Recent Theoretical Studies Concerning Important Tropical Infections

Abstract

Neglected Tropical Diseases (NTDs) form a group of diseases that are strongly associated with poverty, flourish in impoverished environments, and thrive best in tropical areas, where they tend to present overlap. They comprise several diseases, and the symptoms vary dramatically from disease to disease, often causing from extreme pain, and untold misery that anchors populations to poverty, permanent disability, and death. They affect more than 1 billion people worldwide; mostly in poor populations living in tropical and subtropical climates. In this review, several complementary in silico approaches are presented; including identification of new therapeutic targets, novel mechanisms of activity, high-throughput screening of small-molecule libraries, as well as in silico quantitative structure-activity relationship and recent molecular docking studies. Current and active research against Sleeping Sickness, American trypanosomiasis, Leishmaniasis and Schistosomiasis infections will hopefully lead to safer, more effective, less costly and more widely available treatments against these parasitic forms of Neglected Tropical Diseases (NTDs) in the near future.

Computational Prediction of Binding Affinity for CDK2-ligand Complexes. A Protein Target for Cancer Drug Discovery

“…One possible reason for this failure in predicting binding affinity using classical scoring functions is the methodology applied in the creation of these computational models. We may highlight that most of the classical scoring functions use energy terms for van der Waals, electrostatic energy, hydrogen bonding, and solvation effects and then determine the relative weight of each energy term based on the regression method [1,[119][120][121][122][123][124]. Such an approach creates a model bias against the structures not employed in the training set so that these computational models to predict binding affinity are prone to work for proteins present in the training set used to determine the relative weights of each energy term in the empirical scoring function.…”

Post kala-azar dermal leishmaniasis: A threat to elimination program

“…In 2006, miltefosine was used for treating PKDL, which took a more extended treatment duration than the VL treatment due to its limited skin permeability. It has been used as the first-line regimen as per WHO recommendation, with a total period of 12 weeks for treating PKDL in the Indian subcontinent [166]. This regimen was tested in a multicentric trial with the 61% to 88% (12 weeks) and 53% to 90% (8 weeks) cure rates [167].…”