(Q39960733)

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Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: free energy calculation and molecular dynamic simulation

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scholarly article

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Europe PubMed Central

PubMed publication ID

15 September 2017

Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: free energy calculation and molecular dynamic simulation (English)

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

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author name string

Jianzhong Chen

1

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

Shaolong Zhang

2

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

Xinguo Liu

3

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

Qinggang Zhang

4

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

publication date

24 July 2009

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Europe PubMed Central

PubMed publication ID

15 September 2017

Journal of Molecular Modeling

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Europe PubMed Central

PubMed publication ID

15 September 2017

16

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Europe PubMed Central

PubMed publication ID

15 September 2017

3

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

459-468

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Europe PubMed Central

PubMed publication ID

15 September 2017

https://scigraph.springernature.com/pub.10.1007/s00894-009-0553-7

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Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Overcoming obstacles to the success of protease inhibitors in highly active antiretroviral therapy regimens

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Characterization of domain-peptide interaction interface: a case study on the amphiphysin-1 SH3 domain

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Mutation patterns and structural correlates in human immunodeficiency virus type 1 protease following different protease inhibitor treatments

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Nelfinavir. A review of its therapeutic efficacy in HIV infection

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Rational design of peptide-based HIV proteinase inhibitors

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Conformational analysis of TMC114, a novel HIV-1 protease inhibitor

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Adaptive inhibitors of the HIV-1 protease

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evaluating the potency of HIV-1 protease drugs to combat resistance

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Binding of antifusion peptides with HIVgp41 from molecular dynamics simulations: quantitative correlation with experiment.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Human immunodeficiency virus-1 protease. 2. Use of pH rate studies and solvent kinetic isotope effects to elucidate details of chemical mechanism

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics and continuum solvent studies of the stability of polyG-polyC and polyA-polyT DNA duplexes in solution.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Computational study of protein specificity: the molecular basis of HIV-1 protease drug resistance

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Efficiency of a second-generation HIV-1 protease inhibitor studied by molecular dynamics and absolute binding free energy calculations.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Selectivity of neutral/weakly basic P1 group inhibitors of thrombin and trypsin by a molecular dynamics study

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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HIV-protease inhibitors

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Pharmacological considerations in antiretroviral therapy.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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L-735,524: an orally bioavailable human immunodeficiency virus type 1 protease inhibitor

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

ABT-378, a highly potent inhibitor of the human immunodeficiency virus protease

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Three-dimensional structure of aspartyl protease from human immunodeficiency virus HIV-1

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Reduced surface: an efficient way to compute molecular surfaces

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Phenotypic and genotypic analysis of clinical HIV-1 isolates reveals extensive protease inhibitor cross-resistance: a survey of over 6000 samples.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A computational analysis of the binding affinities of FKBP12 inhibitors using the MM-PB/SA method.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

High resolution crystal structures of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017) active against multi-drug-resistant clinical strains

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

New aza-dipeptide analogues as potent and orally absorbed HIV-1 protease inhibitors: candidates for clinical development

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

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Restrained molecular dynamics simulations of HIV-1 protease: the first step in validating a new target for drug design

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effectiveness of nonpeptide clinical inhibitor TMC-114 on HIV-1 protease with highly drug resistant mutations D30N, I50V, and L90M.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance

1 reference

https://pubmed.ncbi.nlm.nih.gov/19629548

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/S00894-009-0553-7

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

15 September 2017

ResearchGate publication ID

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