Azole compounds designed by molecular modelling show antifungal activity as predicted

Rajeshri G. Karki, Vijay M. Gokhale, Prashant S. Kharkar, Vithal M. Kulkarni

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Rational approaches involving drug discovery technologies such as computational and combinatorial chemistry and high throughput screening have been useful tools to design and discover new drugs more efficiently. The interplay among structure-activity relationships, computer modelling, chemical synthesis and pharmacological testing can lead to better products for a particular therapeutic purpose. The work presented in this paper reports an example of successful application of computer-aided drug design method to find new azole antifungal agents. The designed compounds have been synthesized in the laboratory and tested for antifungal activity against Candida albicans ATCC 24433 in vitro. Two compounds exhibit good activity in vitro, which can be optimized for better activity.

Original languageEnglish (US)
Pages (from-to)372-381
Number of pages10
JournalIndian Journal of Chemistry - Section B Organic and Medicinal Chemistry
Issue number2
StatePublished - Feb 1 2003

ASJC Scopus subject areas

  • Pharmacology, Toxicology and Pharmaceutics(all)
  • Organic Chemistry


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