Computational study by molecular docking of structures from algae predicting activity against the protozoan Leishmaniasis donovani and toxicity parameters

Leishmaniasis is a neglected disease that accounts for approximately 30,000 deaths annually. Studies demonstrate drug resistance in the treatment of this pathology, thus making it necessary to search for new bioactive molecules for the treatment of this disease. Due to this, the objective of the following study is to verify through a molecular doking the most promising structures from algae selected through a bibliographic search. Presenting two promising molecules through computational data.
Leishmaniasis is a neglected disease that occurs mainly in tropical regions of the world, being found endemically in about 98 countries, where it totals approximately 30,000 deaths annually. Often appearing in its most lethal form as visceral leishmaniasis (VL), caused by the dimorphic parasite Leishmaniasis donovani. Currently, it is known that drugs are losing their effectiveness against this pathology, due to the development of resistance. Therefore, it is essential to search for molecules that may be promising for the manufacture of future drugs that help in the treatment of this pathology.
Natural products of aquatic origin, such as those derived from algae, have been gaining prominence in the pharmaceutical and biometric industry, due to their rich diversity of bioactive molecules with antioxidant, anti-inflammatory, antifungal, antibacterial and neuroprotective activities, but more studies are needed aimed at the interaction of these molecules with the most diverse diseases. Among them those caused by Leishmaniasis, due to the amount of structures from living organisms, studies that have a rapid molecular verification capacity are needed.
The development of chemoinformatics has facilitated the choice of future drug candidates, because of its great ability to verify a huge number of molecules with biological activity, comparing the structures with the targets through molecular doking, and with that to generate a low molecular screening. cost by selecting the most promising drug candidates. Due to this, the objective of the following study is to verify through a molecular doking the most promising molecules from algae, which may be future candidates for studies that help in the treatment of Leishmaniasis caused by the parasite Leishmaniasis donovani.