Molecular docking, 2D and 3D-QSAR studies of new indole-based derivatives as HCV-NS5B polymerase inhibitors
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Summary
To find the correlation between inhibitory activities of ligands against HCV-NS5B, a comparative molecular field analysis study, as a 3D-QSAR method, was carried out and the corresponding contour maps of electrostatic and steric fields were computed.
- Type
- article
- Published
- 2015-05-13
- Cited by
- 7
- References
- 55
- OpenAlex
- https://openalex.org/W306018032
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:91791160
Keywords
Quantitative structure–activity relationship, NS5B, Conformational isomerism, Indole test, Docking (animal)
References
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- Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
- Structure-activity relationship (SAR) development and discovery of potent indole-based inhibitors of the hepatitis C virus (HCV) NS5B polymerase.
- Structure‐based Drug Metabolism Predictions for Drug Design
- Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa.
- Application of molecular topology for the prediction of the reaction times and yields under solvent-free conditions
- Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models
- Antiviral therapy: why does it fail in HCV-related chronic hepatitis?
- Improvement of the Prediction Power of the CoMFA and CoMSIA Models on Histamine H3 Antagonists by Different Variable Selection Methods
- Potent inhibitors of subgenomic hepatitis C virus RNA replication through optimization of indole-N-acetamide allosteric inhibitors of the viral NS5B polymerase.
- Computer Aided Design of Experiments
- Combining 3-D Quantitative Structure-Activity Relationship with Ligand Based and Structure Based Alignment Procedures for in Silico Screening of New Hepatitis C Virus NS5B Polymerase Inhibitors
- Antiviral treatment of hepatitis C: present status and future prospects
- 3D QSAR and Molecular Docking Studies of Benzimidazole Derivatives as Hepatitis C Virus NS5B Polymerase Inhibitors
- Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine
- Molecular dynamics with coupling to an external bath
Cited by
- An in silico screening study and design of potent cognition agents
- Pharmacophore interactions analysis and prediction of inhibitory activity of 1,7-diazacarbazoles as checkpoint kinase 1 inhibitors: application of molecular docking, 3D-QSAR and RBF neural network
- Computational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors.
- Applications of computer-aided approaches in the development of hepatitis C antiviral agents
- Studies on the Bioactivities of ACE‐inhibitory Peptides with Phenylalanine C‐terminus Using 3D‐QSAR, Molecular Docking and in vitro Evaluation
- Are Pro8/Pro18 really critical for functional dynamic behavior of human endostatin N-terminal peptide? A comparative molecular dynamics study
- A novel proteochemometrics model for predicting the inhibition of nine carbonic anhydrase isoforms based on supervised Laplacian score and k-nearest neighbour regression
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