Design and Materials
Design and Materials
Gili Heriawan
Farahsyifa Mutiara Khansa
Khaula Muhammad Rausyan Fikri
Ajeng R.P.
Rizki Ihza P.
Designing New Medicinal Drugs
• What we need to know ?
• Identify the structural features of the active site for particular enzyme associated with the pathogen. • Determine the functional groups present to ensure effective binding of the drug.
• Intermolecular bonds of drugs-activesite :
• Hydrogen bond
• Ionic attraction
• Dipole-dipole forces
• Van der Waals’ forces
Computerized Molecular Modelling
• Molecular modelling greatly speeded up the process of designing new medicines by eliminating the needs of conventional methods (trial and error).
• By using molecular modelling, only molecules that fit with the active sites’ of the target are made and undergo clinical test.
• Molecular modelling also used to design many other compounds like pesticides and polymers with specific characteristics.
A Brief History of HIV-AIDS
• Early on 1988 X-Ray Crystallography were used to determine the shape of HIV protease.
• Discovery of a molecule that block its active site is a one step to the cure.
• By imitating the molecule (substrate) that the enzyme worked on, inhibitors were made using molecular modelling. • In less than 8 years pharmaceutical companies developed three new anti-viral drugs for HIV.
• HIV mutated and became resistant to the drugs
• Scientists develops new drug to inhibit mutant HIV.
A Symmetrical HIV protease molecule
Chirality
• Most drugs contain at least one chiral centre. • Chiral centre is a carbon atom bonded to four different atoms or groups of atoms and exists as mirror images.
• These isomers cause by Chiral centre are called enantiomers and optically active.
• They differ in the ability to rotate the plane of polarized light.
Chirality in pharmaceutical
• Using conventional reactions will yield 50:50 mixture of the enantiomers
(racemic mixture).
Gili Heriawan
Farahsyifa Mutiara Khansa
Khaula Muhammad Rausyan Fikri
Ajeng R.P.
Rizki Ihza P.
Designing New Medicinal Drugs
• What we need to know ?
• Identify the structural features of the active site for particular enzyme associated with the pathogen. • Determine the functional groups present to ensure effective binding of the drug.
• Intermolecular bonds of drugs-activesite :
• Hydrogen bond
• Ionic attraction
• Dipole-dipole forces
• Van der Waals’ forces
Computerized Molecular Modelling
• Molecular modelling greatly speeded up the process of designing new medicines by eliminating the needs of conventional methods (trial and error).
• By using molecular modelling, only molecules that fit with the active sites’ of the target are made and undergo clinical test.
• Molecular modelling also used to design many other compounds like pesticides and polymers with specific characteristics.
A Brief History of HIV-AIDS
• Early on 1988 X-Ray Crystallography were used to determine the shape of HIV protease.
• Discovery of a molecule that block its active site is a one step to the cure.
• By imitating the molecule (substrate) that the enzyme worked on, inhibitors were made using molecular modelling. • In less than 8 years pharmaceutical companies developed three new anti-viral drugs for HIV.
• HIV mutated and became resistant to the drugs
• Scientists develops new drug to inhibit mutant HIV.
A Symmetrical HIV protease molecule
Chirality
• Most drugs contain at least one chiral centre. • Chiral centre is a carbon atom bonded to four different atoms or groups of atoms and exists as mirror images.
• These isomers cause by Chiral centre are called enantiomers and optically active.
• They differ in the ability to rotate the plane of polarized light.
Chirality in pharmaceutical
• Using conventional reactions will yield 50:50 mixture of the enantiomers
(racemic mixture).