ArticleMolecular biotechnology2024
A Comprehensive Study to Unleash the Putative Inhibitors of Serotype2 of Dengue Virus: Insights from an In Silico Structure-Based Drug Discovery.
Article in Molecular biotechnology, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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19 citing papers in PubMed, 41 citations in OpenAlex.
- Computational approaches for flavivirus drug discovery: targeting structural and non-structural proteins.RSC medicinal chemistry · 2026Review
- Multi-strain dengue antigen design: from epitope prediction to monoclonal antibody binding and dynamics.Journal of molecular modeling · 2026Article
- Evaluation of novel topiramate-phenolic acid conjugates as potent pancreatic α-amylase inhibitors: in vitro and in silico insights.Journal of computer-aided molecular design · 2026Article
- Identification and in silico evaluation of natural compounds from Annona muricata (soursop) leaves for colon cancer treatment.Scientific reports · 2025Article
- Attenuation of cerebral ischemia-reperfusion induced neurotoxicity by telmisartan, ertugliflozin, and omaveloxolone through Nrf2/HO-1 pathway modulation: In vivo and in silico insights.Toxicology reports · 2025Article
- Structure-Based Virtual Screening of Novel FOXM1 Inhibitors as Potential Compounds for Glioblastoma Treatment.Recent patents on anti-cancer drug discovery · 2025Article
- Identification of acetylcholinesterase inhibitors from traditional medicinal plants for Alzheimer's disease usingRSC advances · 2024Article
- In silico design of peptide inhibitors for Dengue virus to treat Dengue virus-associated infections.Scientific reports · 2024Article
- Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening.Molecular diversity · 2024Article
- Microwave produced 8-methyl-1,2,4,8-tetraazaspiro[4.5]dec-2-en-3-amine derivatives: their in vitro and in silico analysis.Molecular diversity · 2024Article
- Upsurge of dengue outbreaks in several WHO regions: Public awareness, vector control activities, and international collaborations are key to prevent spread.Health science reports · 2024Review
- Natural Isatin Derivatives Against Black Fungus: In Silico Studies.Current microbiology · 2024Article
- Virtual screening and molecular dynamics studies of novel small molecules targetingIn silico pharmacology · 2024Article
- Synthesis, characterization, and mechanistic insights into the enhanced anti-inflammatory activity of baicalin butyl ester via the PI3K-AKT pathway.Frontiers in pharmacology · 2024Article
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- GC/MS Profiling, Antibacterial, Anti-Quorum Sensing, and Antibiofilm Properties ofPlants (Basel, Switzerland) · 2023Article
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- In Silico identification of novel phytochemicals that target SFRP4: An early biomarker of diabesity.PloS one · 2023Article
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Authors and funding
12 authors at 6 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Dengue fever is a mosquito-borne disease that claims the lives of millions of people around the world. A number of factors like disease's non-specific symptoms, increased viral mutation, growing antiviral drug resistance due to reduced susceptibility, unavailability of an effective vaccine for dengue, weak immunity against the virus, and many more are involved. Dengue belongs to the Flaviviridae family of viruses. The two species of the vector transmitting dengue are Aedes aegypti and Aedes albopictus, with the former one being dominant. Serotypes 2 of dengue fever are spread to the human body and cause severe illness. Recently, dengue has imposed an aggressive effect synergistically with the COVID-19 pandemic. As a result, we concentrated our efforts on finding a potential therapeutic. For this, we chose natural compounds to fight dengue fever, which is currently regarded as successful among many drug therapies. Following this, we started the in silico experiment with 922 plant extracts as lead compounds to fight serotype 2. In this study, we used SwissADME for analyzing ligand drug-likeness, pkCSM for designing an ADMET profile, Autodock vina 4.2 and Swissdock tools for molecular docking, and finally Desmond for molecular dynamics simulation. Ultimately 45 were found effective against the 2'O methyltransferase protein of serotype 2. CHEMBL376820 was found as possible therapeutic candidates for inhibiting methyltransferase protein in this thorough analysis. Nevertheless, more in vitro and in vivo research are required to substantiate their potential therapeutic efficacy.
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