Computer Aided Drug Design &QSAR/QSPR Case Study Solution
Introduction
The computer aided drug design refers to the computational design of the drugs under the computer programs, and tools that depends on the extent information available for the receptor or known as the enzyme. Furthermore, there are two types of computational design of the drug. First is direct and second is indirect. Meanwhile, the human body has many receptors that are the residents of the target organ.
Indeed, the important aspect of the drug is to understand the target enzyme and then to ensure that the molecules in the drug would bind to the target enzyme in the human body. Which is very complicated to understand. Because, there are many enzymes in the human.
Meanwhile, there are two ways to activate those enzymes or the receptors to treat the inflammation or infection in the human body. One way is to activate those enzymes/receptors directly through the drug that contains such molecules that activates the enzymes to react to the infection or the inflammation, and helps body to heal from the disease, and continuously fights against bacteria’s.
The second indirect method is computational comparative analysis of the structural characteristics of the enzyme to activate or deactivate it through the help of other characters that have direct connection or the link with the enzyme, and it has influence over the enzyme. Meanwhile, there are many complications in the medical science to understand. Because, the drug development is a very complicated process.
On the other hand, it is the aim of our paper to explain the complete process of the drug development from the beginning of the process to the computational. Meanwhile, the focus of the paper is the process in the computational system that helps in designing the drugs, and how design takes place, and what are the key problems, and how it is formulated, and constructed, and designed.
Computer Aided Drug Design
The drug is used to treat the patients with any medical condition. Since, it is chemical substance that influence the human body organs and enzymes or so called receptors. Meanwhile, the drug design process is a way to discover the new medications based on the knowledge of the biological target in the human body. Indeed, a drug contains the molecules that are chemical compounds with multiple atoms within.
However, it can be determined that computer aided drug design refers to the designing processes of the drug using the computational methods, and tools to identify the enzymes or the receptors in the human body. However, the most important problem is to with which method design should be started, because there are two methods of the designing drugs.
Computer Aided Drug Design &QSAR QSPR Harvard Case Solution & Analysis
Ligand-based drug design
Ligand-based drug design or the indirect drug design is referred to the drug that is produced with reliance over the knowledge of other molecules that are interlinked with the biological target of the subject. Indeed, with this method molecules are prepared to bind with the some different molecules who have direct relationship with the enzyme to activate it or deactivate it.
Structure-based drug design
The structure based drug design or the direct drug design relies on the three dimensional structure target that is obtained through the method like NMR spectroscopy, and x-rays. Meanwhile, if the target structure is not available then, it is also possible to target another protein based on the experimental structure. Meanwhile, there are 3 steps in the design of the structure based drug design,step one; identify new ligands in 3D database, second step; de novo design of new ligand, and third is optimization of known ligands.............
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