Towards development of new antimalarial compounds through in silico and in vitro assays.

Malaria is one of most widespread infectious disease in world. The antimalarial therapy presents a series of limitations, such as toxicity and the emergence of resistance, which makes the search for new drugs urgent. Thus, it becomes necessary to explore essential and exclusive therapeutic targets of the parasite to achieve selective inhibition.

Identification of potential superoxide dismutase allosteric modulators by structure-based computational approaches: homology modelling, molecular dynamics and pharmacophore-based virtual screening.

The visceral form of Leishmaniasis, also known as kala-azar, caused by is the main etiological agent of this form in Brazil responsible for 30,000 annual deaths. Despite its epidemiological impact, treatment of the disease is limited by resistance, species-dependent efficacy and serious adverse effects. The application of computational tools to prioritize potential bioactive molecules based on 3D structural of biological target is a viable alternative.

In Silico Evaluation of Ibuprofen and Two Benzoylpropionic Acid Derivatives with Potential Anti-Inflammatory Activity.

Inflammation is a complex reaction involving cellular and molecular components and an unspecific response to a specific aggression. The use of scientific and technological innovations as a research tool combining multidisciplinary knowledge in informatics, biotechnology, chemistry and biology are essential for optimizing time and reducing costs in the drug design. Thus, the integration of these in silico techniques makes it possible to search for new anti-inflammatory drugs with better pharmacokinetic and toxicological profiles compared to commercially used drugs.

Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics.

Malaria is the world's most widespread protozoan infection, being responsible for more than 445,000 annual deaths. Among the malaria parasites, Plasmodium falciparum is the most prevalent and lethal. In this context, the search for new antimalarial drugs is urgently needed.