ReviewCurrent topics in medicinal chemistry2022
Advances in Computational Methods to Discover New NS2B-NS3 Inhibitors Useful Against Dengue and Zika Viruses.
Review in Current topics in medicinal chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
17 citing papers in PubMed, 40 citations in OpenAlex.
- Machine Learning-Driven Discovery of Novel HER2 Inhibitors Through Integrated Virtual Screening and Molecular Dynamics Simulations.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Target Selectivity of Cysteine Protease Inhibitors: A Strategy to Address Neglected Tropical Diseases.Current medicinal chemistry · 2026Review
- Review
- Exploring Subtilisin Inhibition to Discover Antimalarial Drugs: Insights into Medicinal Chemistry and Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Novel Thiazolidinedione Derivatives as Potential ZIKV Antiviral Inhibitors.Microorganisms · 2025Article
- Integrating Multi-Domain Approach for Identification of Neo Anti-DHPS Inhibitors Against PathogenicBiology · 2025Article
- Computational identification of aspartic protease inhibitors for antimalarial drug development against Plasmodium Vivax.Scientific reports · 2025Article
- Translational Horizons in Computer-Aided Drug Discovery: BridgingAnti-inflammatory & anti-allergy agents in medicinal chemistry · 2025Article
- Anticancer Drug Discovery from Natural Compounds Targeting PI3K/AKT/mTOR Signaling Pathway.Current medicinal chemistry · 2025Review
- Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-aided Drug Design: Part II.Current topics in medicinal chemistry · 2025Article
- Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-aided Drug Design: Part I.Current topics in medicinal chemistry · 2025Article
- From Nature to Drug: Overview and CADD Approach of Anacardic Acid to Propose their Biological Potential.Current topics in medicinal chemistry · 2025Review
- Structure-guided identification and characterization of potent inhibitors targeting PhoP and MtrA to combat mycobacteria.Computational and structural biotechnology journal · 2024Article
- Mechanisms underlying the therapeutic effects of Gang Huo Qing wen granules in the treatment of influenza based on network pharmacology, molecular docking and molecular dynamics.Scientific reports · 2024Article
- Targeting SmCB1: Perspectives and Insights to Design Antischistosomal Drugs.Current medicinal chemistry · 2024Review
- The Power of Molecular Dynamics Simulations and Their Applications to Discover Cysteine Protease Inhibitors.Mini reviews in medicinal chemistry · 2024Review
- Learning Multi-Types of Neighbor Node Attributes and Semantics by Heterogeneous Graph Transformer and Multi-View Attention for Drug-Related Side-Effect Prediction.Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The Flaviviridae virus family consists of the genera Hepacivirus, Pestivirus, and Flavivirus, with approximately 70 viral types that use arthropods as vectors. Among these diseases, dengue (DENV) and zika virus (ZIKV) serotypes stand out, responsible for thousands of deaths worldwide. Due to the significant increase in cases, the World Health Organization (WHO) declared DENV a potential threat for 2019 due to being transmitted by infected travelers. Furthermore, ZIKV also has a high rate of transmissibility, highlighted in the outbreak in 2015, generating consequences such as Guillain-Barré syndrome and microcephaly. According to clinical outcomes, those infected with DENV can be asymptomatic, and in other cases, it can be lethal. On the other hand, ZIKV has severe neurological symptoms in newborn babies and adults. More serious symptoms include microcephaly, brain calcifications, intrauterine growth restriction, and fetal death. Despite these worrying data, no drug or vaccine is approved to treat these diseases. In the drug discovery process, one of the targets explored against these diseases is the NS2B-NS3 complex, which presents the catalytic triad His51, Asp75, and Ser135, with the function of cleaving polyproteins, with specificity for basic amino acid residues, Lys- Arg, Arg-Arg, Arg-Lys or Gln-Arg. Since NS3 is highly conserved in all DENV serotypes and plays a vital role in viral replication, this complex is an excellent drug target. In recent years, computer-aided drug discovery (CADD) is increasingly essential in drug discovery campaigns, making the process faster and more cost-effective, mainly explained by discovering new drugs against DENV and ZIKV. Finally, the main advances in computational methods applied to discover new compounds against these diseases will be presented here. In fact, molecular dynamics simulations and virtual screening is the most explored approach, providing several hit and lead compounds that can be used in further optimizations. In addition, fragment-based drug design and quantum chemistry/molecular mechanics (QM/MM) provides new insights for developing anti-DENV/ZIKV drugs. We hope that this review offers further helpful information for researchers worldwide and stimulates the use of computational methods to find a promising drug for treating DENV and ZIKV.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.