ArticleScientific reports2018
In Silico Study Reveals How E64 Approaches, Binds to, and Inhibits Falcipain-2 of Plasmodium falciparum that Causes Malaria in Humans.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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Who cites it
11 citing papers in PubMed, 21 citations in OpenAlex.
- Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapy.Journal of molecular modeling · 2025Review
- In silico ligand self-assembly drives binding recognition of natural products intoIn silico pharmacology · 2025Article
- Decoding substrate recognition in malapain-2 through structural and mutational insights.Computational and structural biotechnology journal · 2025Article
- To quest new targets ofJournal of parasitic diseases : official organ of the Indian Society for Parasitology · 2024Review
- In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study.Molecular diversity · 2024Article
- Article
- The Power of Molecular Dynamics Simulations and Their Applications to Discover Cysteine Protease Inhibitors.Mini reviews in medicinal chemistry · 2024Review
- Identification of Potential Antimalarial Drug Candidates Targeting Falcipain-2 Protein of Malaria Parasite-A Computational Strategy.Biotech (Basel (Switzerland)) · 2022Article
- DESP: Deep Enhanced Sampling of Proteins' Conformation Spaces Using AI-Inspired Biasing Forces.Frontiers in molecular biosciences · 2021Article
- Article
- Targeting the nsp2 Cysteine Protease of Chikungunya Virus Using FDA Approved Library and Selected Cysteine Protease Inhibitors.Pathogens (Basel, Switzerland) · 2019Article
Corrections and comments
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Authors and funding
1 author at 1 institution in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Plasmodium falciparum malaria, which degrades haemoglobin through falcipain-2 (FP2), is a serious disease killing 445 thousand people annually. Since the P. falciparum's survival in humans depends on its ability to degrade human's haemoglobin, stoppage or hindrance of FP2 has antimalarial effects. Therefore, we studied the atomic details of how E64 approaches, binds to, and inhibits FP2. We found that E64 (1) gradually approaches FP2 by first interacting with FP2's D170 and Q171 or N81, N77, and K76; (2) binds FP2 tightly (ΔG
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