A new strategy for molecular modeling and receptor-based design of carborane containing compounds

Jayaseharan Johnsamuel, Youngjoo Byun, Thomas P. Jones, Yasuyuki Endo, Werner Tjarks

Research output: Contribution to journalArticle

Abstract

Difficulties associated with computer-aided molecular design (CAMD) of carborane containing molecules have hampered drug development in boron neutron capture therapy (BNCT). A new approach of modeling and docking of carborane containing molecules with the readily available software packages hyperchem, sybyl and flexx is described. This new method is intended as a guide for boron chemists interested in using CAMD of carborane containing agents for medical applications such as BNCT.

Original languageEnglish (US)
Pages (from-to)223-231
Number of pages9
JournalJournal of Organometallic Chemistry
Volume680
Issue number1-2
DOIs
StatePublished - Aug 29 2003
Externally publishedYes

Fingerprint

Boron Neutron Capture Therapy
carborane
Computer-Aided Design
Boron
Molecular modeling
boron
therapy
Neutrons
neutrons
Molecules
Software
Medical applications
Software packages
molecules
drugs
Pharmaceutical Preparations
computer programs

Keywords

  • Carborane
  • Computer-aided molecular design
  • Docking
  • Estrogen receptor
  • Retinoic acid receptor
  • Scoring function

ASJC Scopus subject areas

  • Biochemistry
  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

A new strategy for molecular modeling and receptor-based design of carborane containing compounds. / Johnsamuel, Jayaseharan; Byun, Youngjoo; Jones, Thomas P.; Endo, Yasuyuki; Tjarks, Werner.

In: Journal of Organometallic Chemistry, Vol. 680, No. 1-2, 29.08.2003, p. 223-231.

Research output: Contribution to journalArticle

Johnsamuel, Jayaseharan ; Byun, Youngjoo ; Jones, Thomas P. ; Endo, Yasuyuki ; Tjarks, Werner. / A new strategy for molecular modeling and receptor-based design of carborane containing compounds. In: Journal of Organometallic Chemistry. 2003 ; Vol. 680, No. 1-2. pp. 223-231.
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