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Structure-based virtual screening approach reveals natural multi-target compounds for the development of antimalarial drugs to combat drug resistance. | LitMetric

AI Article Synopsis

  • In 2021, malaria cases surged by nearly 2 million, exacerbated by drug-resistant strains of the malaria parasite, which are decreasing the efficacy of current antimalarial medications.
  • A study screened natural compounds from the NPASS database against ten established drug targets using molecular docking methods, identifying twenty promising compounds with diverse target interactions.
  • The top six compounds demonstrated strong and stable binding affinities during simulations, suggesting they could offer a new approach in tackling drug resistance and warrant further investigation for their therapeutic potential.

Article Abstract

Compared to the previous year, there has been an increase of nearly 2 million malaria cases in 2021. The emergence of drug-resistant strains of , the most deadly malaria parasite, has led to a decline in the effectiveness of existing antimalarial drugs. To address this problem, the present study aimed to identify natural compounds with the potential to inhibit multiple validated antimalarial drug targets. The natural compounds from the Natural Product Activity and Species Source (NPASS) database were screened against ten validated drug targets of using a structure-based molecular docking method. Twenty compounds, with targets ranging from three to five, were determined as the top hits. The molecular dynamics simulations of the top six complexes (NPC246162 in complex with AdSS, GDH, and NMT; NPC271270 in complex with CK, GDH, and dUTPase) confirmed their stable binding affinity in the dynamic environment. The Tanimoto coefficient and distance matrix score analysis show the structural divergence of all the hit compounds from known antimalarials, indicating minimum chances of cross-resistance. Thus, we propose further investigating these compounds in biochemical and parasite inhibition studies to reveal the real therapeutic potential. If found successful, these compounds may be a new avenue for future drug discovery efforts to combat existing antimalarial drug resistance.Communicated by Ramaswamy H. Sarma.

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Source
http://dx.doi.org/10.1080/07391102.2023.2240415DOI Listing

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