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Mining chemical information
Structural analysis of diverse sets using scaffold analysis .
Assignment 1.2 Aliaksandr Krukau
Assignment 1.2 EduH
Assignment 6 Aliaksandr Krukau
I571_Fall 2015 Edu Harguindey
Toxicophores in a Malarial Bioassay
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Some facts about Chemical and Biological molecules
DIfferent type of chemical modulators and their descriptions.
Positively effects the normal functioning of the protein e.g., opening an ion channel or cleaving a clotting protein precursor
Binds to and activates a receptor, often mimicking the effect of the endogenous ligand
Binds to a receptor at an allosteric site and prevents activation by a positive allosteric modulator at that site
Binds to a receptor and prevents activation by an agonist through competing for the binding site
Prevents translation of a complementary mRNA sequence through binding to it
Binds to a substance such as a cell surface antigen, targetting a drug to that location, but not necessarily affecting the functioning of the substance itself
Negatively effects the normal functioning of an ion channel e.g., prevents or reduces transport of ions through the channel
Binds to a substance such as a metal, toxin or metabolite reducing its availability for further interactions
Induces cross-linking of proteins or nucleic acids
Hydrolyses a substrate through enzymatic reaction
Negatively effects (inhibits) the normal functioning of the protein e.g., prevention of enzymatic reaction or activation of downstream pathway
Binds to and inactivates a receptor
Effects the normal functioning of a protein in some way e.g., mixed agonist/antagonist or unclear whether action is positive or negative
NEGATIVE ALLOSTERIC MODULATOR
Reduces or prevents the action of the endogenous ligand of a receptor through binding to a site distinct from that ligand (non-competitive inhibition)
Negatively effects the normal functioning of a protein e.g., receptor antagonist, inverse agonist or negative allosteric modulator
Positively effects the normal functioning of an ion channel e.g., facilitates transport of ions through the channel
Other action type, not clearly postively or negatively affecting the normal functioning of a protein e.g., chelation of substances, hydrolysis of substrate
Oxidises a substrate through enzymatic reaction
Binds to and only partially activates a receptor (relative to the response to a full agonist)
POSITIVE ALLOSTERIC MODULATOR
Enhances the action of the endogenous ligand of a receptor through binding to a site distinct from that ligand
Positively effects the normal functioning of a protein e.g., receptor agonist, positive allosteric modulator, ion channel activator
Hydrolyses a protein substrate through enzymatic reaction
Reverses the normal functioning of a transporter, causing release of the substrate, rather than uptake
Carried by a transporter, possibly competing with the natural substrate for transport
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