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Microsoft word - molecules-14105-supplementary-final

Supplementary Material
Modeling Chemical Interaction Profiles:
II. Molecular Docking, Spectral Data-Activity Relationship, and
Structure-Activity Relationship Models for Potent and Weak
Inhibitors of Cytochrome P450 CYP3A4 Isozyme

Table 1. Testing set of CYP3A4 inhibitors (120 compounds).
Compound
Compound 
Compound 
Compound 
Chlormadinone Homochlorcyclizine Reserpine Desloratadine Midecamycin Sulfinpyrazone Table 2. Categorization of the 241 CYP3A4 inhibitors of Yap and Chen [33] by potency of CYP isozyme inhibition.
Inhibitor of CYP isoform-
Inhibitor of
Drug Name
-1A2 -2A6 -2B6 -2C8 -2C9 -2C19 -2D6 -2E1 -3A4
Inhibitor of CYP isoform-
Inhibitor of
Drug Name
-1A2 -2A6 -2B6 -2C8 -2C9 -2C19 -2D6 -2E1 -3A4
Inhibitor of CYP isoform-
Inhibitor of
Drug Name
-1A2 -2A6 -2B6 -2C8 -2C9 -2C19 -2D6 -2E1 -3A4
Inhibitor of CYP isoform-
Inhibitor of
Drug Name
-1A2 -2A6 -2B6 -2C8 -2C9 -2C19 -2D6 -2E1 -3A4
Inhibitor of CYP isoform-
Inhibitor of
Drug Name
-1A2 -2A6 -2B6 -2C8 -2C9 -2C19 -2D6 -2E1 -3A4
Inhibitor of CYP isoform-
Inhibitor of
Drug Name
-1A2 -2A6 -2B6 -2C8 -2C9 -2C19 -2D6 -2E1 -3A4
Substrate of CYP isoform-
Substrate of
Drug Name
-2C8 -2C9
-2C19 -2D6
other protein
Substrate of CYP isoform-
Substrate of
Drug Name
-2C8 -2C9
-2C19 -2D6
other protein
Substrate of CYP isoform-
Substrate of
Drug Name
-2C8 -2C9
-2C19 -2D6
other protein
Substrate of CYP isoform-
Substrate of
Drug Name
-2C8 -2C9
-2C19 -2D6
other protein
Substrate of CYP isoform-
Substrate of
Drug Name
-2C8 -2C9
-2C19 -2D6
other protein
Substrate of CYP isoform-
Substrate of
Drug Name
-2C8 -2C9
-2C19 -2D6
other protein
1 http://greenrxpharmacy.com/drug_information_contents.aspx?PN=Amprenavir 2 http://journals.lww.com/aidsonline/fulltext/2009/02200/pharmacology_of_second_line_antituberculosis_drugs.1.aspx 3 http://www.mybwmc.org/library/41/041355 4 http://www.hivmedicine.com/pdf/interact.pdf; Tseng A. www.tthhivclinic.com , General Hospital, Toronto, 2004. 5 http://www.p.kanazawa-u.ac.jp/~taisha/ejcp2000_843.pdf 6 http://www.fda.gov/drugs/developmentapprovalprocess/developmentresources/druginteractionslabeling/ucm093664.htm#classInhibit 7 http://greenrxpharmacy.com/drug_information_contents.aspx?PN=Propofol 8 http://www.spine.org/Documents/fentora_9-13-07.pdf Note: Most of the data were collected from The Merck Manual for Healthcare Professionals (http://www.merckmanuals.com/professional/index.html) as provided by Lexi-comp (http://lexi-comp.com/). 79 out 120 testing-set compounds were not included in the table because the information was not available. Information in the database is subject to change because it is based on clinical data that are continuously refined and updated. This table represents a snapshot of the database as of 2010.

Source: http://gene.hsc.wvu.edu/data/12Molecules2s.pdf

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