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Chem 4120
| Term | Definition |
|---|---|
| medicinal chemistry | The science that deals with the discovery or design of new therapeutic agents and their development into useful medicines. involves- ·Synthesis, SAR, Receptor interactions, ADME, toxicology |
| ADME | absorption, distribution, metabolism, excretion |
| SAR | Structure-Activity Relationships |
| Lead Compound | Prototype having desired activity but also other undesirable characteristics like toxicity, other activities, insolubility, metabolism problems, oral bioavailability |
| Bioassay | A screen to determine in vitro or in vivo whether the compound has the desired activity and relative potency |
| Lead discovery approaches | Random screening, Nonrandom screening, drug metabolism studies, clinical observations, and rational approaches |
| High-throughput screens (HTS) | Rapid, sensitive in vitro screens which are carried out robotically and increase the number of hits but not rate of drugs coming on the market |
| Pharmacodynamics | Potency of drug binding to the target |
| Pharmacokinetics | ADME - Absorption, distribution, metabolism, excretion; depends on water solubility and lipid solubility |
| Toxicity | Often due to binding of the drug to unwanted off-targets like other enzymes or receptors |
| Combinatorial Chemistry | Synthesis or biosynthesis of chemical libraries of molecules for lead discovery or lead modification. Libraries prepared in a systematic and repetitive way by covalent assembly of building blocks to give diversity within a common scaffold |
| Split synthesis | A stepwise synthesis that determines which building block was correctly added on by which creates the greatest activity relatively at each step. |
| Parallel synthesis | solid-phase reactions carried out to make individual compounds rapidly |
| Lipinski's rule of 5 for bioavailability | MW over 500, log P over 5, more than 5 H-bond donors, or more than 10 H-bond acceptors |
| Veber and co-workers bioavailability | More than 10 rotatable bonds, high polar surface area, or total H-bond count over 12 |
| Privileged structures | Certain scaffolds are capable of binding to multiple receptor targets. These are drug like molecules. |
| Comparative molecular field analysis (CoMFA) | Molecule-receptor interactions are represented by steric and electrostatic fields exerted by each molecule |
| Molecular graphics | Use of computers to display and manipulate molecular structures based on Fischer lock-and-key hypothesis |
| Ligand efficiency | Change in G/N |
| SAR by NMR | NMR approach to identify and optimize high-affinity ligand bound to proteins |
| SAR by MS | High-throughput MS base screen where a set of diverse compounds screened by MS to identify those that bind to a receptor |
| Pharmacophore | The relevant groups on the compound that interact with the receptor to produce activity |
| Auxophore | The rest of the molecule not relevant to receptor activity |
| Structure activity relationships | The physiological action is a function of chemical constitution |
| Therapeutic index | Measure of the ratio of the concentration of a drug that gives undesirable effects to that which gives desirable effects. LD50/ED50 (want this to be big) |
| Homologation | Increasing compounds by a constant unit like CH2 |
| Chain branching | Branching a chain in order to change potency or activity because it affects receptor binding |
| Bioisosteres | Substituents or groups with chemical or physical similarities that produce similar biological properties. Can attenuate toxicity, modify activity of lead, and alter pharmacokinetics of lead |
| Ring-chain transformations | Transformation of alkyl substituents into cyclic analogs; usually impacts pharmacokinetic effects |
| Peptidomimetics | Compounds that mimic or block the biological effect of a peptide, but without undesirable structural characteristics |
| Hammett's postulate | Electronic effects of a set of substituents should be similar for different organic reactions. Therefore, assign values for the electronic effect of different substituents in a standard organic reaction, then use these values to estimate rates in a new re |
| Hansch equation | A linear free-energy relationship between lipophilicity and biological activity. Drug action depends on getting to the site of action and its interaction with the site |
| Quantitative structure activity relationships (QSAR) | Basis for quantitative drug design that biological properties are a function of the physicochemical parameters e.g., solubility, lipophilicity, electronic effects, ionization, stereochemistry, etc. |
| Topliss operational schemes | Nonmathematical, nonstatistical, noncomputerized use of Hansch prinicples |
| Forces involved in drug-receptor complex(10) | Ionic, dipole-dipole, ion-dipole, H-bonding, pi-cation, pi-pi, hydrophobic interaction, van der waals, halogen bonding, charge-transfer complex |
| Affinity | How well a drug can bind with the active site and therefore what concentration is needed to reach the maximum activity |
| Efficacy | The intrinsic maximum activity the drug will have at the active site |
| Occupancy theory | Intensity of pharmacological effect is directly proportional to number of receptors occupied |
| Rate theory | Activation of receptors is proportional to the total number of encounters of a drug with its receptor per unit time |
| Induced fit theory | Agonist induces conformational change, antagonist does not, and partial agonist induces partial conformational change |
| Macromolecular perturbation theory | Specific conformational perturbation allows molecule to induce a response and nonspecific conformational perturbation does not result in a response |
| Activation-aggregation theory | Receptor is always in a state of dynamic equilibrium between activated form and inactive form. Agonists and antagonists shift the equilibrium between active and inactive states |
| Two-state receptor model | R and R are in equilibrium which defines the basal activity of the receptor. Agonists bind to R, inverse agonists bind only to R, antagonists have equal affinities, and partials just have a preferential affinity |
| Eutomer | More potent isomer |
| Distomer | Less potent isomer |
| Eudismic Ratio | Ratio of potencies of enantiomers |
| Racemic switch | A drug that is already sold as a racemate is patented and sold as a single enantiomer (the eutomer) |
| Atropisomer | When there is hindered rotation about a single bond as a result of steric or electronic constraints, causing slow interconversion of two conformers |
| Tranquilizers | Only a - bending of ring planes |
| Tranquilizers and antidepressants | a and B for bending of ring planes and annellation (angle of ring axes) |
| Antidepressants | a, B, and gamma for bending of ring planes, annellation (angle of ring axes), and torsional angle |
| Enzymes | Proteins that catalyze reactions in a biological system. They function by lowering transition state energies and by raising ground state energies |
| Transition state stabilization | Pauling idea that as the reaction proceeds toward the transition state, the enzyme interacts more effectively, which accelerates the reaction |
| Michaelis complex | The enzyme substrate complex |
| Coenzymes/cofactors | Specific organic molecules or metal ions which are required for catalytic activity of an enzyme |
| Mechanisms of enzyme catalysis(6) | Approximation, covalent catalysis, general acid-base catalysis, electrostatic catalysis, desolvation, and strain |
| Effective molarity | Concentration of the catalytic group required to cause the intermolecular reaction to proceed at the observed rate of the intramolecular reaction |
| Desolvation | Removal of water molecules destabilizes the ground state; therefore groups are more reactive |
| Dunathan Hypothesis | A cationic group could interact with the carboxylate to control the positions of the bonds perpendicular to the pi-system |
| Prochiral H's | If one hydrogen on an atom is changed to D, then the carbon becomes chiral. The R and S H's show what the chirality would be if that change occurred. |
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rangobro
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