- Although there are various techniques used in the development of new drugs, the technology is not a substitute for in vitro or in vivo experiments.
- So far, no drug has been created exclusively by computer that has been approved by the FDA.
- In the search for new drugs, computing implies the joint work of experts from numerous disciplines: chemists, physicians, biologists, physicochemists, etc.
Technology has completely transformed all aspects of life. From banal items such as entertainment to others of great importance such as development of new drugs. Although the truth is that you cannot completely depend on the new tools because they do not do everything.
In this sense, the postdoctoral student of the Natural Products Laboratory of the Institute of Chemistry (IQ) of the UNAM, Karla Rodriguez Hernandez, said that while computational chemistry is a useful tool, computers are not drug factories. He also made it clear that they should always be tested at an experimental level.
When giving the keynote address Strategies for the development of new drugsmentioned that computational models are not a substitute for in vitro or in vivo experiments, since these calculations generally do not demonstrate biological activity.
It is not yet possible to create drugs exclusively by means of a computer
These systematizations will not necessarily guarantee that a ligand (molecule) will bind exactly to a receptor. To date, no drug has been created exclusively by means of a computer that has been approved by the FDA (Food and Drug Administration of the United States). While there are node designs, they must be modified after biological activity.
In the Carlos Graef Auditorium of the Amoxcalli Building of the Faculty of Sciences of the UNAM, he indicated that the Drug development requires knowledge of the biology of the infection to propose new molecules. For this, computational means are used; however, the receptor biology must also be known beforehand. In other words, what proteins allow the parasite to interact with human cells to favor the infection and inflammation processes.
“In other words, the disease is established, and for this, if the parasite’s known protein is available, therapeutic targets or molecules can be developed to inhibit it. So, computational methods are a useful tool”.
By participating in the Second Congress of Bacterial Cell Biologypointed out that in the search for new medicines, computing implies the joint work of experts from numerous disciplines: chemists, doctors, biologists, physicochemists, etc.
“This means that at UNAM and in the country, multidisciplinary research groups would have to be consolidated to search for new treatments, applying various computational techniques to obtain promising molecules that contribute to the development of new drugs.”
New methods to create new drugs
Among the methods to be used, he mentioned the molecular docking method that allows determining the optimal conformation and position of the drug in a receptor that establishes the binding mode. This makes it easier, in some way, to “predict what activity we have and what we can modify in a molecule to improve it. Another procedure would be virtual screening, a technique that performs an in silico computational filtering of molecules to select candidates or pharmacological hits before their experimental evaluation and locate the leaders”.
One more procedure is molecular dynamics, which works like a virtual microscope in which the interaction and movement of particles in a simulated period and a half works to determine what strategy is going to be developed with the synthetic molecules; however, a large amount of computing resources is required and it is more applied to the physical-chemical part, although there are numerous biologists and chemists who participate in it.
He specified that the advantage of these strategies significantly reduces the number of biological tests and increases the possibility of finding active molecules. Reduces costs and time in drug development, a process that takes years of research and is highly expensive.
On the other hand, he indicated that today it is proposed to find new therapeutic applications for drugs approved by the corresponding instances for their therapeutic application, called drug repositioning. In this process, the concept of similar molecules or with similar properties is used, that is, they have known inhibitory activity.
“Now we are looking to apply this concept to other different diseases; for example, skin, cancer, infections, neurodegenerative disorders, for which there are no treatments”.
Computational chemistry facilitates the design and identification of new compounds, synthetic or natural. “We are not doctors and we do not perform therapeutics, but we will always find patients whose pharmacological treatment causes them adverse effects, therefore, we seek to reduce them. For this reason, they also turn to see the repositioning of drugs; that is, towards those molecules that already exist to make them more selective”.
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