Molecular Topology and Drug Design
Research Unit

Molecular Topology and Drug Design

The Molecular Topology and Drug Design Research Unit at the University of Valencia (Spain), with over 30 years of experience in the field of drug discovery, is pioneer of a novel methodology in computer aided drug design (CADD) called Molecular Topology (MT), which is a part of a relatively new discipline called mathematical chemistry.

To fully understand the difference between our team’s methodology and the conventional ones, we must bear in mind that drugs (usually small molecules) interact with a specific receptor (usually large molecules i.e.: proteins) the same way as a key fits into a specific lock. Consequently, the vast majority of drug design methods require a quite comprehensive knowledge of the receptors' structure (the “lock”) to find a new drug (new “key”), which may interact with it.

Our team's algorithm is original, because it simply requires information about the structure of a single “key” capable to open a given “lock” (i.e. the chemical structure of a given drug acting on a specific protein), to design novel active drugs. In other words, it does not need information about the “lock”, a clear advantage.

This is feasible thanks to molecular topology, which allows the generation of a set of numbers (mathematical pattern), unique for every single drug. To give an example, analgesics – such as Aspirin® or ibuprofen – have their own pattern, along with a common pattern for the specific pharmacological activity. Same goes for antineoplastic drugs, antimicrobial drugs and so on.

Thanks to this procedure, the Molecular Topology and Drug Design Research Unit has dicovered more than 150 new hit and lead drugs in the following areas: analgesic, antimicrobial (antibacteria, antimycotic, antiviral), nutrition (hypolipidemic and hypoglycaemic), asthma (bronchodilator), oncology (antineoplastic), infection (antimalarial) and neurology (anti-Alzheimer), just to mention a few. As a result, our team can count on several international patents, along with over a hundred of relevant scientific articles. We would also like to stress the fact that among the drugs discovered, some of them are in preclinical development.

Recently, the group has discovered new molecules active against ulcerative colitis, as well as novel antibiotics against anaerobic bacteria (i.e.: Clostriduim difficile).

As an extremely versatile molecular design method, in addition to the pharmacological approach, it can be also applied to diverse areas, such as: nutraceuticals, agrochemicals (insecticides, pesticides, herbicides, etc.) or even new materials. Moreover, the method can be used to find alternative chemical reactions (i.e.: industry), less polluting and more profitable, as well as natural products that can be used in pharmacy, cosmetic (hypoallergenic) or nutrition, just to mention a few examples.