Docking and Drug Design
... Know the steps in rational drug design Understand forms of docking Using docking for virtual screening Describe principles of de novo drug design ...
... Know the steps in rational drug design Understand forms of docking Using docking for virtual screening Describe principles of de novo drug design ...
Lec 8
... Structure Activity Relationships (SAR) • Once the structure of lead compound is known, the medicinal chemist moves on to study its SAR. • The aim is to discover which parts of the molecule are important to biological activity and which are not. • X-ray crystallography and NMR can be used to study a ...
... Structure Activity Relationships (SAR) • Once the structure of lead compound is known, the medicinal chemist moves on to study its SAR. • The aim is to discover which parts of the molecule are important to biological activity and which are not. • X-ray crystallography and NMR can be used to study a ...
B. Drug-receptor interactions
... Occurs between an electron donor group in one molecule and an electron acceptor in another. Electron donors such as alkenes, alkynes and aromatic ring bearing an electron donating group, and atoms having pairs of non-bonded electrons such as O, N and S Electron acceptors such as aromatic ring bear ...
... Occurs between an electron donor group in one molecule and an electron acceptor in another. Electron donors such as alkenes, alkynes and aromatic ring bearing an electron donating group, and atoms having pairs of non-bonded electrons such as O, N and S Electron acceptors such as aromatic ring bear ...
Routes of Administration
... Drug is rapidly absorbed into the bloodstream More potent than oral route because drug directly enters the blood and bypasses the liver ...
... Drug is rapidly absorbed into the bloodstream More potent than oral route because drug directly enters the blood and bypasses the liver ...
Cytochrome P450 2D6 - Center for BioMolecular Modeling
... Unluckily, if a drug can fit well into the site it may be metabolized before it has worked; if a drug fits, but not close enough to the heme to get hydroxylated, it can result in interactions because it will block the site when another drug molecule needs access. Therefore, the Cytochrome P450 syste ...
... Unluckily, if a drug can fit well into the site it may be metabolized before it has worked; if a drug fits, but not close enough to the heme to get hydroxylated, it can result in interactions because it will block the site when another drug molecule needs access. Therefore, the Cytochrome P450 syste ...
Protein Data Bank Advisory Committee
... • We know even less about what side effects they might have - receptors are unknown • Drug discovery seems to be approached in a very consistent and conventional way • The cost of bringing a drug to market is huge ~$800M – drug reuse is a big business • The cost of failure is even higher e.g. Vioxx ...
... • We know even less about what side effects they might have - receptors are unknown • Drug discovery seems to be approached in a very consistent and conventional way • The cost of bringing a drug to market is huge ~$800M – drug reuse is a big business • The cost of failure is even higher e.g. Vioxx ...
W A R N I N G! - Rockytop Boxers
... There is one drug commonly used in anesthetic protocols that should not be used in the Boxer. The drug is Acepromazine, a tranquilizer, which is often used as a preanesthetic agent. In the Boxer, it tends to cause a problem called first degree heart block, a potentially serious arrhythmia of the hea ...
... There is one drug commonly used in anesthetic protocols that should not be used in the Boxer. The drug is Acepromazine, a tranquilizer, which is often used as a preanesthetic agent. In the Boxer, it tends to cause a problem called first degree heart block, a potentially serious arrhythmia of the hea ...
Enalaprilmaleate - McGraw-Hill
... diuretics, potassium supplements, digoxin, lithium, nitrates, phenothiazines, nonsteroidal antiinflammatory drugs, rifampin, and other blood pressure drugs. Be aware that antacids may decrease absorption of enalapril. Tell all prescribers that you are taking this drug. § Avoid salt substitutes conta ...
... diuretics, potassium supplements, digoxin, lithium, nitrates, phenothiazines, nonsteroidal antiinflammatory drugs, rifampin, and other blood pressure drugs. Be aware that antacids may decrease absorption of enalapril. Tell all prescribers that you are taking this drug. § Avoid salt substitutes conta ...
Unit 2 Problem Set KEY unit2_problemset_key_2
... market group. Describe how you would set up an experiment to test if this drug is EFFECTIVE. Must first test molecule to determine purity and properties. Then must test in animals to see how safe it is. Then in small amounts in very few healthy people – again, for safety. Then in patients to see if ...
... market group. Describe how you would set up an experiment to test if this drug is EFFECTIVE. Must first test molecule to determine purity and properties. Then must test in animals to see how safe it is. Then in small amounts in very few healthy people – again, for safety. Then in patients to see if ...
Pharmacokinetics
... Effectively, the drug has been metabolized before it ever reaches the systemic circulation and/or its target organ ...
... Effectively, the drug has been metabolized before it ever reaches the systemic circulation and/or its target organ ...
PHARMACOKINETICS: Elimination (p.1) Concept of (plasma) “half
... are in circulation and at point of administration) ½ life = how much time it takes for blood levels of drug to decrease to half of what it was at equilibrium thus, there are really two kinds of ½ life… “distribution” ½ life = when plasma levels fall to half what they were at equilibrium due to distr ...
... are in circulation and at point of administration) ½ life = how much time it takes for blood levels of drug to decrease to half of what it was at equilibrium thus, there are really two kinds of ½ life… “distribution” ½ life = when plasma levels fall to half what they were at equilibrium due to distr ...
UNESCO Course on Benefit and Harm CASE STUDY: USE OF NEW
... The drug is not generally recognized by qualified experts as a safe and effective cancer drug, but various proponents of the drug have claimed that it can cure or control the spread of cancer, or at least can mitigate the symptoms of the disease without curing it. This drug has not been approved by ...
... The drug is not generally recognized by qualified experts as a safe and effective cancer drug, but various proponents of the drug have claimed that it can cure or control the spread of cancer, or at least can mitigate the symptoms of the disease without curing it. This drug has not been approved by ...
LOs Parmicokinetics 5 - 8 - PBL-J-2015
... Body Burden = total amount of compound in body (Q) = Cp x Vd (from the above equation) Eg: Digoxin has a volume of distribution of 7L/kg. What is the peak plasma concentration if 500µg is administered to a 12kg child. ...
... Body Burden = total amount of compound in body (Q) = Cp x Vd (from the above equation) Eg: Digoxin has a volume of distribution of 7L/kg. What is the peak plasma concentration if 500µg is administered to a 12kg child. ...
No Slide Title
... FIGURE 1.4 Small molecule drug (quinpirol) bound to its protein target (dopamine D3 receptor). The cartoon on the right shows how a protein, such as the D3 receptor, spans the membrane of a cell. The D3 receptor in red depicts its conformation when the drug is bound. The D3 receptor in yellow depict ...
... FIGURE 1.4 Small molecule drug (quinpirol) bound to its protein target (dopamine D3 receptor). The cartoon on the right shows how a protein, such as the D3 receptor, spans the membrane of a cell. The D3 receptor in red depicts its conformation when the drug is bound. The D3 receptor in yellow depict ...
Case Study #1 Use of bioinformatics in drug development
... • Check if structure is known • If unknown, model it using KNOWLEDGE-BASED HOMOLOGY MODELING APPROACH. • Search for small molecules/ inhibitors • Structure-based Drug Design • Drug-Protein Interactions • Docking ...
... • Check if structure is known • If unknown, model it using KNOWLEDGE-BASED HOMOLOGY MODELING APPROACH. • Search for small molecules/ inhibitors • Structure-based Drug Design • Drug-Protein Interactions • Docking ...
5285 ~hU3 A9136
... based on animal research and therefore tested on Humans at least in phase I will never be approved and used as a therapeutic measure. A small fraction of the failed therapies are withdrawn due to commercial considerations of the sponsors, however, the rest of the research drugs are withdrawn due to ...
... based on animal research and therefore tested on Humans at least in phase I will never be approved and used as a therapeutic measure. A small fraction of the failed therapies are withdrawn due to commercial considerations of the sponsors, however, the rest of the research drugs are withdrawn due to ...
Medicinal chemistry
... or in animals. It may also be used for making a medical diagnosis or for restoring, correcting, or modifying physiological functions. ...
... or in animals. It may also be used for making a medical diagnosis or for restoring, correcting, or modifying physiological functions. ...
Psychopharmacology
... Affinity for the molecules to which they can attach - readiness with which the two molecules join together ◦ High affinity will produce effects at a relatively low concentration ◦ Low affinity must be administered in relatively high doses ...
... Affinity for the molecules to which they can attach - readiness with which the two molecules join together ◦ High affinity will produce effects at a relatively low concentration ◦ Low affinity must be administered in relatively high doses ...
PHARMACOLOGY AND PRINCIPLES OF DRUG ACTION
... The main branches of pharmacology The interactions of chemicals are divided into two categories:- ...
... The main branches of pharmacology The interactions of chemicals are divided into two categories:- ...
Homework 7
... better place, and we can do so much more if allowed. Unfortunately regulations in the United States are making it difficult to bless the American people with our new drug Obecalp due to concerns that it could be slightly related to some side effects. We seek your help to show the safety of this drug ...
... better place, and we can do so much more if allowed. Unfortunately regulations in the United States are making it difficult to bless the American people with our new drug Obecalp due to concerns that it could be slightly related to some side effects. We seek your help to show the safety of this drug ...
Drug design
Drug design, sometimes referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on computer modeling techniques. This type of modeling is often referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design. In addition to small molecules, biopharmaceuticals and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of these protein-based therapeutics have also been developed.The phrase ""drug design"" is to some extent a misnomer. A more accurate term is ligand design (i.e., design of a molecule that will bind tightly to its target). Although design techniques for prediction of binding affinity are reasonably successful, there are many other properties, such as bioavailability, metabolic half-life, side effects, etc., that first must be optimized before a ligand can become a safe and efficacious drug. These other characteristics are often difficult to predict with rational design techniques. Nevertheless, due to high attrition rates, especially during clinical phases of drug development, more attention is being focused early in the drug design process on selecting candidate drugs whose physicochemical properties are predicted to result in fewer complications during development and hence more likely to lead to an approved, marketed drug. Furthermore, in vitro experiments complemented with computation methods are increasingly used in early drug discovery to select compounds with more favorable ADME (absorption, distribution, metabolism, and excretion) and toxicological profiles.