STRUCTURE MODIFICATION TO INCREASE POTENCY AND THERAPEUTIC INDEX
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1. It is a tool of research in medicinal chemistry to refine molecule. 2.Most of the molecules are modified either by altering its physical properties or by modifying chemical structure. Structure modification is chemical alteration of known and previously characterized. lead compound for the purpose of enhancing its usefulness as a drug (to improve activity). This could mean enhancing its specificity for a particular body target site, increasing its potency. Examples: Progesterone and estradiol among the sex hormones
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It is a important for increasing the solubility of poorly water soluble drugs.
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They are used in food, pharmaceutical, drug delivery, and chemical industries, as well as agriculture and environmental engineering.
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Lipinski's Rule of Five is a rule of thumb used to evaluate how easily a pharmaceutical drug can be absorbed by the body. It states that, in general, an orally active drug has no more than one violation of the following criteria: a molecular weight under 500 Daltons, no more than 5 hydrogen bond donors, no more than 10 hydrogen bond acceptors, and an octanol-water partition coefficient (clog P) of less than 5. The rule aims to assess whether a compound poses suitable pharmacokinetic properties to be an orally active drug in humans. Over time, extensions to the rule have been proposed to better evaluate druglikeness.
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- CADD uses tools like bioinformatics, cheminformatics, and computational chemistry to discover, study, and enhance drug molecules.
- Target-based and ligand-based approaches are two main computational methods used in CADD. Target-based approaches use structural information about biological targets while ligand-based approaches analyze characteristics of known active ligands.
- Other stages of drug design discussed include lead identification, lead optimization, docking simulations to model drug-target binding, and pre-clinical trials to evaluate drug properties before human testing.
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- Taxol is a potent anticancer compound obtained from the Pacific yew tree. It was first isolated in 1971 and has the generic name paclitaxel.
- Due to the tree's slow growth, industrial production of taxol involves extraction from tree bark or semi-synthesis from related compounds like 10-deacetylbaccatin III from European yew.
- Taxol is used to treat cancers like ovarian cancer, breast cancer, and lung cancer. It works by stabilizing microtubules to inhibit cancer cell growth. While initially challenging to source, taxol production is now sustainable through extraction and semi-synthesis.
Rational drug design
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In 1891,Emil fischer devised a method of representing the 3D structures of
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In 1967 the Nobel prize in chemistry was awarded to Manfred Eigen, Ronald George Wreyford Norrish for their co-discovery of Flash photolysis in 1949.
Flash photolysis is used to extensively to study reactions that happen extremely quickly, even down to the femtosecond depending on the laser that is used. The technique was born out of cameras developed during and shorty after WWII, which were used to take pictures of fast moving planes, rockets and Missiles.
Since then the technology of laser and optics has progressed allowing faster and faster reactions to be studied.
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A silicate is an anions consisting of silicon and oxygen.
Silicates occur in earth’s crust in abundantly in the form of silicate minerals and aluminosilicate clay.
Silicate anions are often large polymeric molecules with an extense variety of structures,including chains and rings.double chains and sheets.
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Once a lead compound or a pharmacophore structure with the desired pharmacological effect has been identified, organic chemists can introduce modifications in the chemical structure of the lead compound with the goal of improving the pharmacokinetics or pharmacodynamics of a drug candidate. These evolved structures are known as analogs.
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IDENTIFICATION OF ACTIVE PART : THE PHARMACOPHORE
Portion of the molecule containing the essential organic functional groups that directly interact with the receptor active site and are responsible for the activity are know as pharmacophore.
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The group that is displaced (leaving group) carries its bonding electrons.
The new bond is formed between nucleophile and the carbon using the electrons supplied by the nucleophilic agent.
The compound on which substitution takes place is called “substrate.”
The substrate consists of two parts, alkyl group and leaving group.
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Jeevankumar M presented a seminar on the pyrolysis of acetaldehyde under the guidance of Mr. Pruthviraj. Pyrolysis is the thermal degradation of compounds in the absence of oxygen above the boiling point of water. The pyrolysis of acetaldehyde occurs through a chain reaction, producing methyl radicals and hydrogen. The mechanism involves initiation, propagation, and termination steps. Applying steady-state approximations, the rate law for the pyrolysis of acetaldehyde was determined to be third order with respect to acetaldehyde concentration. Pyrolysis has applications in producing fuels from waste and in industrial processes like steelmaking and syngas production.
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Cannizzaro's Reaction
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STRUCTURE MODIFICATION TO INCREASE POTENCY AND THERAPEUTIC INDEX
- 1. Seminar presented on, STRUCTURE MODIFICATION TO INCREASE POTENCY AND THERAPEUTIC INDEX 2022-2023 Presented by NOOR SABA. D. G Register No.: P11AZ22S104021 I M.Sc., I Semester.
- 2. Contents: • Introduction • Definition • Structure with examples • Therapeutic index • Advantages • Reference 2
- 3. Introduction: 1. It is a tool of research in medicinal chemistry to refine molecule. 2.Most of the molecules are modified either by altering its physical properties or by modifying chemical structure. 3
- 4. Structure modification: • Structure modification is chemical alteration of known and previously characterized. • lead compound for the purpose of enhancing its usefulness as a drug (to improve activity). • This could mean enhancing its specificity for a particular body target site, increasing its potency. Examples: 1. Progesterone and estradiol among the sex hormones 4
- 5. 1.Sulpur atom of the phenothiazine a neuroleptic drug is replaced by alkane or alkene bioisosteres then dibenzepine a antidepressant drug will be formed. Phenothiazine Dibenzazepine 5 Examples:
- 6. 2. Naturally occuring harmone estradiol and the synthetic unalogue diethylstibestrol. • The Trans isomer of diethylstilbestrol has approximately the same potency as estradiol where as cis isomer is only 1/14 as a active . • In the trans configuration ,the phenolic hydroxyl group mimic the correct orientation of the phenol and alcohol in estradiol this is not possible with the cis isomer and more flexible analogue have little or no activity. 6
- 7. Therapeutic index: It is a quantitative measurement of relatively safety of a drug. The ratio of the concentration of a drug that give undesirable effect to that which give desirable effect. TI(humans)=TD50/ED50 TI(animals)=LD50/ED50 Lethal dose (LD50):This is the dose which would kill one half of limited population of the same species and strain. Effective dose (ED50):This is the dose which produces desired response in 50% of test population. 7
- 9. • The larger the therapeutic index, the greater margin of safety of the compound. • One source of toxicity (hepato toxicity, cardio toxicity)derives from particular substructure of molecule known as toxicophore or structural alerts. Types: 1. Wide TI. 2. Narrow TI. 9
- 10. Chlorambucil 10 There is no specific minimum value for a therapeutic index that must be attained before a drug can be approved it depends on the disease that is being treated and whether there are already other therapies available a low therapeutic index is tolerable for lethal dis-cases such as cancer or AIDS especially if there is no other treatment available or if the side effect is minor compared with the treatment benefit for less threatening disease therapeutic indices on the order of 10-100 may be reasonable agent chlorambucil is 23 and for ethanol it is 10.
- 11. Advantages: • They improve pharmacokinetic properties . • They improve pharmacodynamic properties. • They are more affordable. • They can create new pharmacological properties. 11
- 12. Reference: • https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical- science/molecular-modification. • The organic chemistry of drug design and drug action. (page number -59 to 61) - Mark W. Holladay , Richard B. Silverman. • Modification in drug design clinical chemistry. - John gajecoski. 12
- 13. Thank you