ArticleAmino acids2006
Anti-SARS drug screening by molecular docking.
Article in Amino acids, 2006. 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.
- Suramin Disturbs the Association of the N-Terminal Domain of SARS-CoV-2 Nucleocapsid Protein with RNA.Molecules (Basel, Switzerland) · 2023Article
- Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2Frontiers in pharmacology · 2022Article
- Quantum mechanical, spectroscopic and docking studies of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one Chalcone derivative by density functional theory - A prospective respiratory drug.Materials today. Proceedings · 2022Article
- Main protease inhibitors and drug surface hotspots for the treatment of COVID-19: A drug repurposing and molecular docking approach.Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie · 2021Article
- Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2-a molecular dynamic study.Journal of biomolecular structure & dynamics · 2021Article
- Article
- Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1.Molecules (Basel, Switzerland) · 2019Article
- Ligand-based virtual screening under partial shape constraints.Journal of computer-aided molecular design · 2017Article
- Exploring the ligand-protein networks in traditional chinese medicine: current databases, methods and applications.Advances in experimental medicine and biology · 2015Article
- Exploring the ligand-protein networks in traditional chinese medicine: current databases, methods, and applications.Evidence-based complementary and alternative medicine : eCAM · 2013Article
- Identification and characterization of novel small-molecule inhibitors against hepatitis delta virus replication by using docking strategies.Hepatitis monthly · 2011Article
- Computational studies of the binding modes of A 2A adenosine receptor antagonists.Amino acids · 2008Article
- Prediction of mutations engineered by randomness in H5N1 hemagglutinins of influenza A virus.Amino acids · 2008Article
- Estimating residue evolutionary conservation by introducing von Neumann entropy and a novel gap-treating approach.Amino acids · 2008Article
- Cleavage mechanism of the H5N1 hemagglutinin by trypsin and furin.Amino acids · 2008Article
- Molecular docking identifies the binding of 3-chloropyridine moieties specifically to the S1 pocket of SARS-CoV Mpro.Bioorganic & medicinal chemistry · 2008Article
- Computational studies for the structure and function of mRPE65.Journal of theoretical biology · 2007Article
Corrections and comments
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Starting from a collection of 1386 druggable compounds obtained from the 3D pharmacophore search, we performed a similarity search to narrow down the scope of docking studies. The template molecule is KZ7088 (Chou et al., 2003, Biochem Biophys Res Commun 308: 148-151). The MDL MACCS keys were used to fingerprint the molecules. The Tanimoto coefficient is taken as the metric to compare fingerprints. If the similarity threshold was 0.8, a set of 50 unique hits and 103 conformers were retrieved as a result of similarity search. The AutoDock 3.011 was used to carry out molecular docking of 50 ligands to their macromolecular protein receptors. Three compounds, i.e., C(28)H(34)O(4)N(7)Cl, C(21)H(36)O(5)N(6), and C(21)H(36)O(5)N(6), were found that may be promising candidates for further investigation. The main feature shared by these three potential inhibitors as well as the information of the involved side chains of SARS Cov Mpro may provide useful insights for the development of potent inhibitors against SARS enzyme.
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