Azole compounds designed by molecular modelling show antifungal activity as predicted

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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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
Volume42
Issue number2
StatePublished - Feb 1 2003
Externally publishedYes

Fingerprint

Azoles
Molecular modeling
Computer-Aided Design
Candida
Antifungal Agents
Drug Design
Drug Discovery
Structure-Activity Relationship
Candida albicans
Pharmaceutical Preparations
Screening
Throughput
Pharmacology
Technology
Testing
In Vitro Techniques
Therapeutics

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

Azole compounds designed by molecular modelling show antifungal activity as predicted. / Karki, Rajeshri G.; Gokhale, Vijay; Kharkar, Prashant S.; Kulkarni, Vithal M.

In: Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, Vol. 42, No. 2, 01.02.2003, p. 372-381.

Research output: Contribution to journalArticle

@article{0eabe0bcad2140ed9d57459dd1f1a325,
title = "Azole compounds designed by molecular modelling show antifungal activity as predicted",
abstract = "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.",
author = "Karki, {Rajeshri G.} and Vijay Gokhale and Kharkar, {Prashant S.} and Kulkarni, {Vithal M.}",
year = "2003",
month = "2",
day = "1",
language = "English (US)",
volume = "42",
pages = "372--381",
journal = "Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry",
issn = "0376-4699",
publisher = "Scientific Publishers of India",
number = "2",

}

TY - JOUR

T1 - Azole compounds designed by molecular modelling show antifungal activity as predicted

AU - Karki, Rajeshri G.

AU - Gokhale, Vijay

AU - Kharkar, Prashant S.

AU - Kulkarni, Vithal M.

PY - 2003/2/1

Y1 - 2003/2/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0037299129&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037299129&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0037299129

VL - 42

SP - 372

EP - 381

JO - Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry

JF - Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry

SN - 0376-4699

IS - 2

ER -