Simulations Plus, Inc., a provider of consulting services and software for pharmaceutical discovery and development, today announced that preliminary testing shows that one of the molecules it has designed to inhibit the malaria parasite has been shown to be a potent inhibitor of the malaria parasite.
Dr. Robert Clark, director of life sciences for Simulations Plus, said: “We’re excited to announce that, as a result of initial testing of five of the compounds we designed to inhibit the Plasmodium falciparum malaria parasite, four of the five showed some inhibition of the parasite, and one of those four showed very potent inhibition at a level suitable to be a therapeutic agent. Of course, inhibiting the parasite does not necessarily mean that this molecule would be a good drug. There are many more properties that must be acceptable and years of development needed before that could happen. But this is a remarkable achievement nonetheless, because it demonstrates that using only predictions and design methods from our MedChem Studio(TM), MedChem Designer(TM), ADMET Predictor(TM), and GastroPlus(TM) software and some public domain data, we were able to design completely new chemical structures that can hit a target. There remain a few more molecules in synthesis, and those will be tested once synthesis and purification have been completed by our synthesis company, Kalexsyn, Inc., of Kalamazoo, MI. Among those molecules are the ones we believed would be the most potent inhibitors of the malaria parasite. They are a bit more difficult to synthesize, but Kalexsyn indicates that they are well along in the process and expect to complete the final steps very soon.”
Dr. Michael Lawless, team leader for cheminformatics studies for Simulations Plus, added: “The first round of tests was against the drug-sensitive strain of the malaria parasite known as 3D7. The next round will be against the drug-resistant strain — a more important measure of the potential usefulness of these new molecular structures. We hope to have results by the end of the month from those experiments. We’re shipping samples of the first five molecules to a company that will perform a series of experiments to measure a few other properties, including some physicochemical and metabolism properties. Those experiments will tell us if our predictions for some important ADME (Absorption, Distribution, Metabolism, and Excretion) properties were on the mark.”
Source: Business Wire