Biomaterial Database

Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators. 2009

Tomasz Magdziarz, and Pawel Mazur, and Jaroslaw Polanski

Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL-40-006 Katowice, Poland.

Comparative molecular surface analysis (CoMSA) with robust IVE-PLS variable elimination if tested for the benchmark CBG steroid series provides highly predictive RI 3D QSAR models, but failed however to model the activity of sulforaphane (SP) activators of quinone reductase. The application of the SP poses obtained from multipose molecular docking to model the RD IVE-PLS CoMSA resulted in a predictive form. This model indicated lipophilic potential as the activity determinant. The individual molecular surface areas of the highest contribution to the SP activity was identified and visualized by CoMSA contour plots.

UI	MeSH Term	Description	Entries
D008958	Models, Molecular	Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.	Molecular Models,Model, Molecular,Molecular Model
D013329	Structure-Activity Relationship	The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups.	Relationship, Structure-Activity,Relationships, Structure-Activity,Structure Activity Relationship,Structure-Activity Relationships
D013454	Sulfoxides	Organic compounds that have the general formula R-SO-R. They are obtained by oxidation of mercaptans (analogous to the ketones). (From Hackh's Chemical Dictionary, 4th ed)
D013499	Surface Properties	Characteristics or attributes of the outer boundaries of objects, including molecules.	Properties, Surface,Property, Surface,Surface Property
D013861	Thiocyanates	Organic derivatives of thiocyanic acid which contain the general formula R-SCN.	Rhodanate,Rhodanates
D015394	Molecular Structure	The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds.	Structure, Molecular,Molecular Structures,Structures, Molecular
D016660	NAD(P)H Dehydrogenase (Quinone)	A flavoprotein that reversibly catalyzes the oxidation of NADH or NADPH by various quinones and oxidation-reduction dyes. The enzyme is inhibited by dicoumarol, capsaicin, and caffeine.	DT Diaphorase,Menadione Reductase,Phylloquinone Reductase,Quinone Reductase,Vitamin K Reductase,Diaphorase, DT,Reductase, Menadione,Reductase, Phylloquinone,Reductase, Quinone,Reductase, Vitamin K
D017879	Isothiocyanates	Organic compounds with the general formula R-NCS.
D020536	Enzyme Activators	Compounds or factors that act on a specific enzyme to increase its activity.	Activators of Enzymes,Activators, Enzyme,Enzymes Activators