Design and Materials

Design and Materials

Gilipollas Heriawan

Farahsyifa Mutiara Khansa

Khaula Muhammad Rausyan Fikri

Ajeng Ur. P.

Rizki Ihza S.

Designing Fresh Medicinal Prescription drugs

• What we need to know?

• Identify the structural highlights of the energetic site for particular enzyme associated with the virus.

• Decide the efficient groups show ensure effective binding in the drug. • Intermolecular bonds of drugs-activesite:

• Hydrogen bond

• Ionic appeal

• Dipole-dipole forces

• Van welcher Waals' forces

Computerized Molecular Modelling

• Molecular modeling greatly speeded up the process of designing fresh medicines through the elimination of the needs of conventional methods (trial and error). • By making use of molecular modeling, only molecules that complement the lively sites' with the target are manufactured and go through clinical test out.

• Molecular modelling also used to design many other substances like pesticides and polymers with specific characteristics.

A Brief History of HIV-AIDS

• Early on 1988 � Xray Crystallography were used to

identify the shape of HIV protease.

• Breakthrough of a molecule that obstruct its active site is actually a

one step to the get rid of.

• By imitating the molecule (substrate) that the enzyme

worked on, inhibitors were made using molecular


• Within just 8 years pharmaceutical corporations

developed three new anti-viral drugs pertaining to HIV.

• HIV mutated and became resists the drugs

• Researchers develops fresh drug to inhibit mutant HIV.

A Symmetrical HIV protease molecule


• Most prescription drugs contain at least one particular chiral


• Chiral centre can be described as carbon atom bonded to

several different atoms or groups of atoms

and exists while mirror photos.

• These isomers cause by Chiral centre happen to be

called enantiomers and optically active.

• They change in the capability to rotate the

plane of polarized lumination.

Chirality in pharmaceutical

• Using regular reactions will certainly yield 60: 50 combination of the enantiomers (racemic mixture).

• They differs within their " pharmaceutical activity”.

• i. electronic. naproxen is employed to treat arthritis while its additional enantiomer may cause liver damage.

• About 80% trademarked drugs happen to be single enantiomers.

Benefits of pure enantiomers

• Reduce person's dosage as it is more potent, expense reduction and minimizing the risk of side-effects.

• Protects drugs businesses from sues as persons suffer destruction from sideeffects. • Three ways to prepare real enantiomers:

• Optical resolution

• Employing optically effective starting materials

• Using chiral catalyst.

Optical Quality

• Optical resolution is the Separation of racemic combination. • Using a pure enantiomer of an additional optically effective compound (called a chiral auxiliary) that react with one of the isomers.

• The new formed item will have several properties and can be separated simply by physical means.

• we. e. the unwanted enantiomer and the new product can be segregated by fragmentary; sectional crystallization then the new product modified back to the desired enantiomer with the help of dilute radical.

Optical Quality

• Awful sides of Optical Quality

• This method is repeated many times to assure purity.

• It is difficult, labor intensive, uses extra reagents and involves convenience of the other half of the racemic combination.

• Employing large amounts of organic and natural solvents that oftenly

harmful to environment.

• Supercritical co2 is used as being a solvent which usually

is much more secure. CO2 @ 31 Grad and 73 atm.

Optically Active Components

• Employing starting supplies that are optically active in addition to the same orientation as the desired product.

• Naturally occurring compounds such as carbohydrates or L-Amino Acids. • This course is to retain any intermediates and end products created in the same enantiomer contact form.

• No requirement to carry even more separation of racemic mixtures and cheaper costs.

Chiral Catalysts

Catalysts that make sure only one certain enantiomer is formed. Needed in small amounts and can be...

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