• Title/Summary/Keyword: molecular design

Search Result 741, Processing Time 0.036 seconds

3D-QSAR of Non-peptidyl Caspase-3 Enzyme Inhibitors Using CoMFA and CoMSIA

  • Lee, Do-Young;Hyun, Kwan-Hoon;Park, Hyung-Yeon;Lee, Kyung- A.;Lee, Bon-Su;Kim, Chan-Kyung
    • Bulletin of the Korean Chemical Society
    • /
    • v.27 no.2
    • /
    • pp.273-276
    • /
    • 2006

  • Three dimensional quantitative structure-activity relationship studies for a series of isatin derivatives as a nonpeptidyl caspase-3 enzyme inhibitor were investigated using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The first approach of non-peptidyl small molecules by 3D QSAR may be useful in guiding further development of potent caspase-3 inhibitors.

  • https://doi.org/10.5012/bkcs.2006.27.2.273 인용 PDF KSCI

Biosurface Organic Chemistry: Interfacial Chemical Reactions for Applications to Nanobiotechnology and Biomedical Sciences

  • Chi, Young-Shik;Lee, Jung-Kyu K.;Lee, Kyung-Bok;Kim, Dong-Jin;Choi, In-Sung S.
    • Bulletin of the Korean Chemical Society
    • /
    • v.26 no.3
    • /
    • pp.361-370
    • /
    • 2005

  • In this review, the field of biosurface organic chemistry is defined and some examples are presented. The aim of biosurface organic chemistry, composed of surface organic chemistry, bioconjugation, and micro- and nanofabrication, is to control the interfaces between biological and non-biological systems at the molecular level. Biosurface organic chemistry has evolved into the stage, where the lateral and vertical control of chemical compositions is achievable with recent developments of nanoscience and nanotechnology. Some new findings in the field are discussed in consideration of their applicability to nanobiotechnology and biomedical sciences.

  • https://doi.org/10.5012/bkcs.2005.26.3.361 인용 PDF KSCI

Molecular Design of New Organic Electroluminescence Materials: DCM Derivatives

  • Seong, See-Yearl;Park, Sung-Soo;Seo, Jeong-In;No, Kyoung-Tai;Hong, Jong-In;Park, Su-Jin;Choi, Seung-Hoon;Lee, Han-Yong
    • 한국정보디스플레이학회:학술대회논문집
    • /
    • 2003.07a
    • /
    • pp.178-180
    • /
    • 2003

  • We performed semiempirical (AMl and ZINDO) and ab initio (HF and DFT) calculations, to investigate molecular structures and optical properties of DCM and its derivatives. DCM and its derivatives are used as a red fluorescent dopant of the organic electroluminescent host materials, $Alq_3$. We have studied the relationship between the molecular structure and the optical properties of these molecules for the improvement of EL efficiencies. Wavelength at the absorption maximum was found to be red-shifted when the molecule is substituted with both strong electron donating and withdrawing functional groups. A new red fluorescent dye was predicted by QSPR study based on calculations and experimental data.

  • PDF