ArticleBiomedicines2023
Identification of Natural Lead Compounds against Hemagglutinin-Esterase Surface Glycoprotein in Human Coronaviruses Investigated via MD Simulation, Principal Component Analysis, Cross-Correlation, H-Bond Plot and MMGBSA.
Article in Biomedicines, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 39 citations in OpenAlex.
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- An integrative machine learning and structure-driven drug repositioning strategy for human IRAK4-targeted cancer therapy.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Chemical screening of Hibiscus rosa-sinensis for their phytochemicals and their in vitro/in silico evaluation as α-amylase inhibitors.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Discovery of potential antiviral compounds and accelerating the therapeutic discovery against monkeypox virus.Scientific reports · 2026Article
- Deciphering the inhibitory mechanisms of Interleukin-17A through dynamic molecular insights: a path toward novel anti-inflammatory therapies.Molecular diversity · 2026Article
- Harnessing virtual screening and MD simulations: a multistage approach to identifying potent and nontoxic agonists for protein kinase A.Molecular diversity · 2026Article
- In-silico screening of marine fungal metabolites identifies potential FtsZ inhibitors against MDR-tuberculosis through docking and molecular dynamics analysis.Scientific reports · 2026Article
- Targeting IDH-driven Oncometabolism in glioblastoma: a computational approach for the identification of potential inhibitors.Frontiers in bioinformatics · 2026Article
- Unveiling the structural insights and inhibitory potential of coumarin-1,2,3-triazole hybrids against BACE1: a promising approach for Alzheimer's disease therapy.Frontiers in chemistry · 2026Article
- Computational discovery of BRD4 inhibitors for neuroblastoma therapy using pharmacophore screening and molecular simulations.Scientific reports · 2025Article
- Investigation of the Effects of Acacetin on Autophagy Pathway and Exosome Release in Amyloid Beta Peptide-Induced Toxicity Models.Molecular neurobiology · 2025Article
- Identification and assessment of hub genes and miRNAs coregulatory associated with immune infiltrations and drug interactions in latent tuberculosis based on MicroarrayData analysis, molecular docking, and dynamic simulation.Biochemistry and biophysics reports · 2025Article
- Repurposing terfenadine and domperidone for inhibition of apoptotic gene association in colorectal cancer: A system pharmacology approach integrated with molecular docking, MD simulations, and post-MD simulation analysis.Bioinformatics and biology insights · 2025Article
- Interactive Structural Analysis of KH3-4 Didomains of IGF2BPs with Preferred RNA Motif Having mInternational journal of molecular sciences · 2024Article
- In silico design of peptide inhibitors for Dengue virus to treat Dengue virus-associated infections.Scientific reports · 2024Article
- Molecular Understanding of ACE-2 and HLA-Conferred Differential Susceptibility to COVID-19: Host-Directed Insights Opening New Windows in COVID-19 Therapeutics.Journal of clinical medicine · 2023Review
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Authors and funding
8 authors at 5 institutions in 4 countries.
Funding
Abstract
The pandemic outbreak of human coronavirus is a global health concern that affects people of all ages and genders, but there is currently still no effective, approved and potential drug against human coronavirus, as many other coronavirus vaccines have serious side effects while the development of small antiviral inhibitors has gained tremendous attention. For this research, HE was used as a therapeutic target, as the spike protein displays a high binding affinity for both host ACE2 and viral HE glycoprotein. Molecular docking, pharmacophore modelling and virtual screening of 38,000 natural compounds were employed to find out the best natural inhibitor against human coronaviruses with more efficiency and fewer side effects and further evaluated via MD simulation, PCA, DCCR and MMGBSA. The lead compound 'Calceolarioside B' was identified on the basis of pharmacophoric features which depict favorable binding (ΔGbind -37.6799 kcal/mol) with the HE(5N11) receptor that describes positive correlation movements in active site residues with better stability, a robust H-bond network, compactness and reliable ADMET properties. The
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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.