2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 NNRTIs: Rational Design, Synthesis, Activity Evaluation, and Crystallographic Studies

Avoiding Drug Resistance in HIV Reverse Transcriptase

(2021) Maria E. Cilento et al.   CHEMICAL REVIEWS

Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel

(2020) Dongwei Kang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Bioisosterism Yields HIV-1 NNRTIs with Improved Drug-Resistance Profiles and Favorable Pharmacokinetic Properties

(2020) Dongwei Kang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure–Activity Relationship Exploration of NNIBP Tolerant Region I Leads to Potent HIV-1 NNRTIs

(2020) Dongwei Kang et al.   ACS Infectious Diseases

Identification of Dihydrofuro[3,4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties

(2019) Dongwei Kang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles

(2019) Boshi Huang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Water Networks Can Determine the Affinity of Ligand Binding to Proteins

(2019) John F. Darby et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploring the hydrophobic channel of NNIBP leads to the discovery of novel piperidine-substituted thiophene[3,2-d]pyrimidine derivatives as potent HIV-1 NNRTIs

(2019) Dongwei Kang et al.   Acta Pharmaceutica Sinica B

Development of non-nucleoside reverse transcriptase inhibitors (NNRTIs): Our past twenty years

(2019) Chunlin Zhuang et al.   Acta Pharmaceutica Sinica B

Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks

(2018) Axel Rudling et al.   Journal of Chemical Information and Modeling

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

Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

(2018) Johannes Schiebel et al.   Nature Communications

Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors

(2018) Yang Yang et al.   eLife

The Journey of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) from Lab to Clinic

(2018) Vigneshwaran Namasivayam et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2018) Leandro Battini et al.   MEDICINAL RESEARCH REVIEWS

Novel fused pyrimidine and isoquinoline derivatives as potent HIV-1 NNRTIs: a patent evaluation of WO2016105532A1, WO2016105534A1 and WO2016105564A1

(2017) Dongwei Kang et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Structure-Based Optimization of Thiophene[3,2-d]pyrimidine Derivatives as Potent HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors with Improved Potency against Resistance-Associated Variants

(2017) Dongwei Kang et al.   JOURNAL OF MEDICINAL CHEMISTRY

HIV Drug Resistance — An Emerging Threat to Epidemic Control

(2017) Chris Beyrer et al.   NEW ENGLAND JOURNAL OF MEDICINE

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

Thermodynamics of HIV-1 Reverse Transcriptase in Action Elucidates the Mechanism of Action of Non-Nucleoside Inhibitors

(2013) Guillaume Bec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase

(2013) Daniel G. Kuroda et al.   Nature Chemistry

Improvement in Aqueous Solubility in Small Molecule Drug Discovery Programs by Disruption of Molecular Planarity and Symmetry

(2011) Minoru Ishikawa et al.   JOURNAL OF MEDICINAL CHEMISTRY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Structure and Function of HIV-1 Reverse Transcriptase: Molecular Mechanisms of Polymerization and Inhibition

(2008) Stefan G. Sarafianos et al.   JOURNAL OF MOLECULAR BIOLOGY

Crystal engineering of HIV-1 reverse transcriptase for structure-based drug design

(2008) Joseph D. Bauman et al.   NUCLEIC ACIDS RESEARCH

High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations

(2008) K. Das et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA