ArticleArabian journal of chemistry2022
QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CL
Article in Arabian journal of chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers, 1 of them a synthesis that pooled it.
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Who cites it
21 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Ligand and structure-based virtual screening approaches in drug discovery: minireview.Molecular diversity · 2025Pooled it
- Computational investigation of medicinal plants' active ingredient effects as a potential Zika virus treatment: molecular docking, molecular dynamics simulations, ADMET screening, and DFT.Journal of molecular modeling · 2026Article
- All-atoms MD simulations study of newly designed ciprofloxacin derivatives as potential bacterial DHPS and DNA gyrase inhibitors.Frontiers in bioinformatics · 2026Article
- Design, Synthesis, and Integrated Computational Evaluation of Novel Quinoline Hydrazones as Dual-Action Anti-Inflammatory and Antibacterial Agents.Chemistry & biodiversity · 2026Article
- Artificial Intelligence in Computer-Aided Drug Design (CADD) Tools for the Finding of Potent Biologically Active Small Molecules: Traditional to Modern Approach.Combinatorial chemistry & high throughput screening · 2026Review
- Coumarin benzamide scaffold as potential 5-HTJournal of molecular modeling · 2025Article
- Virtual Screening of Novel Benzothiozinone Derivatives to Predict Potential Inhibitors of Mycobacterium Tuberculosis Kinases 2D-QSAR, Molecular Docking, MM-PBSA Dynamics Simulations, and ADMET Properties.International journal of molecular sciences · 2025Article
- Design and Development of Xanthone Hybrid for Potent Anti-Inflammatory Effects: Synthesis and Evaluation.Journal of cellular and molecular medicine · 2025Article
- Identifying Inhibitor-SARS-CoV2-3CLMolecules (Basel, Switzerland) · 2025Article
- Repurposing Phytochemicals against Breast Cancer (MCF-7) using Classical Structure-Based Drug Design.Current drug discovery technologies · 2025Article
- Assessing the Inhibitory Potential of Natural Compounds for Targeting the CrtM Proteins in Methicillin-ResistantCurrent medicinal chemistry · 2025Article
- Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors.Scientific reports · 2024Article
- 3D-QSAR, Scaffold Hopping, Virtual Screening, and Molecular Dynamics Simulations of Pyridin-2-one as mIDH1 Inhibitors.International journal of molecular sciences · 2024Article
- Targeting the receptor binding domain and heparan sulfate binding for antiviral drug development against SARS-CoV-2 variants.Scientific reports · 2024Article
- Article
- Inhibition of SARS-CoV-2 NSP-15 by Uridine-5'-Monophosphate Analogues Using QSAR Modelling, Molecular Dynamics Simulations, and Free Energy Landscape.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2024Article
- Structure Activity Relationship and Molecular Docking of Some Quinazolines Bearing Sulfamerazine Moiety as New 3CLpro, cPLA2, sPLA2 Inhibitors.Molecules (Basel, Switzerland) · 2023Article
- In-silico studies to recognize repurposing therapeutics toward arginase-I inhibitors as a potential onco-immunomodulators.Frontiers in pharmacology · 2023Article
- Multi-Condition QSAR Model for the Virtual Design of Chemicals with Dual Pan-Antiviral and Anti-Cytokine Storm Profiles.ACS omega · 2022Article
- Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2022Article
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Congruous coronavirus drug targets and analogous lead molecules must be identified as quickly as possible to produce antiviral therapeutics against human coronavirus (HCoV SARS 3CLpro) infections. In the present communication, we bear recognized a HIT candidate for HCoV SARS 3CLpro inhibition. Four Parametric GA-MLR primarily based QSAR model (R2:0.84, R2adj:0.82, Q2loo: 0.78) was once promoted using a dataset over 37 structurally diverse molecules along QSAR based virtual screening (QSAR-VS), molecular docking (MD) then molecular dynamic simulation (MDS) analysis and MMGBSA calculations. The QSAR-based virtual screening was utilized to find novel lead molecules from an in-house database of 100 molecules. The QSAR-vS successfully offered a hit molecule with an improved
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