Publications

59. Mahesh Kumar Teli, Surendra Kumar, Dharmendra Kumar Yadav, Mi-hyun Kim* In silico identification of prolyl hydroxylase inhibitor by per‐residue energy decomposition‐based pharmacophore approach (2021). https://doi.org/10.1002/jcb.29933

58. Prema Dhorma Lama, Surendra Kumar, Kang Kim, Sangjin Ahn, Mi-hyun Kim* Quantitative Prediction on the Enantioselectivity of Multiple Chiral Iodoarene Scaffolds Based on Whole Geometry (2021). https://arxiv.org/abs/2103.14065

58. Kumar, S., Kim, M.H.* SMPLIP-Score: Predicting the Ligand Binding Affinity from Simple and Interpretable On-The-Fly Interaction Fingerprint Pattern Descriptors .J Cheminformatics 13, 28 (2021). https://doi.org/10.1186/s13321-021-00507-1

57. Kumar, S., Jang, C., Subedi, L. et al. Repurposing of FDA approved ring systems through bi-directional target-ring system dual screening. Sci Rep 10, 21133 (2020).

https://doi.org/10.1038/s41598-020-78077-9

56. Venkanna, A., Subedi, L., Teli, M.K. et al. Positioning of an unprecedented spiro[5.5]undeca ring system into kinase inhibitor space. Sci Rep 10, 21265 (2020). https://doi.org/10.1038/s41598-020-78158-9

55. Lee, S.-H.; Ahn, S.; Kim, M.H.* Comparing a Query Compound with Drug Target Classes Using 3D-Chemical Similarity. International Journal of Molecular Sciences 2020, 21 (12), 4208. https://doi.org/10.3390/ijms21124208.

54. Yadav, D.K.*, Kumar, S., Choi, E.H., Kim, M.H.* Electric-field-induced electroporation and permeation of reactive oxygen species across a skin membrane. J. Biomol. Struct. & Dyn. e-pub, 2020, https://doi.org/10.1080/07391102.2020.1730972

53. Yadav, D.K.*, Adhikari, M., Kumar, S., Ghimire, B., Han, I., Kim, M.H., Choi, E.H.* Cold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study, Scientific Reports 10.1 (2020): 1-15.

52. Lalita Subedi, Mahesh Kumar Teli, Jae Hyuk Lee, Bhakta Prasad Gaire, Mi-hyun Kim, Sun Yeou Kim*. A stilbenoid Isorhapontigenin as a potential anticancer agent against breast cancer through inhibiting sphingosine kinases/tubulin stabilization. Cancers 2019, 11(12), 1947.

51. Chandrashekar Mudithanapelli and Kim, M.H.* Metal-Free Late-Stage C(sp2)-H Functionalization of N-Aryl Amines with Various Sodium Salts, Org. Biomol. Chem., 2019, Accepted, doi: 10.1039/C9OB02217A

50. Lee J, Kumar S, Lee S-Y, Park SJ and Kim M. H.* (2019) Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods. Front. Chem. 7:779. doi: 10.3389/fchem.2019.00779; Artificial Intelligence in Chemistry

49. Teli, M. K.*, Kumar, S., Yadav, D.K., Kim, M.H.* In Silico identification of hydantoin derivatives: a novel natural prolyl hydroxylase inhibitor, J. Biomol. Struct. & Dyn. e-pub, 2020, doi.org/10.1080/07391102.2020.1714480

47. Sanghyeok Lee, Sangjin Ahn, Kim, M.H.*, How Can We Compare Different Drug Target Classes Using 3D-Similarity? , Under preparation for submission, 2019.

46. Jihyeun Lee Surendra Kumar Sang-Yoon Lee Sung Jean Park, Kim, M.H.*, Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods, ChemRxiv, 2019.

45.Surendra Kumar, Cheongyun Jang, Lalita Subedi, Sun Yeou Kim, Kim, M.H.*, Repurposing of Ring Framework through TR screening, arXiv:1904.09243. Key paper for ChOS project!

44. Mudithanapelli, Chandrashekar; Dhorma, Lama; Kim, M.H.* PIFA-Promoted, Solvent-Controlled Selective Functionalization of C(sp2)-H or C(sp3)-H: Nitration via C-N Bond Cleavage of CH3NO2, Cyanation or Oxygenation in Water, Organic Letters, 2019, 21, 9, 3098-3102; 1st Ranked Most Read Paper at May, 2019 (2989 View, 12 Altmetric)!

43. Yadav, D.K.*, Kumar, S., Choi, E.H., Chaudhary, S., Kim, M.H.* Molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species, Scientific Reports, 2019, 9, 4496.

42. Mudithanapelli, Chandrashekar; Vasam, Chandra*; Vadde, Ravinder*; Kim, M.H.* Highly Efficient & Practical N-Heterocyclic Carbene Organocatalyzed Chemoselective N1/C3-Functionalization of Isatins with Green Chemistry Principles, ACS Omega, 2018, 3, 12, 17646-17655.

41. Arramshetti Venkanna; Kyo Hee Cho; Lama Prema Dorma; Duddukuri Nandan Kumar; Jung Mi Hah; Hyeung-geun Park; Sun Yeou Kim; Kim, M.H.* Chemistry-oriented synthesis (ChOS) and target deconvolution on neuroprotective effect of a novel scaffold, oxaza spiroquinone, Eur. J. Med. Chem. 2019, 163, 453. Key paper for ChOS project!

40. Arramshetti Venkanna; Zakir Ullah; Kang Kim; Hye Su Kim; Moon Il Kim; Kim, M.H.* Plausible pnicogen bonding of epi-Cinchonidine as a chiral scaffold in catalysis, Molecular Catalysis, 2018, under 3rd revision.

39. Kim, J. W., Yadav, D. K., Kim, S. J., Lee, M. Y., Park, J. M., Kim, B. S., H.-g. Park, Kang, K. W. Anti-cancer effect of GV1001 for prostate cancer; function as a ligand of GnRHR. Endocrine-related cancer, 2018, 1(aop)

38. Tae, I. H.; Park, E. Y.; Dey, P.; Son, J. Y.; Lee, S. Y.; Jung, J. H.; Saloni; Kim, M.H.; Kim, H. S.* Novel SIRT1 inhibitor 15-deoxy-Δ12, 14-prostaglandin J2 and its derivatives exhibit anticancer activity through apoptotic or autophagic cell death pathways in SKOV3 cells. International journal of oncology, 2018, 2518.

37. Junhyung Lee, Sung Jin Cho, Kim, M.H.* Discovery of CNS-like D3R- selective antagonists using 3D pharmacophore guided virtual screening, Molecules 2018, 23(10), 2452.

36. Jang, C., Yadav, D.K., Subedi, L., Venkatesan, R., Venkanna, A., Afzal, S., Lee, E., Yoo, J., Ji, E., Kim, S., Kim, M.H.*

Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay. Scientific Reports, 2018, 8, 14921; Top 100 in Chemistry at 2018!

35. Kumar, S.†, Yadav, D.K.*†, Choi, E.H., Kim, M.H.* Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane, Scientific Reports, 2018, 8, 13272.

34 . Yadav, D.K.* Saloni, Sharma, P., Mishira S., Singh, H., Mancera R. L., Kim, K., Jang, C., Kim, M.H., Horacio Pérez-Sánchez, Cjoi, E. H., Kumar, S.*, Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking, Arch. Pharm. Res. 2018, 41, 12, 1178-1189.

33. Yadav, D.K.*†, Kumar, S.†, Choi, E.H., Sharma, P., Misra, S., Kim, M.H.* Insight Into the Molecular Dynamic Simulation Studies of Reactive Oxygen Species in Native Skin Membrane. Frontiers in Pharmacology, 2018, 6, 56.

32. Sharma, V., Jaiswal, P. K., Saran, M., Yadav, D. K.*, Saloni, Mathur, M., Swami, A. K., Kim, M.H., Misra, S., Chaudhary, S.*, Discovery of C-3 Tethered 2-oxo-benzo [1, 4] oxazines as Potent Antioxidants: Bio-Inspired Based Design, Synthesis, Biological Evaluation, Cytotoxic, and in Silico Molecular Docking Studies. Frontiers in Chemistry, 2018, 6, 56.

31. Yadav, D.K.*, Kumar, S., Misra, S., Yadav, L., Teli, M., Sharma, P., Chaudhary, S., Kumar, N., Choi, E.H., Kim, H.S. Kim, M.H.*,

Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study, Scientific Reports, 2018, 8, 4777.

30. Cheon, J. H., Kim, K. S., Yadav, D. K., Kim, M. H., Kim, H. S., & Yoon, S. The JAK2 inhibitors CEP-33779 and NVP-BSK805 have high P-gp inhibitory activity and sensitize drug-resistant cancer cells to vincristine. Biochemical and Biophysical Research Communications, 2017, 490(4), 1176-1182.

29. Yadav, D. K.*, Kumar, S., Saloni, H. S., Kim, M. H., Sharma, P., Misra, S., & Khan, F. Molecular docking, Qsar and aDMeT studies of withanolide analogs against breast cancer. Drug Design, Development and Therapy, 2017, 11, 1859.

28. Venkanna, A.; Kwon, O. W.; Afzal, S.; Jang, C.; Cho, K.; Yadav, D. K.; Kim, K.; Park, H.-g.; Chun, K.-H.; Kim, S. Y.* ; Kim, M.-h.*, Pharmacological use of a novel scaffold, anomeric N,N-diarylamino tetrahydropyran: molecular similarity search, chemocentric target profiling, and experimental evidence, Scientific Reports, 2017, 7, 12535; Key paper for ChOS project!

26. Kim, H.*; Jang, C.; Yadav, D. K.; Kim, M.-h.*, The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix, J. Cheminformatics, 2017, 9, 21; Key paper for ChOS project!

25. Kwon, S. J.; Hwang, S. J.; Jung, Y.; Park, H. G.; Kim, M. H.; Park, Y.*; Lee, H. J.* A synthetic Nitraria alkaloid, isonitramine protects pancreatic β-cell and attenuates postprandial hyperglycemia. Metabolism, 2017, 70, 107-115.

24. Yadav, D. K.*; Rai, R.; Kumar, N.; Singh, S.; Misra, S.; Sharma, P.; Shaw, P.; Pérez-Sánchez, H.; Mancera, R. L.; Choi, E.H.;

Kim, M. H.; Pratap, R.*, New arylated benzo [h] quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage. Scientific Reports, 2016, 6, 38218.

23. Lee, T. H.; Park, S.; Yoo, G.; Jang, C.; Kim, M. H.; Kim, S. H.; Kim, S. Y. *, Demethyleugenol β-Glucopyranoside Isolated from Agastache rugosa Decreases Melanin Synthesis via Down-regulation of MITF and SOX9. J. Agric. Food Chem. 2016, 64, 41, 7733–7742.

21. Park, C.; Ha,M. W.; Kim, B.; Hong,S.;Kim, D.; Park, Y.; Kim,M.-h.; Le, J. K.;Lee,J.;Park, H.-g.*, Enantioselective α-alkylation of benzylideneamino tert-butyl malonates by phase-transfer catalysis, Adv. Syn. Cat. 2015, 357, 2841-2848.

19. Gadhe, C. G.; Lee, E.; Kim, M.-h.*, Finding new scaffolds of JAK3 inhibitors in public database: 3D-QSAR models & shape-based screening, Arch. Pharm. Res. 2015, 38, 11, 2008- 2019.

Chosen as 'Cover page'

18. Ha, M. W.; Lee, M.; Choi, S.; Kim, S.; Hong, S.; Park, Y.; Kim, M.-h.; Kim, T.-S.; Lee, J.; Lee, J. K.; Park, H.-g.*, Construction of chiral α-amino quaternary stereogenic centers via phase-transfer catalyzed enantioselective alpha-alkylation of α-amidomalonate, J. Org. Chem. 2015, 80, 6, 3270-3279.

17. Kim, M.-h.; Lee, J.; Hah, J.-M.*, De novo design and synthesis of a γ-turn peptidomimetic scaffold and its application as JNK3 allosteric ligand, Chem. - Asian J. 2015, 10, 6, 1318-26.

16. Hong, S.; Kim, M.; Jung, M.; Ha, M. W.; Lee, M.; Park, Y.; Kim, M.-h.; Kim, T.-S.; Lee, J.; Park, H.-g.*, Enantioselective synthesis of α-halo-α-alkylmalonates via phase-transfer catalytic α-alkylation, Org. Biomol. Chem. 2014, 12, 1510.

[2005~2013] Before Gachon University

15. Ha, M. W.; Hong, C.; Park, C.; Park, Y.; Lee, J.; Kim, M.-h.; Lee, J.; Park, H.-g.*, Enantioselective phase-transfer catalytic α-alkylation of 2-methylbenzyl tert-butyl malonates, Org. Biomol. Chem. 2013, 11, 4030.

14. Kim, M.-h.; Lee, J.; Jung, K.; Kim, M.; Park, Y.-J.; Ahn, H.; Kwon, Y. H.; Hah, J.-M.*, Syntheses and biological evaluation of 1-heteroaryl-2-aryl-1H-benzimidazole derivatives as c-Jun N-terminal kinase inhibitors with neuroprotective effects, Bioorg. Med. Chem. 2013, 2271.

12. Lee, M.; Lee, Y.-J.; Park , E; Park , Y.; Ha, M. W.; Hong, S.; Lee, Y.-J.; Kim, T.-S.; Kim, M.-h.; Park, H.-g.*, Highly enantioselective synthesis of 2-phenyl-5-alkylprolines using phase-transfer catalytic alkylation, Org. Biomol. Chem. 2013, 11, 2039.

11. Ha, M. W.; Lee, H.; Yi, H. Y.; Park, Y.; Kim, S.; Hong, S.; Lee, M.; Kim, M.-h.; Kim, T.-S.; Park, H.-g.*, Enantioselective phase-transfer catalytic α-benzylation and α-allylation of α-tert-butoxycarbonyllactones, Adv. Syn. Cat. 2013, 355, 637.

10. Hong, S.; Lee, M.; Jung, M.; Park, Y.; Kim, M.-h.; Park, H.-g.*, Efficient synthetic method of psammaplin A, Tett. Lett. 2012, 53, 4209.

9. Park, Y; Lee, Y. J.; Hong S.; Kim, M.-h.; Lee, J. K.; Jew, S.-s.; Park, H.-g.*, Highly Enantioselective Phase-Transfer Catalytic α-Alkylation of α-tert-Butoxycarbonyllactams: Construction of β-Quaternary Chiral Pyrrolidine and Piperidine Systems, Adv. Syn. Cat. 2011, 353, 3313.

8. Kim, M.-h.; Chung, J.; Ryu, J.-S.; Hah, J.-M.*, Structure tuning of pyrazolylpyrrole derivatives as ERK kinase inhibitors utilizing double tools of 3D-QSAR and side-chain hopping, Bioorg. Med. Chem. Lett. 2011, 21, 4900.

7. Hong, S.; Lee, J.; Kim, M.; Park, Y.; Park, C.; Kim, M.-h.; Jew, S.-s.; Park, H.-g.*, Highly enantioselective synthesis of α,α-dialkylmalonates by phase-transfer catalytic desymmetrization, J. Am. Chem. Soc. 2011, 133, 4924.

6. Kim, M.-h.; Kim, M.; Yu, H.; Kim, H.; Yoo, K. H.; Sim, T.; Hah, J.-M.*, Structure based design and syntheses of amino-1H-pyrazole amide derivatives as selective Raf kinase inhibitors in melanoma cells, Bioorg. Med. Chem. 2011, 19, 1915.

5. Lee, Y.-j.; Park.Y.; Kim, M.-h.; Jew, S.-s.; Park, H.-g.*, An enantioselective synthesis of (+)-Polyoxamic acid via phase-transfer catalytic alkylation and asymmetric dihydroxylation, J. Org. Chem. 2011, 76, 740.

4. Kim, M.-h.; Park.Y.; Jeong, B.-s.; Park, H.-g.*; Jew, S.-s.*, Synthesis of (-)-Paroxetine via enantioselective phase-transfer catalytic mono-alkylation of malonamide ester. Org. Lett. 2010, 12, 2826.

3. Kim, M.-h.; Choi, S.-h.; Lee, Y.-j.; Lee, J.; Nam, K.; Jeong, B.-s.; Park, H.-g.*; Jew, S.-s.*, The highly enantioselective phase-transfer catalytic mono-alkylation of malonamic esters. Chem. Comm. 2009, 782.

2. Lee, J.; Kim, M.-h.; Jew, S.-s.; Park, H.-g.*; Jeong, B.-s., Phase-transfer catalytic aza-Michael addition of tert-butyl benzyloxycarbamate to electron-deficient olefins, Chem. Comm. 2008, 1932.

1. Park, H.-g.*; Choi, J.-y.; Kim, M.-h.; Choi, S.-h.; Park, M.-k.; Lee, J.; Suh, Y.-g.; Cho, H.; Oh, U.; Kim, H.-d.; Joo, Y.-h.; Shin, S-s.; Kim, J.-k.; Jeong, Y.-s; Koh, H.-j.; Park, Y.-h.; Jew, S.-s.*, Biarylcarboxybenzamide derivatives as potent vanilloid receptor (VR1) antagonistic ligands, Bioorg. Med. Chem. Lett. 2005, 15, 631.