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