ArticleThe journal of physical chemistry. B2010
Computational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitors.
Article in The journal of physical chemistry. B, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 44 citations in OpenAlex.
- A mutation-induced drug resistance database (MdrDB).Communications chemistry · 2023Article
- The Spike Mutants Website: A Worldwide Used Resource against SARS-CoV-2.International journal of molecular sciences · 2022Article
- Prediction and molecular field view of drug resistance in HIV-1 protease mutants.Scientific reports · 2022Article
- HISNAPI: a bioinformatic tool for dynamic hot spot analysis in nucleic acid-protein interface with a case study.Briefings in bioinformatics · 2021Article
- An Innovative Sequence-to-Structure-Based Approach to Drug Resistance Interpretation and Prediction: The Use of Molecular Interaction Fields to Detect HIV-1 Protease Binding-Site Dissimilarities.Frontiers in chemistry · 2020Article
- Article
- Structure-guided disruption of the pseudopilus tip complex inhibits the Type II secretion in Pseudomonas aeruginosa.PLoS pathogens · 2018Article
- Protein design algorithms predict viable resistance to an experimental antifolate.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Mechanistic insights into the substrate recognition of PPO: toward the rational design of effective inhibitors.Future medicinal chemistry · 2014Article
- Article
- Cooperative assembly of Co-Smad4 MH1 with R-Smad1/3 MH1 on DNA: a molecular dynamics simulation study.PloS one · 2013Article
- Structure-based methods for predicting target mutation-induced drug resistance and rational drug design to overcome the problem.Drug discovery today · 2012Review
- Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA.Journal of molecular modeling · 2012Article
- Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory.Physical chemistry chemical physics : PCCP · 2011Review
- Structure-activity relationships of diphenyl-ether as protoporphyrinogen oxidase inhibitors: insights from computational simulations.Journal of computer-aided molecular design · 2011Article
- Free energy perturbation simulation on transition states and high-activity mutants of human butyrylcholinesterase for (-)-cocaine hydrolysis.The journal of physical chemistry. B · 2010Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
Abstract
The drug resistance of various clinically available HIV-1 protease inhibitors has been studied using a new computational protocol, that is, computational mutation scanning (CMS), leading to valuable insights into the resistance mechanisms and structure-resistance correction of the HIV-1 protease inhibitors associated with a variety of active site and nonactive site mutations. By using the CMS method, the calculated mutation-caused shifts of the binding free energies linearly correlate very well with those derived from the corresponding experimental data, suggesting that the CMS protocol may be used as a generalized approach to predict drug resistance associated with amino acid mutations. Because it is essentially important for understanding the structure-resistance correlation and for structure-based drug design to develop an effective computational protocol for drug resistance prediction, the reasonable and computationally efficient CMS protocol for drug resistance prediction should be valuable for future structure-based design and discovery of antiresistance drugs in various therapeutic areas.
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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.