The Wang Lab – Modeling Drug Molecules

王乾韬课题组 - 药物分子模拟

2022

2022
  • Li, Wenqing; Zhang, Jiabin; Guo, Li; Wang, Qiantao*; Importance of Three-Body Problems and Protein–Protein Interactions in Proteolysis-Targeting Chimera Modeling: Insights from Molecular Dynamics Simulations, J. Chem. Inf. Model., 2022, 62(3), 523-532


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  • Qu, Xiaoyang; Dong, Lina; Si, Yubing; Zhao, Yuan; Wang, Qiantao*; Su, Peifeng; Wang, Binju*; Reliable Prediction of the Protein–Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase, J. Chem. Theory Comput., 2022, 18(3), 1692-1700


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2021
  • Zeng, L.; Zhang, D.; Liu, Q.; Zhang, J.; Mu, K.; Gao, X.; Zhang, K.; Li, H.; Wang, Q.; Zheng, Y.; Mao, S.; Alpha-asarone Improves Cognitive Function of APP/PS1 Mice and Reducing A beta(42), P-tau and Neuroinflammation, and Promoting. Neuroscience, 2021, 458, 141-152

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  • Huang, X.; Xu, Y.; Li, J.; Lai, R.; Luo, Y.; Wang, Q.; Yang, Z.; Wu, Y.; Synthesis of aminoisoquinolines via Rh-catalyzed [4+2] annulation of benzamidamides with vinylene carbonate. Chinese Chemical Letters, 2021, 32, 3518-3521


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  • Wang, W.; Zhou, S.; Li, L.; He, Y.; Dong, X.; Gao, L.; Wang, Q.; Song, Z.*; 3-Silaazetidine: An Unexplored yet Versatile Organosilane Species for Ring Expansion toward Silaazacycles. J. Am. Chem. Soc., 2021, 143, 11141-11151


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  • Zhu, H.; Wang, W.; Li, Z.; Ma, D.; Lin, X.; Li, J.; Wang, Q.*, Ma, J.*, Calculation of Transport Parameters Using ab initio and AMOEBA Polarizable Force Field Methods. J. Phys. Chem. A, 2021, 125(22), 4918-4927


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  • Dong, X.; Yuan, X.; Song, Z.; Wang, Q.*, The development of an Amber-compatible organosilane force field for drug-like small molecules. Phys. Chem. Chem. Phys., 2021, 23, 12582-12591


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  • Zhang, J.; Mu, K.; Yang, P.; Feng, X.; Zhang, D.; Fan X.; Wang, Q.*; Mao, S.*, Synthesis, antiepileptic effects, and structure-activity relationships of α-asarone derivatives: In vitro and in vivo neuroprotective effect of selected derivatives. Bioorg. Chem., 2021, 115, 105179


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  • Yuan, X#; Zhang, D.#; Mao, S.*; Wang, Q.*, Filling the Gap in Understanding the Mechanism of GABAAR and Propofol Using Computational Approaches. J. Chem. Inf. Model., 2021, 61(4), 1889-1901


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2020
  • Hu, Y; Wang, T; Liu, YZ; Nie, RF; Yang, NH; Wang, Q; Li, GB; Wu, Y., Practical Synthesis of Benzimidazo[1,2-a]quinolines via Rh(III)-Catalyzed C-H Activation Cascade Reaction from Imidamides and Anthranils. Organic Letters, 2020, 22, 501-504


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  • Chen, Y.; Gao, X.; Liu, Q.; Zeng, L.; Zhang, K.; Mu, K.; Zhang, D.; Zou, H.; Wu, N.; Ou, J.; Wang, Q.; Mao, S., Alpha-asarone improves cognitive function of aged rats by alleviating neuronal excitotoxicity via GABAA receptors. Neuropharmacology, 2020, 162, 107843.


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  • Chen, Y.#; Zheng, Y.#; Fong, P.; Mao, S.; Wang, Q.*, The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors. Phys. Chem. Chem. Phys., 2020, 22, 9656-9663


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2019
  • Lai, R.; Wu, X.; Lv, S.; Zhang, C.; He, M.; Chen, Y.; Wang, Q.; Hai, L.; Wu, Y., Synthesis of indoles and quinazolines via additive-controlled selective C-H activation/annulation of N-arylamidines and sulfoxonium ylides. Chemical Communications, 2019, 55 (28), 4039-4042.


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  • Tang, J.; Wang, Q.; Yu, Q.; Qiu, Y.; Mei, L.; Wan, D.; Wang, X.; Li, M.; He, Q., A stabilized retro-inverso peptide ligand of transferrin receptor for enhanced liposome-based hepatocellular carcinoma-targeted drug delivery. Acta Biomaterialia, 2019, 83, 379-389.


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  • Chen, M.; Luo, Y.; Zhang, C.; Guo, L.; Wang, Q.*; Wu, Y.*, Graphene oxide mediated thiolation of indoles in water: a green and sustainable approach to synthesize 3-sulfenylindoles. Organic Chemistry Frontiers, 2019, 6 (1), 116-120.


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  • Zhang, H.; Yang, Z.; Liu, J.; Yu, X.; Wang, Q.*; Wu, Y.*, Group 9 Cp* MIII complex- catalyzed C- H olefination of arenes in water at room temperature: a study on the catalytic activity. Organic Chemistry Frontiers, 2019, 6 (7), 967-971.


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  • Li, JL; He, H; Huang, MY; Chen, YC; Luo, Y; Yan, KC; Wang, QT*; Wu, Y*.“Iridium-Catalyzed B-H Bond Insertion Reactions Using Sulfoxonium Ylides as Carbene Precursors toward alpha-Boryl Carbonyls”. Organic Letters, 2019, 21, 9005-9008.


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  • Nie, RF; Lai, RZ; Lv, SY; Xu, YY; Guo, L; Wang, QT*; Wu, Y*. “Water-mediated C-H activation of arenes with secure carbene precursors: the reaction and its application”, Chem. Commun., 2019, 55, 11418-11421.


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2018
  • 周瑶; 金辉; 邹慧熹; 陈羽; 高小凤; 王乾韬; 毛声俊, α-细辛脑亚微乳对阿尔茨海默症大鼠空间学习记忆能力的改善作用. 华西药学杂志, 2018, 33, 493-496


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  • Sang, R.; Zheng, Y.; Zhang, H.; Wu, X.; Wang, Q.; Hai, L.; Wu, Y., Palladium-catalyzed direct C-H ethoxycarbonylation of 2-aryl-1,2,3-triazoles and efficient synthesis of suvorexant. Organic Chemistry Frontiers, 2018, 5 (4), 648-652.


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  • Zhan, Z.; Yang, Z.; Ma, D.; Zhang, H.; Shi, Y.; Wang, Q.; Deng, Y.; Hai, L.; Wu, Y., Reactions of Disulfides with Silyl Phosphites to Generate Thiophosphates Under Neat Conditions. Chemsuschem, 2018, 11 (9), 1426-1431.


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  • Zhang, H.; Zhan, Z.; Lin, Y.; Shi, Y.; Li, G.; Wang, Q.; Deng, Y.; Hai, L.; Wu, Y., Visible light photoredox catalyzed thiophosphate synthesis using methylene blue as a promoter. Organic Chemistry Frontiers2018, 5 (9), 1416-1422.


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  • Zhang, Y.; Yang, Z.; Guo, L.; Li, W.; Cheng, X.; Wang, X.; Wang, Q.; Hai, L.; Wu, Y., Total synthesis of the isoquinoline alkaloid decumbenine B via Ru(III)-catalyzed C-H activation. Organic Chemistry Frontiers, 2018, 5 (10), 1604-1607.


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  • Jing, L.; Jin, H.; Guan, M.; Wu, X.; Wang, Q.*; Wu, Y.*, Metal-Free Oxidation of Thiols by N-Fluorobenzenesulfonimide: A Rapid and Efficient Method to Synthesize Disulfides. Chinese Journal of Organic Chemistry, 2018, 38 (3), 692-697.


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  • Jing, L.; Yu, X.; Guan, M.; Wu, X.; Wang, Q.*; Wu, Y.*, An Efficient Method for Sulfonylation of Amines, Alcohols and Phenols with N-Fluorobenzenesulfonimide Under Mild Conditions. Chemical Research in Chinese Universities, 2018, 34 (2), 191-196.


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  • Ma, Q.; Yu, X.; Lai, R.; Lv, S.; Dai, W.; Zhang, C.; Wang, X.; Wang, Q.*; Wu, Y.*, Cp*Rh-III /Ionic Liquid as a Highly Efficient and Recyclable Catalytic Medium for C-H Amidation. Chemsuschem, 2018, 11 (20), 3672-3678.


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  • Zhang, H.; Jing, L.; Zheng, Y.; Sang, R.; Zhao, Y.; Wang, Q.*; Wu, Y.*, Rhodium-Catalyzed ortho-Cyanation of 2-Aryl-1,2,3-triazole: An Alternative Approach to Suvorexant. European Journal of Organic Chemistry, 2018, (6), 723-729.


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  • Zhang, L.; Zhao, Y.; Yue, Q.; Fu, Q.; Hai, L.; Guo, L.; Wang, Q.*; Wu, Y.*, Preparation and Characterization of GLUT(1)-mediated Novel Brain Targeting Magnetic Nanoparticles. Letters in Drug Design & Discovery, 2018, 15 (12), 1308-1313.


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  • Zhao, Y.; Zhang, L.; Peng, Y.; Yue, Q.; Hai, L.; Guo, L.; Wang, Q.*; Wu, Y.*, GLUT(1)-mediated venlafaxine-thiamine disulfide system-glucose conjugates with "lock-in" function for central nervous system delivery. Chemical Biology & Drug Design, 2018, 91 (3), 707-716.


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2017
  • Wang, Y; Liu, FR; Wang, Q.; Xiang, HL; Jin, H; Li, H; Mao, SJ, A novel immunoliposome mediated by CD123 antibody targeting to acute myeloid leukemia cells, International Journal of Pharmaceutics, 2017, 529, 531-542

  • Liu, CW; Qi, R; Wang, Q.; Piquemal, JP; Ren, PY, Capturing Many-Body Interactions with Classical Dipole Induction Models, Journal of Chemical Theory and Computation, 2017, 13, 2751-2761

  • Ma, X.; Lv, G.; Cheng, X.; Li, W.; Sang, R.; Zhang, Y.; Wang, Q.; Hai, L.; Wu, Y., Novel cyclodextrin-modified h-BN@Pd(II) nanomaterial: An efficient and recoverable catalyst for ligand-free C-C cross-coupling reactions in water. Applied Organometallic Chemistry, 2017, 31 (12).

  • Rockers, JA ; Wang, Q; Liu, CW; Piquemal, JP; Ren, PY; Ponder, JW, An optimized charge penetration model for use with the AMOEBA force field, Physical Chemistry and Chemical Physics, 2017, 19, 276-291

  • Edupuganti, R.; Taliaferro, J.M.; Wang, Q.; Xie, X.; Cho, E.J.; Vidhu, F.; Ren, P.; Anslyn, E.V.; Bartholomeusz, C.; Dalby, K.N.; Discovery of a potent inhibitor of MELK that inhibits expression of the anti-apoptotic protein Mcl-1 and TNBC cell growth. Bioorgan. Med. Chem., 2017, 25, 2609-2616

  • 李明; 侯世祥; 毛声俊; 金辉; 王乾韬*,复方丹参冻干乳剂的制备及其体外溶出特性研究. 中草药, 2017, 48, 2632-2637


  • Deng, S.; Wang, Q.*; and Ren, P.Y.*, Estimating and modeling charge transfer from the SAPT induction energy, Journal of Computational Chemistry, 2017, 38, 2222-2231


  • Liu, F.-R.; Jin, H.; Wang, Y.; Chen, C.; Li, M.; Mao, S.-J.; Wang, Q. *; Li, H.*, Anti-CD123 antibody-modified niosomes for targeted delivery of daunorubicin against acute myeloid leukemia, Drug Delivery, 2017, 24, 882-890


  • Yu, X.; Ma, Q.; Lv, S.; Li, J.; Zhang, C.; Hai, L.; Wang, Q.*; Wu, Y.*, 1,2,3-Triazole-assisted C-H amidation by cobalt(III) catalysis. Organic Chemistry Frontiers, 2017, 4 (11), 2184-2190.


2016
  • Narth, C.; Lagardere, L.; Polack, E.; Gresh, N.; Wang, Q.; Bell, D.R.; Rackers, J.A.; Ponder, J.W.; Ren, P.Y.; Piquemal, J.-P., Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles, J. Comp. Chem., 2016 ,37 (5), 494-506

  • Qi, R.#; Wang, Q.#; and Ren, P, General van der Waals potential for common organic molecules, Bioorgan. Med. Chem., 2016, 24, 4911-4919


2015
  • Li, J.; Zheng, Y.; Yu, X.L.; Lv, S.Y.; Wang, Q.; Hai, L.; Wu, Y., Synthesis of isatins by the palladium-catalyzed intramolecular acylation of unactivated aryl C(sp(2))-H bonds, RCS Advances, 2015, 5 (125), 103280-103283

  • Zhang, C.; Lu, C.; Wang, Q.; Ponder, J.W.; Ren, P., Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate, Journal of Chemical Theory and Computation, 2015, 11, 5326-39

  • Qi, R.; Wang, L.-P.; Wang, Q.; Pande, V.; Ren, P.Y., United polarizable multipole water model for molecular mechanics simulation, J. Chem. Phys., 2015, 143, 014504

  • Wang, Q.; Edupuganti, R.; Tavares, C.D.J.; Dalby, K.N. and Ren, P., Using docking and alchemical free energy perturbation to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis, Frontiers in Molecular Biosciences, section Molecular Recognition, 2015, 2, 9


  • Wang, Q.; Rackers, J.A.; He, C.; Qi, R.; Narth, C.; Lagardere, L.; Gresh, N.; Ponder, J.W.; Piquemal, J.-P.; Ren, P., General model for treating short-range electrostatic penetration in a molecular mechanics force field, Journal of Chemical Theory and Computation, 2015, 11, 2609-2618


2014
  • Tavares, C.D.J.; Ferguson, S.B.; Giles, D.H.; Wang, Q.; Wellmann, R.M.; Warthaka, M/; Ren, P. and Dalby, K.N., The Molecular Mechanism of Eukaryotic Elongation Factor 2 Kinase Activation, J. Bio. Chem., 2014, 289, 23901-23916

  • Devkota, A.K.; Edupugantia, R.; Yan, C.; Shi, Y.; Jose, J.; Wang, Q.; Kaoud, T.S.; Cho, E.J.; Ren, P. and Dalby, K.N., Reversible Covalent Inhibition of eEF-2K by Carbonitriles, ChemBioChem, 2014, 15, 2435-2442

  • Abella, J.R.; Cheng,S.Y.; Wang, Q.; Yang, W. and Ren, P., Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field, J. Chem. Theory Comput., 2014, 10, 2792-2801

  • Xia, Z.; Wang, Q.; Mu, X.; Ren, P.; Development of AMOEBA Force Field with Advanced Electrostatics. Molecular Modeling at the Atomic Scale, 1st Ed., 2014, CRC Press, eBook ISBN 9780429194177

  • Edupuganti, R.#; Wang, Q.#; Tavares, C. D. J.; Chitjian, C. A.; Bachman, J. L.; Ren, P.; Anslyn, E. V.; Dalby, K. N., Synthesis and biological evaluation of pyrido 2,3-d pyrimidine-2,4-dione derivatives as eEF-2K inhibitors. Bioorganic & Medicinal Chemistry, 2014, 22 (17), 4910-4916.

  • Mu, X.#; Wang, Q.#; Wang, L.-P.; Fried, S. D.; Piquemal, J.-P.; Dalby, K. N.; Ren, P., Modeling Organochlorine Compounds and the sigma-Hole Effect Using a Polarizable Multipole Force Field. Journal of Physical Chemistry B, 2014, 118 (24), 6456-6465.


  • Wang, Q.; Park, J.; Devkota, A. K.; Cho, E. J.; Dalby, K. N.; Ren, P., Identification and Validation of Novel PERK Inhibitors. Journal of Chemical Information and Modeling, 2014, 54 (5), 1467-1475.


2013
  • 冯荣楷; 孟丽荣; 岳章琪; 林思伶; 王乾韬, 黄嘌呤氧化酶抑制剂对环氧合酶的分子对接及药物特性研究. 计算机与应用化学, 2013, 30, 1383-1388

2012
2011
  • Fong P.; Meng L.; Wang Q.T.; Chan M., Inspiration of the England Community Pharmacy Services for the Development of Pharmacy in China, China Pharmacy, 2011, 22, 4215-4218

  • Wang, Q.T. and Bryce, R.A. “Accounting for non-optimal interactions in molecular recognition: a study of ion-pi complexes using a QM/MM model with a dipole-polarisable MM region”, Phys. Chem. Chem. Phys., 2011, 13, 19401-19408

2010
  • Ramraj, A.; Raju, R.K.; Wang, Q.; Hillier, I.H.; Bryce, R.A.; Vincent, M.A. An evaluation of the GLYCAM06 and MM3 force field, and the PM3-D molecular orbital method for modeling prototype carbohydrate-aromatic interactions, J. Mol. Graph. Model., 2010, 29, 321-325

2009
  • Wang, Q.T. and Bryce, R.A. “Improved hydrogen bonding at the NDDO-based semi-empirical quantum mechanical/molecular mechanical interface”, Journal of Chemical Theory and Computation, 2009, 5, 2206-2211