ArticlePharmaceuticals (Basel, Switzerland)2021
Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis.
Article in Pharmaceuticals (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- From in-silico QSAR modeling to in-vitro MTT assay: experimental validation of novel uPAR leads for triple-negative breast cancer (TNBC) and skin cancer.Scientific reports · 2026Article
- FARFOOD: a database of potential interactions between food compounds and drugs.BioData mining · 2025Article
- Antagonistic Trends Between Binding Affinity and Drug-Likeness in SARS-CoV-2 Mpro Inhibitors Revealed by Machine Learning.Viruses · 2025Article
- MolPredictX: A Pioneer Mobile App Version for Online Biological Activity Predictions by Machine Learning Models.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Diabetes-compound Relationship Identification based on Complex-valued Flexible Neural Tree and Negative Sample Selection Algorithm.Current computer-aided drug design · 2025Article
- Amebicidal and Antiadhesion Activities ofScientifica · 2025Article
- Review
- Article
- Article
- QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease.Frontiers in pharmacology · 2023Article
- Bis(thio)carbohydrazone Luminogens with AIEE and ACQ Features and TheirChemistrySelect · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Predicting global diet-disease relationships at the atomic level: a COVID-19 case study.Current opinion in food science · 2022Review
- Exploring the Prominent and Concealed Inhibitory Features for Cytoplasmic Isoforms of Hsp90 Using QSAR Analysis.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design.International journal of molecular sciences · 2022Review
- Disease-Ligand Identification Based on Flexible Neural Tree.Frontiers in microbiology · 2022Article
- Article
- Repurposing food molecules as a potential BACE1 inhibitor for Alzheimer's disease.Frontiers in aging neuroscience · 2022Article
- A Drug Repurposing Approach for Antimalarials Interfering with SARS-CoV-2 Spike Protein Receptor Binding Domain (RBD) and Human Angiotensin-Converting Enzyme 2 (ACE2).Pharmaceuticals (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Due to the genetic similarity between SARS-CoV-2 and SARS-CoV, the present work endeavored to derive a balanced Quantitative Structure-Activity Relationship (QSAR) model, molecular docking, and molecular dynamics (MD) simulation studies to identify novel molecules having inhibitory potential against the main protease (Mpro) of SARS-CoV-2. The QSAR analysis developed on multivariate GA-MLR (Genetic Algorithm-Multilinear Regression) model with acceptable statistical performance (R
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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.