A study of the binding energies of efavirenz to wild-type and K103N/Y181C HIV-1 reverse transcriptase based on the ONIOM method (Q46704195)

24 December 2017

title

A study of the binding energies of efavirenz to wild-type and K103N/Y181C HIV-1 reverse transcriptase based on the ONIOM method (English)

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24 December 2017

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24 December 2017

author name string

Pensri Srivab

series ordinal

1

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24 December 2017

publication date

1 May 2008

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24 December 2017

published in

ChemMedChem

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24 December 2017

volume

3

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24 December 2017

issue

5

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24 December 2017

page(s)

803-811

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24 December 2017

L-743, 726 (DMP-266): a novel, highly potent nonnucleoside inhibitor of the human immunodeficiency virus type 1 reverse transcriptase

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Designing anti-AIDS drugs targeting the major mechanism of HIV-1 RT resistance to nucleoside analog drugs

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Non-nucleoside HIV-1 reverse transcriptase (RT) inhibitors: past, present, and future perspectives

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Benzophenone derivatives: a novel series of potent and selective inhibitors of human immunodeficiency virus type 1 reverse transcriptase

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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.

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High resolution structures of HIV-1 RT from four RT-inhibitor complexes

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7 January 2021

Structure-based drug design of non-nucleoside inhibitors for wild-type and drug-resistant HIV reverse transcriptase

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7 January 2021

Structure of HIV-1 reverse transcriptase bound to an inhibitor active against mutant reverse transcriptases resistant to other nonnucleoside inhibitors.

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7 January 2021

Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance

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7 January 2021

The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance

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7 January 2021

Structural basis for the resilience of efavirenz (DMP-266) to drug resistance mutations in HIV-1 reverse transcriptase

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7 January 2021

Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant

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Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors

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7 January 2021

Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase

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7 January 2021

Structural and energetic analyses of the effects of the K103N mutation of HIV-1 reverse transcriptase on efavirenz analogues

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7 January 2021

The molecular basis of resilience to the effect of the Lys103Asn mutation in non-nucleoside HIV-1 reverse transcriptase inhibitors studied by targeted molecular dynamics simulations

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7 January 2021

Molecular mechanics PBSA ligand binding energy and interaction of Efavirenz derivatives with HIV-1 reverse transcriptase

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Computer-aided molecular design of highly potent HIV-1 RT inhibitors: 3D QSAR and molecular docking studies of efavirenz derivatives

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Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: from structure to activity

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7 January 2021

Modelling enzyme reaction mechanisms, specificity and catalysis.

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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7 January 2021

Quantum study of mutational effect in binding of efavirenz to HIV-1 RT.

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7 January 2021

New challenges in quantum chemistry: Quests for accurate calculations for large molecular systems

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7 January 2021

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

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7 January 2021

Performance Evaluation of the Three-Layer ONIOM Method: Case Study for a Zwitterionic Peptide.

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7 January 2021

Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: quantum chemical calculations based on the ONIOM method

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7 January 2021

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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7 January 2021

Crystal structures of clinically relevant Lys103Asn/Tyr181Cys double mutant HIV-1 reverse transcriptase in complexes with ATP and non-nucleoside inhibitor HBY 097.

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7 January 2021

In search of a novel anti-HIV drug: multidisciplinary coordination in the discovery of 4-[[4-[[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2- pyrimidinyl]amino]benzonitrile (R278474, rilpivirine).

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7 January 2021

TMC125, a novel next-generation nonnucleoside reverse transcriptase inhibitor active against nonnucleoside reverse transcriptase inhibitor-resistant human immunodeficiency virus type 1.

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7 January 2021

Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 V

1 reference

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7 January 2021

Conformational study of the HIV-1 reverse transcriptase inhibitor 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT)

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https://api.crossref.org/works/10.1002%2FCMDC.200700181

7 January 2021

Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations

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https://api.crossref.org/works/10.1002%2FCMDC.200700181

7 January 2021

Identifiers

DOI

10.1002/CMDC.200700181

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24 December 2017

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24 December 2017