3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol.

3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol. Research Abstract Details 

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3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol. Abstract Text:

Brooke Woodard,Shavon Clark,Mahmoud A Saleh,

Thirty-four analogs with variable antifungal activity were selected to develop models for establishing three-dimensional quantitative structure-activity relationships (3D-QSAR). Comparative molecular field analysis (CoMFA) and comparative similarity indices analyses (CoMSIA) were conducted on the group of analogs to determine the structural requirements for selectivity and potency in inhibiting biofilm formation and fungal growth. The best CoMFA model predicted a q(2) = 0.5 and an r(2) = 0.991, and revealed that electrostatic properties play a significant role in potency and selectivity. The best CoMSIA model combined electrostatics, hydrogen bond acceptor and donor, and hydrophobic fields with a q(2) = 0.664 r(2) = 0.952, S = 0.099, and F = 139.892. The analyses of the contour maps from both models provide significant insight into the structural necessities for a potent compound. Therefore, manipulating various chemical properties of the substituted groups on the farnesol chain can be used to enhance the fungicidal properties of the target compound.

3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol. Publishing Authors By Initials

B Woodard,S Clark,MA Saleh,

For similar biological phenomena, cell phenomena, and immunity: cell physiology: cell communication: quorum sensing research abstracts see: biological phenomena, cell phenomena, and immunity: cell physiology: cell communication: quorum sensing research

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3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: Journal of environmental science and health. Part.

VOLUME: 42

Page Numbers: 271-7

Journal Abbreviation:

ISSN: 0360-1234

DAY: 3

MONTH: 12

YEAR: 2007

3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 7607167

3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol. Keywords Mesh Terms:

KEYWORDS: Quorum Sensing

MESH TERMS: physiology

Chemical & Substance for Abstract: 3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol. Information

Substance Name: Farnesol

Registry Number: 4602-84-0

Grant and Affiliation Information for 3D-QSAR of fungal quorum-sensing inhibiting analogs of farnesol.

AFFILIATION: Department of Chemistry, Texas Southern University, Houston, Texas 77004, USA.

Country: United States

AGENCY: United States PHS

GRANT: R003045-17A

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MEDLINETA: J Environ Sci Health B

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