Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

被引：29

作者：

Chinnasamy, Sathishkumar ^{[1
,2
]}

Selvaraj, Gurudeeban ^{[3
,4
,5
]}

Kaushik, Aman Chandra ^{[1
,2
,4
]}

Kaliamurthi, Satyavani ^{[3
,5
]}

Chandrabose, Selvaraj ^{[6
]}

Singh, Sanjeev Kumar ^{[6
]}

Thirugnanasambandam, Ramanathan ^{[7
]}

Gu, Keren ^{[3
,5
]}

Wei, Dong-Qing ^{[1
,2
,3
,4
]}

机构：

[1] Shanghai Jiao Tong Univ, State Key Lab Microbial Metab, Sch Life Sci & Biotechnol, Minist Educ, Shanghai, Peoples R China

[2] Shanghai Jiao Tong Univ, Joint Lab Int Cooperat Metab & Dev Sci, Minist Educ, Shanghai 200240, Peoples R China

[3] Henan Univ Technol, Coll Food Sci & Engn, Ctr Interdisciplinary Sci Computat Life Sci, Zhengzhou, Henan, Peoples R China

[4] Peng Cheng Lab, Shenzhen, Guangdong, Peoples R China

[5] Henan Univ Technol, Coll Chem Chem Engn & Environm, Zhengzhou, Henan, Peoples R China

[6] Alagappa Univ, Sch Biol Sci, Dept Bioinformat, Karaikkudi, Tamil Nadu, India

[7] Annamalai Univ, Fac Marine Sci, Ctr Adv Study Marine Biol, Parangipettai, Tamil Nadu, India

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2020年 / 38卷 / 14期

基金：

中国博士后科学基金;

关键词：

KAEMPFEROL; AKT;

D O I：

10.1080/07391102.2019.1674695

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

引用

页码：4325 / 4335

页数：11

共 15 条

[1]

Boadi William Y., 2018, Journal of Dietary Supplements, V15, P814, DOI 10.1080/19390211.2017.1401572

[2] SARI 56497, an Exquisitely Selective Inhibitor of Aurora Kinases [J].

Carry, Jean-Christophe ;

Clerc, Francois ;

Minoux, Herve ;

Schio, Laurent ;

Mauger, Jacques ;

Nair, Anil ;

Parmantier, Eric ;

Le Moigne, Ronan ;

Delorme, Cecile ;

Nicolas, Jean-Paul ;

Krick, Alain ;

Abecassis, Pierre-Yves ;

Crocq-Stuerga, Veronique ;

Pouzieux, Stephanie ;

Delarbre, Laure ;

Maignan, Sebastien ;

Bertrand, Thomas ;

Bjergarde, Kirsten ;

Ma, Nina ;

Lachaud, Sylvette ;

Guizani, Houlfa ;

Lebel, Remi ;

Doerflinger, Gilles ;

Monget, Sylvie ;

Perron, Sebastien ;

Gasse, Francis ;

Angouillant-Boniface, Odile ;

Filoche-Romme, Bruno ;

Murer, Michel ;

Gontier, Sylvie ;

Prevost, Celine ;

Monteiro, Marie-Line ;

Combeau, Cecile .

JOURNAL OF MEDICINAL CHEMISTRY, 2015, 58 (01) :362-375

[3] Antimicrobial and Radical Scavenging Effects of Alkaloid Extracts from Rhizophora Mucronata [J].

Gurudeeban, S. ;

Ramanathan, T. ;

Satyavani, K. .

PHARMACEUTICAL CHEMISTRY JOURNAL, 2015, 49 (01) :34-37

[4]

Gurudeeban S., 2014, Biomed. Prev. Nutr, V4, P555, DOI [10.1016/j.bionut.2014.08.002, DOI 10.1016/J.BIONUT.2014.08.002]

[5]

Gurudeeban Selvaraj Gurudeeban Selvaraj, 2014, Research Journal of Phytochemistry, V8, P133

[6] RETRACTED: Kaempferol suppresses proliferation but increases apoptosis and autophagy by up-regulating microRNA-340 in human lung cancer cells (Retracted article. See vol. 150, 2022) [J].

Han, Xue ;

Liu, Chun-Fang ;

Gao, Na ;

Zhao, Jing ;

Xu, Jian .

BIOMEDICINE & PHARMACOTHERAPY, 2018, 108 :809-816

[7] Exploration of Novel Human Tyrosinase Inhibitors by Molecular Modeling, Docking and Simulation Studies [J].

Hassan, Mubashir ;

Ashraf, Zaman ;

Abbas, Qamar ;

Raza, Hussain ;

Seo, Sung-Yum .

INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2018, 10 (01) :68-80

[8] Kaempferol Inhibits the Invasion and Migration of Renal Cancer Cells through the Downregulation of AKT and FAK Pathways [J].

Hung, Tung-Wei ;

Chen, Pei-Ni ;

Wu, Hsu-Chen ;

Wu, Sheng-Wen ;

Tsai, Pao-Yu ;

Hsieh, Yih-Shou ;

Chang, Horng-Rong .

INTERNATIONAL JOURNAL OF MEDICAL SCIENCES, 2017, 14 (10) :984-993

[9] Luteolin Inhibits Tumorigenesis and Induces Apoptosis of Non-Small Cell Lung Cancer Cells via Regulation of MicroRNA-34a-5p [J].

Jiang, Ze-Qun ;

Li, Mu-Han ;

Qin, Yue-Mu ;

Jiang, Hai-Ying ;

Zhang, Xu ;

Wu, Mian-Hua .

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 19 (02)

[10] Computational and in vitro insights on snake venom phospholipase A2 inhibitor of phytocompound ikshusterol3-O-glucoside of Clematis gouriana Roxb. ex DC. [J].

Muthusamy, Karthikeyan ;

Chinnasamy, Sathishkumar ;

Nagarajan, Subbiah ;

Sivaraman, Thirunavukkarasu .

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2018, 36 (16) :4197-4208

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