In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents

Apurba K. Bhattacharjee; Mark G. Kartell; Daniel A. Nichols; Rickey P. Hicks; John E. Van Hamont; Wilbur K. Milhous

doi:10.1007/11758501_54

In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents

Apurba K. Bhattacharjee
, Mark G. Kartell
, Daniel A. Nichols
, Rickey P. Hicks
, John E. Van Hamont
, Wilbur K. Milhous

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

2 Scopus citations

Abstract

Malaria is one of the most dangerous diseases affecting primarily poor people of tropical and subtropical regions. The search for novel drugs against specific parasites is an important goal for antimalarial drug discovery. This study describes how 3D pharmacophores for antimalarial activity could be developed from known antimalarials and be used as screening tools for virtual compound libraries to identify new antimalarial candidates with examples of indolo[2,1-b]quinazoline-6,12-diones (tryptanthrins) that exhibited in vitro activity below 100 ng/mL. These models mapped on the potent analogues and also onto other well-known antimalarial drugs of different chemical classes including quinolines, chalcones, rhodamine dyes, Pfmrk CDK inhibitors, malarial KASIII inhibitors, and plasmepsin inhibitors. The pharmacophores allowed search and identification of new antimalarials from in-house multi-conformer 3D CIS database and enabled custom designed synthesis of new potent analogues that are found to be potent against in vitro W2, D6, and TM91C235 strains of P. falciparum.

Original language	English (US)
Title of host publication	Computational Science - ICCS 2006
Subtitle of host publication	6th International Conference, Proceedings
Publisher	Springer Verlag
Pages	387-394
Number of pages	8
ISBN (Print)	3540343792, 9783540343790
DOIs	https://doi.org/10.1007/11758501_54
State	Published - 2006
Externally published	Yes
Event	ICCS 2006: 6th International Conference on Computational Science - Reading, United Kingdom Duration: May 28 2006 → May 31 2006

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume	3991 LNCS - I
ISSN (Print)	0302-9743
ISSN (Electronic)	1611-3349

Other

Other	ICCS 2006: 6th International Conference on Computational Science
Country/Territory	United Kingdom
City	Reading
Period	5/28/06 → 5/31/06

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

ASJC Scopus subject areas

Theoretical Computer Science
General Computer Science

Access to Document

10.1007/11758501_54

Cite this

Bhattacharjee, A. K., Kartell, M. G., Nichols, D. A., Hicks, R. P., Van Hamont, J. E., & Milhous, W. K. (2006). In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents. In Computational Science - ICCS 2006: 6th International Conference, Proceedings (pp. 387-394). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 3991 LNCS - I). Springer Verlag. https://doi.org/10.1007/11758501_54

In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents. / Bhattacharjee, Apurba K.; Kartell, Mark G.; Nichols, Daniel A. et al.
Computational Science - ICCS 2006: 6th International Conference, Proceedings. Springer Verlag, 2006. p. 387-394 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 3991 LNCS - I).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Bhattacharjee, AK, Kartell, MG, Nichols, DA, Hicks, RP, Van Hamont, JE & Milhous, WK 2006, In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents. in Computational Science - ICCS 2006: 6th International Conference, Proceedings. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 3991 LNCS - I, Springer Verlag, pp. 387-394, ICCS 2006: 6th International Conference on Computational Science, Reading, United Kingdom, 5/28/06. https://doi.org/10.1007/11758501_54

Bhattacharjee AK, Kartell MG, Nichols DA, Hicks RP, Van Hamont JE, Milhous WK. In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents. In Computational Science - ICCS 2006: 6th International Conference, Proceedings. Springer Verlag. 2006. p. 387-394. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)). doi: 10.1007/11758501_54

Bhattacharjee, Apurba K. ; Kartell, Mark G. ; Nichols, Daniel A. et al. / In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents. Computational Science - ICCS 2006: 6th International Conference, Proceedings. Springer Verlag, 2006. pp. 387-394 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).

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abstract = "Malaria is one of the most dangerous diseases affecting primarily poor people of tropical and subtropical regions. The search for novel drugs against specific parasites is an important goal for antimalarial drug discovery. This study describes how 3D pharmacophores for antimalarial activity could be developed from known antimalarials and be used as screening tools for virtual compound libraries to identify new antimalarial candidates with examples of indolo[2,1-b]quinazoline-6,12-diones (tryptanthrins) that exhibited in vitro activity below 100 ng/mL. These models mapped on the potent analogues and also onto other well-known antimalarial drugs of different chemical classes including quinolines, chalcones, rhodamine dyes, Pfmrk CDK inhibitors, malarial KASIII inhibitors, and plasmepsin inhibitors. The pharmacophores allowed search and identification of new antimalarials from in-house multi-conformer 3D CIS database and enabled custom designed synthesis of new potent analogues that are found to be potent against in vitro W2, D6, and TM91C235 strains of P. falciparum.",

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AU - Van Hamont, John E.

AU - Milhous, Wilbur K.

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In silico three dimensional pharmacophore models to aid the discovery and design of new antimalarial agents

Abstract

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