Chungnam National University. Graduate School of New Drug Discovery and Development.

교수진 소개

HOME교수 및 연구활동교수진 소개


교수실신약전문대학원 419호 (042-821-8626)
실험실화학정보설계실 428호 (042-821-7331)

학력 (Education)

학사: 1986~1990 경북대학교 화학과 
석사: 1990~1992 KAIST 화학과 물리화학
박사: 1992~1995 KAIST 화학과 전산물리화학



경력 (Professional Experience)

1995~1999: KAIST 화학과 Post Doc.
1999~2002: 분자설계연구소 전임연구원 
2002~2003: 한국과학기술정보연구원 초빙연구원 
2003~2011: 한국화학연구원 책임연구원
2011 ~ 현재충남대학교 신약전문대학원 신약개발학과 교수 

2016 ~ 현재: BK21플러스 수요지향적 융복합 신약개발 창의인재양성사업단장  



주요 연구 활동

1. Computer-aided Drug Design

- Molecular Dynamics Simulations for Macromolecules
- Structure-Based/Ligand-Based Drug Design
- Virtual Screening
- in silico ADMET prediction 

- Quantum Mechanics


2. Chemoinformatics

- Library design/analysis
- Database management


3. Physicochemical Properties Analysis

- Ioninzation

- Solubility

- Permeability

- Lipophilic efficiency



대표 논문



Assessment of CCSD(T), MP2, and DFT methods for the calculations of structures and interaction energies of the peptide backbone with water molecules. Kang NS, Kang YK. Chem. Phys. Lett., 2017, 687, 23-30

Design, synthesis, docking and biological evaluation of 4-phenyl-thiazole derivatives as autotaxin (ATX) inhibitors. Balupuri A, Lee DY, Lee MH, Chae S, Jung E, Kim Y, Ryu J, Kang NS*. Bioorg. Med. Chem. Lett. 2017, 27(17):4156-4164


The core regulatory network in human cells. Kim MS, Kim D, Kang NS*, Kim JR. Biochem. Biophys. Res. Commun. 2017, 484(2):348-353


A novel RIPK1 inhibitor that prevents retinal degeneration in a rat glaucoma model. Do YJ, Sul JW, Jang KH, Kang NS, Kim YH, Kim YG, Kim E. Exp. Cell. Res., 2017, 1;359(1):30-38


A Validated HPLC–MS/MS Method for the Quantification of Supinoxin in Rat Plasma and Its Application to Pharmacokinetic Study. Jeong1 JW, Seol YH, Hyun HC, Kim HR, Lee JH, Gong YD, Kang NS, Koo TS. Acta, Chromatographica, 2017, 29(4), 463-468


Quantitative assessment of kinase selectivity based the water-ring network in protein binding sites using molecular dynamics simulations, Jang D, Lee MH, Kang NS*​. J. Mol. Liq. 2016, 221, 316-322


The Discovery of New Human Coagulation Factor XIa (FXIa) Inhibitors by Synthesis, Biological Evaluation, and Structure-based Modeling, Lee MH, Song HY, Kim HR, Park KE, Kim JY, Park TK, Kim YJ, Kang NS*.​ BKCS, 2016, 37, 1105-1113


The discovery and the structural basis of an imidazo[4,5-b]pyridine-based p21-activated kinase 4 inhibitor. Park JK, Kim S, Han YJ, Kim SH, Kang NS, Lee H, Park S. Bioorg. Med. Chem. Lett. 2016, 26(11):2580-3


Suppression of Adipocyte Differentiation by Foenumoside B from Lysimachia foenum-graecum Is Mediated by PPARγ Antagonism. Kwak HJ, Choi HE, Jang J, Park SK, Cho BH, Kim SK, Lee S, Kang NS, Cheon HG. PLoS One. 2016, 11(5):e0155432


Design and synthesis of fluorescent and biotin tagged probes for the study of molecular actions of FAF1 inhibitor. Yoo SE, Yu C, Jung S, Kim E, Kang NS*. Bioorg. Med. Chem. Lett. 2016, 26(4):1169-72


Systemic optimization and structural evaluation of quinoline derivatives as transthyretin amyloidogenesis inhibitors. Kim BY, Park HG, Lee SK, Park SJ, Koo TS, Kang NS, Hong KB, Choi SW*. Eur. J. Med. Chem. 2016, 123(10), 777-787


The discovery of bioisoster compound for plumbagin using the knowledge-based rational method, Jeong SH, Choi JS, Ko YW, Kang NS*, Journal of Molecular Structure, 2015, 1085 : 84-89


Discovery of Tyk2 inhibitors via the virtual site-directed fragment-based drug design. Jang WD, Kim JT, Son HY, Park SY, Cho YS, Koo TS, Lee H, Kang NS*. Bioorg. Med. Chem. Lett. 2015, 25(18):3947-52


Inhibition of STAT3 activation by KT-18618 via the disruption of the interaction between JAK3 and STAT3, Shin DS, Jung SN, Yun J, Lee CW, Han DC, Kim BT, Min YK, Kang NS, Kwon BM, Biochemical Pharmacology, 2014, 89: 62-73


Synthesis and anti-influenza virus activity of 4-oxo- or thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-ones, Jang YJ, Achary R, Lee HW, Lee HJ, Lee CK, Han SB, Jung YS, Kang NS, Kim P, Kim M, Antiviral Research, 2014, 107:66-75


The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening, Kim JT, Jung SH, Kang SY, Ryu CK, Kang NS*, Int. J. Mol. Sci. 2014, 15: 20403-20412


The analysis of water network for kinase selectivity based on the MD simulations, Jang WD, Kim JT, Kang NS*, Journal of Molecular Liquids, 2014 191: 37-41


The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method.Jung SH, Suh JH, Kim EH, Kim JT, Yoo SE, Kang NS*, Bioorg. Med. Chem. Lett., 2013, 23(18);5155-5164


Discovery of non-LBD inhibitor for androgen receptor by structure-guide design.Ryu BJ, Kim N, Kim JT, Koo TS, Yoo SE, Jeong SH, Kim SH, Kang NS*. Bioorg Med Chem Lett. 2013 Jul 1;23(13):3887-90.


SB365, Pulsatilla saponin D, targets c-Met and exerts antiangiogenic and antitumor activities. Hong SW, Jung KH, Lee HS, Son MK, Yan HH, Kang NS, Lee J, Hong SS. Carcinogenesis. 2013 Jun 15. [Epub ahead of print]


Cardiovascular effects of a novel selective Rho kinase inhibitor, 2-(1H-indazole-5-yl)amino-4-methoxy-6-piperazino triazine (DW1865). Oh KS, Oh BK, Park CH, Seo HW, Kang NS, Lee JH, Lee JS, Ho Lee B. Eur J Pharmacol. 2013 Feb 28;702(1-3):218-26.


KRC-408, a novel c-Met inhibitor, suppresses cell proliferation and angiogenesis of gastric cancer. Hong SW, Jung KH, Park BH, Zheng HM, Lee HS, Choi MJ, Yun JI, Kang NS, Lee J, Hong SS. Cancer Lett. 2013 May 10;3 32(1):74-82.


Anti-diabetic and anti-adipogenic effects of a novel selective 11β-hydroxysteroid dehydrogenase type 1 inhibitor in the diet-induced obese mice. Park JS, Rhee SD, Jung WH, Kang NS, Kim HY, Kang SK, Ahn JH, Kim KY. Eur J Pharmacol. 2012 Sep 15;691(1-3):19-27.


Reply to "comment on 'binding free energies of inhibitors to iron porphyrin complex as a model for cytochrome P450'". Lee JY, Kang NS*, Kang YK. Biopolymers. 2012 Aug;97(8):649-50.


Synthesis, anticancer activity and pharmacokinetic analysis of 1-[(substituted 2-alkoxyquinoxalin- 3-yl)aminocarbonyl] -4-(hetero) arylpiperazine derivatives. Lee YB, Gong YD, Kim DJ, Ahn CH, Kong JY, Kang NS. Bioorg Med Chem. 2012 Feb 1;20(3):1303-9.


Binding free energies of inhibitors to iron porphyrin complex as a model for Cytochrome P450. Lee JY, Kang NS*, Kang YK. Biopolymers. 2012 Apr;97(4):219-28.


Design and synthesis of triazolopyridazines substituted with methylisoquinolinone as selective c-Met kinase inhibitors. Ryu JW, Han SY, Yun JI, Choi SU, Jung H, Ha JD, Cho SY, Lee CO, Kang NS, Koh JS, Kim HR, Lee J. Bioorg Med Chem Lett. 2011 Dec 1;21(23):7185-8.


Cooperative phosphorylation of FADD by Aur-A and Plk1 in response to taxol triggers both apoptotic and necrotic cell death. Jang MS, Lee SJ, Kang NS, Kim E. Cancer Res. 2011 Dec 1;71(23):7207-15.


 대표 특허

(1) 신규한 메타논 유도체, 이의 제조방법 및 이를 유효성분으로 함유하는 망막 질환의 예방 또는 치료용 약학적 조성물(Novel methanone derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating blindness related diseases containing the same as an active ingredient) 등록번호 10-1555033-0000 (등록일 2015-09-16)


(2) 신규한 인덴 유도체, 이의 제조방법 및 이를 유효성분으로 함유하는 망막 질환의 예방 또는 치료용 약학적 조성물 등록번호 10-1551313 (등록일 2015-09-02)


(3) 신규한 벤조[b]싸이오펜 유도체, 이의 제조방법 및 이를 유효성분으로 함유하는 망막 질환의 예방 또는 치료용 약학적 조성물(Novel bezo[b]thiophene derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating blindness related diseases containing the same as an active ingredient) 등록번호 10-1515985-0000 (등록일 2015-04-22)




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