International Research Journal of Engineering and Technology (IRJET)
e-ISSN: 2395-0056
Volume: 10 Issue: 08 | Aug 2023
p-ISSN: 2395-0072
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Structural Insights into Ligand-Parasite Interactions for Antimalarial Drug Design Anshul 1, Sanjeev Sharma2 Research Scholar, Department of Chemistry1, Om Sterling Global University, Hisar, Haryana (India)1 Associate professor, Department of Chemistry2, Om Sterling Global University, Hisar, Haryana (India)2 ---------------------------------------------------------------------------***--------------------------------------------------------------------------Abstract: Malaria, an extensively destructive illness 2. MALARIAL PARASITES HAVE LIGAND-BINDING resulting from Plasmodium parasites, persists in affecting a SITES IN THEIR GENOMES. substantial number of individuals globally, hence necessitating the expeditious pursuit of efficacious antimalarial medications. The present research work explores the domain of structural insights obtained from computational analyses of interactions between ligands and parasites, with a specific emphasis on their crucial contribution to the development of antimalarial drugs. This study aims to elucidate the complex mechanisms underlying ligand binding by utilizing sophisticated computational methods, including molecular dynamics simulations and binding free energy calculations. The ultimate goal is to establish a logical foundation for the design and synthesis of highly effective and specific antimalarial drugs [1]
2.1 Critical Bimolecular Targets Overview: A thorough comprehension of the bio molecular targets that support the lifecycle of the parasite is crucial in the field of antimalarial drug design. These targets include enzymes, receptors, and proteins that are essential for several functions, including invasion, metabolism, and replication. The disruption of these targets leads to the inhibition of the parasite's ability to survive and proliferate[4]. 2.2 Discoveries Regarding the Ligand Recognition System and Binding Pockets: The phenomenon of ligand recognition within binding pockets is characterized by its dynamic and intricate nature. The arrangement of binding pockets in three dimensions, distinguished by specific amino acid residues and the solvent accessibility, is crucial for governing the modes and strengths of ligand binding. In order for the interaction to occur, it is necessary for the physicochemical properties of the ligand to be compatible with the attributes of the binding pocket [5].
Keywords: Plasmodium parasites, malaria, anti malaria drugs, Molecular dynamics simulations
1. INTRODUCTION 1.1 The Problem of Malaria in Relation to World Health: The global impact of malaria on public health is of significant importance and should not be underestimated. The disease exhibits a disproportionate impact on regions characterized by inadequate resources, resulting in significant levels of morbidity and mortality. The pressing demand for efficacious antimalarial medications is emphasized by the advent of drug-resistant strains, which pose a danger to the effectiveness of treatment [2].
3. STRUCTURAL ANALYSIS BY COMPUTATION 3.1 Principles and Methodologies of Molecular Dynamics Simulations: The investigation of ligandreceptor interactions, characterized by their dynamic and time-resolved nature, can be effectively conducted through the utilization of advanced techniques such as molecular dynamics simulations. The numerical solution of Newton's equations of motion in these simulations offers valuable insights into the temporal behaviour of the complex. This approach allows for the observation of conformational changes, dynamic fluctuations, and the pathways of ligand binding[6].
1.2 Understanding Ligand-Parasite Interactions Is Crucial for Drug Development: In order to create antimalarial drugs that are effective, it is essential to have a complete understanding of the interactions that take place between ligands and the bio molecular targets on parasites. These interactions will affect not just the effectiveness and selectivity of potential drugs, but also their method of action. When it comes to understanding the complex interactions that occur at the molecular level, computational studies are of the utmost relevance [3].
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3.2 Quantitative Insights from Calculations of Binding Free Energy: The computation of binding free energy serves to quantify the energetic aspects associated with the interactions between a ligand and its receptor. This approach offers a quantitative assessment of the strength
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