Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(11), P. 9289 - 9289

Published: May 26, 2023

Malaria continues to be a global health threat, with approximately 247 million cases worldwide. Despite therapeutic interventions being available, patient compliance is problem due the length of treatment. Moreover, drug-resistant strains have emerged over years, necessitating urgent identification novel and more potent treatments. Given that traditional drug discovery often requires great deal time resources, most efforts now use computational methods. In silico techniques such as quantitative structure-activity relationship (QSAR), docking, molecular dynamics (MD) can used study protein-ligand interactions determine potency safety profile set candidate compounds help prioritize those tested using assays animal models. This paper provides an overview antimalarial application methods in identifying inhibitors elucidating their potential mechanisms action. We conclude continued challenges future perspectives field discovery.

Language: Английский

Malaria Chemotherapeutics What Next for Africa

Advanced Therapeutics, Journal Year: 2025, Volume and Issue: unknown

Published: March 5, 2025

Abstract Malaria remains a significant health challenge in sub‐Saharan Africa, accounting for 90% of the global burden disease. Recent studies have reported an increase number malaria cases and decrease deaths. However, these gains can be reversed by emerging resistance to artemisinin changing climatic conditions. Over past 30 years, Africa has adopted combination therapy (ACT) treat uncomplicated malaria. Increasingly, reports parasitic mutations conferring tolerance emerged several countries, particularly East Africa. Although markers various partner drugs are known, potential failure rapidly alter situation, especially as Kelch 13 gene, which confers artemisinin, becomes less conserved. It is anticipated that there will need switch from current ACTs new combinations or create framework multiple first‐line deployment. this poses challenges ranging timely review policies, training healthcare workers, access, deployment most peripheral facilities remote areas. This outlines critical factors potentially influence decision making paradigm shift, including insufficient funding development pharmaceutical products.

Language: Английский

Repurposing of Drug Bank Compounds against Plasmodium falciparum Dihydroorotate Dehydrogenase as novel anti malarial drug candidates by Computational approaches

In Silico Pharmacology, Journal Year: 2024, Volume and Issue: 12(2)

Published: July 6, 2024

Language: Английский