State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, People’s Republic of China
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Cheng Peng4 State Key Laboratory Breeding Base of Systematic Research, Development and Utilization of Chinese Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu, People’s Republic of China
&
Qinglin Jiang1 State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, People’s Republic of China;2 College of Pharmacy and the First Affiliated Hospital, Chengdu Medical College, Chengdu, People’s Republic of ChinaCorrespondence[email protected] [email protected]
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Pages 1195-1210 | Published online: 02 Sep 2014

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Bhaskarjyoti Gogoi, Dhrubajyoti Gogoi, Neelutpal Gogoi, Saurov Mahanta & Alak K. Buragohain. (2022) Network pharmacology based high throughput screening for identification of multi targeted anti-diabetic compound from traditionally used plants. Journal of Biomolecular Structure and Dynamics 40:17, pages 8004-8017.
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Chhedi Lal Gupta, Mohd. Babu Khan, Dinakara Rao Ampasala, Salman Akhtar, Upendra Nath Dwivedi & Preeti Bajpai. (2019) Pharmacophore-based virtual screening approach for identification of potent natural modulatory compounds of human Toll-like receptor 7. Journal of Biomolecular Structure and Dynamics 37:18, pages 4721-4736.
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Seethalakshmi Sakthivel & S.K.M. Habeeb. (2018) Combined pharmacophore, virtual screening and molecular dynamics studies to identify Bruton’s tyrosine kinase inhibitors. Journal of Biomolecular Structure and Dynamics 36:16, pages 4320-4337.
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Wei Huang, Lulu Cai, Can Chen, Xin Xie, Qiong Zhao, Xing Zhao, Hong-yun Zhou, Bo Han & Cheng Peng. (2016) Computational analysis of spiro-oxindole inhibitors of the MDM2-p53 interaction: insights and selection of novel inhibitors. Journal of Biomolecular Structure and Dynamics 34:2, pages 341-351.
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Articles from other publishers (7)

SALBIAH RIDWAN, LINDA ERLINA, ANTON BAHTIAR & DEWI SUKMAWATI. (2023) IDENTIFICATION AND IN SILICO ANALYSIS OF INHIBITOR ON THE WNT/β-CATENIN SIGNALING PATHWAY AS POTENTIAL DRUG FOR COLON CANCER. International Journal of Applied Pharmaceutics, pages 111-120.
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Udit Chaube, Rajdeep Dey, Suman Shaw, Bhumika D Patel & Hardik G Bhatt. (2022) Tetrahydroquinoline: an efficient scaffold as mTOR inhibitor for the treatment of lung cancer. Future Medicinal Chemistry 14:23, pages 1789-1809.
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Angeliki Mavra, Christos C. Petrou & Manos C. Vlasiou. (2022) Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-Apoptotic Protein: The Xanthohumol Hypothesis. Molecules 27:15, pages 4825.
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Maged Nasser, Naomie Salim & Hentabli Hamza. (2020) Molecular Similarity Searching Based on Deep Belief Networks with Different Molecular Descriptors. Molecular Similarity Searching Based on Deep Belief Networks with Different Molecular Descriptors.
Sudhan Debnath, Tanusree Debnath, Samhita Bhaumik, Swapan Majumdar, Arunasree M. Kalle & Vema Aparna. (2019) Discovery of novel potential selective HDAC8 inhibitors by combine ligand-based, structure-based virtual screening and in-vitro biological evaluation. Scientific Reports 9:1.
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Bin Zhao, Sijia Fan, Zhijin Fan, Haixia Wang, Nailou Zhang, Xiaofeng Guo, Dongyan Yang, Qifan Wu, Bin Yu & Shuang Zhou. (2018) Discovery of Pyruvate Kinase as a Novel Target of New Fungicide Candidate 3-(4-Methyl-1,2,3-thiadiazolyl)-6-trichloromethyl-[1,2,4]-triazolo-[3,4- b ][1,3,4]-thiadizole . Journal of Agricultural and Food Chemistry 66:46, pages 12439-12452.
Crossref
Meng Yuan, Iain W. McNaeYiyuan ChenElizabeth A. BlackburnMartin A. WearPaul A.M. Michels, Linda A. Fothergill-Gilmore, Ted HuppMalcolm D. Walkinshaw. (2018) An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor. Biochemical Journal 475:10, pages 1821-1837.
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