Challenges and approaches in the discovery of human immunodeficiency virus type-1 non-nucleoside reverse transcriptase inhibitors

Structural optimization of N 1 -aryl-benzimidazoles for the discovery of new non-nucleoside reverse transcriptase inhibitors active against wild-type and mutant HIV-1 strains

(2018) Anna Maria Monforte et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The discovery of novel diarylpyri(mi)dine derivatives with high level activity against a wide variety of HIV-1 strains as well as against HIV-2

(2018) Xueyi Lu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

First discovery of a potential carbonate prodrug of NNRTI drug candidate RDEA427 with submicromolar inhibitory activity against HIV-1 K103N/Y181C double mutant strain

(2018) Boshi Huang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The design, synthesis and structure-activity relationships associated with C28 amine-based betulinic acid derivatives as inhibitors of HIV-1 maturation

(2018) Yan Chen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Design, synthesis and biological evaluation of substituted (+)-SG-1 derivatives as novel anti-HIV agents

(2018) Xiaoyu Liu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis of pentacyclic iminosugars with constrained butterfly-like conformation and their HIV-RT inhibitory activity

(2018) Lianhai Yan et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of biphenyl-substituted diarylpyrimidines as non-nucleoside reverse transcriptase inhibitors with high potency against wild-type and mutant HIV-1

(2018) KaiJun Jin et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Targeting the entrance channel of NNIBP: Discovery of diarylnicotinamide 1,4-disubstituted 1,2,3-triazoles as novel HIV-1 NNRTIs with high potency against wild-type and E138K mutant virus

(2018) Ye Tian et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Emerging reverse transcriptase inhibitors for HIV-1 infection

(2018) Mohammad A. Rai et al.   EXPERT OPINION ON EMERGING DRUGS

Future of nonnucleoside reverse transcriptase inhibitors

(2018) Nicolas Sluis-Cremer   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Further Exploring Solvent-Exposed Tolerant Regions of Allosteric Binding Pocket for Novel HIV-1 NNRTIs Discovery

(2018) Dongwei Kang et al.   ACS Medicinal Chemistry Letters

Discovery of Novel Diarylpyrimidine Derivatives as Potent HIV-1 NNRTIs Targeting the “NNRTI Adjacent” Binding Site

(2018) Zhipeng Huo et al.   ACS Medicinal Chemistry Letters

Will NNRTIs be driving forward again?

(2018) Alexandra Calmy et al.   Lancet HIV

Discovery of uracil-bearing DAPYs derivatives as novel HIV-1 NNRTIs via crystallographic overlay-based molecular hybridization

(2017) Heng Zhang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Design, synthesis and anti-HIV evaluation of novel diarylpyridine derivatives as potent HIV-1 NNRTIs

(2017) Zhaoqiang Liu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Discovery of novel piperidine-substituted indolylarylsulfones as potent HIV NNRTIs via structure-guided scaffold morphing and fragment rearrangement

(2017) Xiao Li et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening

(2017) Spencer S. Ericksen et al.   Journal of Chemical Information and Modeling

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

(2017) Zoe Cournia et al.   Journal of Chemical Information and Modeling

Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry

(2017) Billy J. Williams-Noonan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection

(2017) Shalley N. Kudalkar et al.   MOLECULAR PHARMACOLOGY

From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection

(2017) Shalley N. Kudalkar et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Conformational Plasticity of the NNRTI-Binding Pocket in HIV-1 Reverse Transcriptase: A Fluorine Nuclear Magnetic Resonance Study

(2016) Naima G. Sharaf et al.   BIOCHEMISTRY

Systematic evaluation of methyl ester bioisosteres in the context of developing alkenyldiarylmethanes (ADAMs) as non-nucleoside reverse transcriptase inhibitors (NNRTIs) for anti-HIV-1 chemotherapy

(2016) Ayako Hoshi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach

(2016) Xueyi Lu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors

(2016) Birgit Viira et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Computer-aided discovery of anti-HIV agents

(2016) William L. Jorgensen   BIOORGANIC & MEDICINAL CHEMISTRY

Novel indole sulfides as potent HIV-1 NNRTIs

(2016) Siobhan Brigg et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis of tetracyclic iminosugars fused benzo[e][1,3]thiazin-4-one and their HIV-RT inhibitory activity

(2016) Zhuqing Yin et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery, characterization, and lead optimization of 7-azaindole non-nucleoside HIV-1 reverse transcriptase inhibitors

(2016) Richard A. Stanton et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Application of the Huisgen cycloaddition and ‘click’ reaction toward various 1,2,3-triazoles as HIV non-nucleoside reverse transcriptase inhibitors

(2016) Nicole Pribut et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A Triazinone Derivative Inhibits HIV-1 Replication by Interfering with Reverse Transcriptase Activity

(2016) Emiko Urano et al.   ChemMedChem

Application of Site-Specific Spin Labeling for NMR Detecting Inhibitor-Induced Conformational Change of HIV-1 Reverse Transcriptase

(2016) Supaporn Seetaha et al.   ChemMedChem

2,4,5-Trisubstituted thiazole derivatives as HIV-1 NNRTIs effective on both wild-type and mutant HIV-1 reverse transcriptase: Optimization of the substitution of positions 4 and 5

(2016) Zhongliang Xu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Design, synthesis and anti-HIV evaluation of novel diarylpyridine derivatives targeting the entrance channel of NNRTI binding pocket

(2016) Jiapei Yang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Novel (2,6-difluorophenyl)(2-(phenylamino)pyrimidin-4-yl)methanones with restricted conformation as potent non-nucleoside reverse transcriptase inhibitors against HIV-1

(2016) Petr Šimon et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structural optimization of pyridine-type DAPY derivatives to exploit the tolerant regions of the NNRTI binding pocket

(2016) Wenmin Chen et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Design, Synthesis, and Evaluation of Thiophene[3,2-d]pyrimidine Derivatives as HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors with Significantly Improved Drug Resistance Profiles

(2016) Dongwei Kang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Structure-Based Optimization of 2-Ureidothiophene-3-carboxylic Acids as Dual Bacterial RNA Polymerase and Viral Reverse Transcriptase Inhibitors

(2016) Walid A. M. Elgaher et al.   JOURNAL OF MEDICINAL CHEMISTRY

Development and in Vitro Evaluation of a Microbicide Gel Formulation for a Novel Non-Nucleoside Reverse Transcriptase Inhibitor Belonging to the N-Dihydroalkyloxybenzyloxopyrimidines (N-DABOs) Family

(2016) Cristina Tintori et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of the Aryl-phospho-indole IDX899, a Highly Potent Anti-HIV Non-nucleoside Reverse Transcriptase Inhibitor

(2016) Cyril Dousson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Novel HIV-1 Non-nucleoside Reverse Transcriptase Inhibitor Agents: Optimization of Diarylanilines with High Potency against Wild-Type and Rilpivirine-Resistant E138K Mutant Virus

(2016) Na Liu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power

(2016) Zhe Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents

(2016) Won-Gil Lee et al.   ACS Medicinal Chemistry Letters

Safety, Acceptability and Adherence of Dapivirine Vaginal Ring in a Microbicide Clinical Trial Conducted in Multiple Countries in Sub-Saharan Africa

(2016) Annalene Nel et al.   PLoS One

Synthesis and biological evaluation of pyridinone analogues as novel potent HIV-1 NNRTIs

(2015) Yuanyuan Cao et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Scaffold hopping: Exploration of acetanilide-containing uracil analogues as potential NNRTIs

(2015) Denis A. Babkov et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase

(2015) Won-Gil Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 3: Optimization of [1,2,4]triazolo[1,5-a]pyrimidine core via structure-based and physicochemical property-driven approaches

(2015) Boshi Huang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 4: Design, synthesis and biological evaluation of novel imidazo[1,2-a]pyrazines

(2015) Boshi Huang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Discovery of potent HIV-1 non-nucleoside reverse transcriptase inhibitors from arylthioacetanilide structural motif

(2015) Wenxin Li et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Pyrimidine sulfonylacetanilides with improved potency against key mutant viruses of HIV-1 by specific targeting of a highly conserved residue

(2015) Zheng-Yong Wan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Structure-enhanced methods in the development of non-nucleoside inhibitors targeting HIV reverse transcriptase variants

(2015) Kathleen M Frey   Future Microbiology

Anti-HIV Drug Discovery and Development: Current Innovations and Future Trends

(2015) Peng Zhan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors

(2015) Richard A. Stanton et al.   JOURNAL OF MOLECULAR MODELING

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

(2015) Lingle Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance

(2015) William T. Gray et al.   ACS Medicinal Chemistry Letters

Discovery of Novel Inhibitors of HIV-1 Reverse Transcriptase Through Virtual Screening of Experimental and Theoretical Ensembles

(2014) Anthony Ivetac et al.   Chemical Biology & Drug Design

Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 2: Discovery of novel [1,2,4]Triazolo[1,5-a]pyrimidines using a structure-guided core-refining approach

(2014) Liu Wang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Novel HIV-1 non-nucleoside reverse transcriptase inhibitors: a patent review (2011 – 2014)

(2014) Xiao Li et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context

(2014) Nadine Homeyer et al.   Journal of Chemical Theory and Computation

The Emerging Profile of Cross-Resistance among the Nonnucleoside HIV-1 Reverse Transcriptase Inhibitors

(2014) Nicolas Sluis-Cremer   Viruses-Basel

Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers

(2014) Won-Gil Lee et al.   ACS Medicinal Chemistry Letters

Synthesis and biological evaluation of pyridazine derivatives as novel HIV-1 NNRTIs

(2013) Dongyue Li et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Extension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubility

(2013) Mariela Bollini et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses

(2013) Bernard Côté et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase

(2013) Kathleen M. Frey et al.   Chemical Biology & Drug Design

Virtual Screening Strategies in Drug Discovery: A Critical Review

(2013) A. Lavecchia et al.   CURRENT MEDICINAL CHEMISTRY

Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group

(2013) Won-Gil Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

HIV-1 reverse transcriptase and antiviral drug resistance. Part 1

(2013) Kalyan Das et al.   Current Opinion in Virology

HIV-1 reverse transcriptase and antiviral drug resistance. Part 2

(2013) Kalyan Das et al.   Current Opinion in Virology

Design, synthesis, anti-HIV evaluation and molecular modeling of piperidine-linked amino-triazine derivatives as potent non-nucleoside reverse transcriptase inhibitors

(2012) Xuwang Chen et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery of 3,4-dihydropyrimidin-2(1H)-ones with inhibitory activity against HIV-1 replication

(2012) Junwon Kim et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of dimeric inhibitors by extension into the entrance channel of HIV-1 reverse transcriptase

(2012) Anil R. Ekkati et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency

(2012) Mariela Bollini et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and biological evaluation of phosphonate analogues of nevirapine

(2012) Jay Parrish et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Recent Advances in DAPYs and Related Analogues as HIV-1 NNRTIs

(2012) Xuwang Chen et al.   CURRENT MEDICINAL CHEMISTRY

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach

(2012) Simona Distinto et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design

(2012) Kathleen M. Frey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV-1 Reverse Transcriptase

(2012) David W. Wright et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Discovery of Phenylaminopyridine Derivatives as Novel HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors

(2012) Junwon Kim et al.   ACS Medicinal Chemistry Letters

Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase

(2011) Alfonso T. García-Sosa et al.   Journal of Chemical Information and Modeling

Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents

(2011) Mariela Bollini et al.   JOURNAL OF MEDICINAL CHEMISTRY

Efficient Discovery of Potent Anti-HIV Agents Targeting the Tyr181Cys Variant of HIV Reverse Transcriptase

(2011) William L. Jorgensen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phase 2a Randomized Controlled Trial of Short-Term Activity, Safety, and Pharmacokinetics of a Novel Nonnucleoside Reverse Transcriptase Inhibitor, RDEA806, in HIV-1-Positive, Antiretroviral-Naive Subjects

(2010) G. Moyle et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives

(2010) Cheryl S. Leung et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

(2010) Tingjun Hou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design

(2010) Eric B. Lansdon et al.   JOURNAL OF MEDICINAL CHEMISTRY

Efficient Drug Lead Discovery and Optimization

(2009) William L. Jorgensen   ACCOUNTS OF CHEMICAL RESEARCH

Nonnucleoside Reverse Transcriptase Inhibitor Resistance and the Role of the Second-Generation Agents

(2009) Jessica Adams et al.   ANNALS OF PHARMACOTHERAPY

Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures

(2009) Sara E. Nichols et al.   Journal of Chemical Information and Modeling

Crystallographic Study of a Novel Subnanomolar Inhibitor Provides Insight on the Binding Interactions of Alkenyldiarylmethanes with Human Immunodeficiency Virus-1 Reverse Transcriptase

(2009) Matthew D. Cullen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conformational Landscape of the Human Immunodeficiency Virus Type 1 Reverse Transcriptase Non-Nucleoside Inhibitor Binding Pocket: Lessons for Inhibitor Design from a Cluster Analysis of Many Crystal Structures

(2009) Kristina A. Paris et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimal assignment methods for ligand-based virtual screening

(2009) Andreas Jahn et al.   Journal of Cheminformatics

Optimization of Azoles as Anti-Human Immunodeficiency Virus Agents Guided by Free-Energy Calculations

(2008) Jacob G. Zeevaart et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanisms of inhibition of HIV replication by non-nucleoside reverse transcriptase inhibitors

(2008) Nicolas Sluis-Cremer et al.   VIRUS RESEARCH