Molecular Docking and Molecular Dynamics Simulations in Related to Leishmania donovani: An Update and Literature Review

Abstract

Leishmaniasis, a disease caused by Leishmania parasites and transmitted via sandflies, presents in two main forms: cutaneous and visceral, the latter being more severe. With 0.7 to 1 million new cases each year, primarily in Brazil, diagnosing remains challenging due to diverse disease manifestations. Traditionally, the identification of Leishmania species is inferred from clinical and epidemiological data. Advances in disease management depend on technological progress and the improvement of parasite identification programs. Current treatments, despite the high incidence, show limited efficacy due to factors like cost, toxicity, and lengthy regimens causing poor adherence and resistance development. Diagnostic techniques have improved but a significant gap remains between scientific progress and application in endemic areas. Complete genomic sequence knowledge of Leishmania allows for the identification of therapeutic targets. With the aid of computational tools, testing, searching, and detecting affinity in molecular docking are optimized, and strategies that assess advantages among different options are developed. The review focuses on the use of molecular docking and molecular dynamics (MD) simulation for drug development. It also discusses the limitations and advancements of current treatments, emphasizing the importance of new techniques in improving disease management.

Potential Inhibitors of Lumpy Skin Disease’s Viral Protein (DNA Polymerase): A Combination of Bioinformatics Approaches

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Exploring the Infectious Drug Target Glutathione S-Transferase in Plasmodium falciparum with the Inhibitory Potential of Azadirachta indica Phytocompounds

“…They are quick and cheap, and they can be used to investigate systems that are tricky to probe in the lab. The molecular interactions between proteins and drugs, for instance, or the spread of disease in a population, can both be studied with the help of in silico methods [33,34]. The malaria parasite, Plasmodium falciparum, requires the GST enzyme to function properly [35].…”

Exploring Neophytadiene from Ampelocissus araneosa: A Molecular Docking Approach to Inhibit Biofilm Formation in Staphylococcus aureus

“…This approach offers numerous advantages, such as accelerating drug development, optimizing drug design, and gaining insights into the molecular basis of diseases. By simulating these interactions, drug docking studies play a crucial role in the early stages of drug discovery, aiding researchers in identifying promising compounds and advancing them toward the development of effective pharmaceuticals [7]. The present study also seeks to isolate and identify phytochemical compounds from A. araneosa and elucidate their inhibitory mechanisms against biofilm formation by S. aureus through molecular docking analysis.…”