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Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV‑2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

ACS central science, 2021-03, Vol.7 (3), p.467-475

2021

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Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase

Bioorganic & medicinal chemistry letters, 2023-03, Vol.84 (C), p.129216-129216, Article 129216

2023

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Structural Basis of Membrane Invagination by F-BAR Domains

Cell, 2008-03, Vol.132 (5), p.807-817

2008

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Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase

European journal of medicinal chemistry, 2023-12, Vol.262 (C), p.115894-115894, Article 115894

2023

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Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV‑2 to Low-Nanomolar Antiviral Potency

ACS medicinal chemistry letters, 2021-08, Vol.12 (8), p.1325-1332

2021

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Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid

Proceedings of the National Academy of Sciences - PNAS, 2024-04, Vol.121 (17), p.e2320713121

2024

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

Journal of medicinal chemistry, 2011-12, Vol.54 (24), p.8582-8591

2011

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Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography

Proceedings of the National Academy of Sciences - PNAS, 2017-09, Vol.114 (36), p.9725-9730

2017

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

Journal of the American Chemical Society, 2013-11, Vol.135 (44), p.16705-16713

2013

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

Proceedings of the National Academy of Sciences - PNAS, 2018-01, Vol.115 (4), p.E802-E811

2018

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Exploring novel HIV‐1 reverse transcriptase inhibitors with drug‐resistant mutants: A double mutant surprise

Protein science, 2023-12, Vol.32 (12), p.e4814-n/a

2023

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Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants

Journal of medicinal chemistry, 2015-03, Vol.58 (6), p.2737-2745

2015

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Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility

Bioorganic & medicinal chemistry letters, 2013-09, Vol.23 (18), p.5213-5216

2013

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Structural investigation of 2‐naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site

Protein science, 2020-09, Vol.29 (9), p.1902-1910

2020

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

Journal of the American Chemical Society, 2011-10, Vol.133 (39), p.15686-15696

2011

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Covalent Inhibition of Wild-Type HIV‑1 Reverse Transcriptase Using a Fluorosulfate Warhead

ACS medicinal chemistry letters, 2021-02, Vol.12 (2), p.249-255

2021

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First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase–Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling

Biochemistry (Easton), 2013-10, Vol.52 (41), p.7305-7317

2013

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Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase

Frontiers in molecular biosciences, 2022-02, Vol.9, p.805187-805187

2022

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

Bioorganic & medicinal chemistry letters, 2015-11, Vol.25 (21), p.4824-4827

2015

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Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase

Bioorganic & medicinal chemistry letters, 2019-08, Vol.29 (16), p.2182-2188

2019

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Long‐acting and extended‐release implant and nanoformulations with a synergistic antiretroviral two‐drug combination controls HIV‐1 infection in a humanized mouse model

Bioengineering & translational medicine, 2022-01, Vol.7 (1), p.e10237-n/a

2022

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Reply to Pandey et al.: Understanding the efficacy of a potential antiretroviral drug candidate in humanized mouse model of HIV infection

Proceedings of the National Academy of Sciences - PNAS, 2018-08, Vol.115 (35), p.E8114-E8115

2018

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

ACS medicinal chemistry letters, 2016-12, Vol.7 (12), p.1156-1160

2016

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

Bioorganic & medicinal chemistry letters, 2013-09, Vol.23 (18), p.5209-5212

2013

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

Bioorganic & medicinal chemistry letters, 2013-02, Vol.23 (4), p.1110-1113

2013

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Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV‑2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase

Structural Basis of Membrane Invagination by F-BAR Domains

Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase

Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV‑2 to Low-Nanomolar Antiviral Potency

Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid

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

Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography

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

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

Exploring novel HIV‐1 reverse transcriptase inhibitors with drug‐resistant mutants: A double mutant surprise

Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants

Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility

Structural investigation of 2‐naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site

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

Covalent Inhibition of Wild-Type HIV‑1 Reverse Transcriptase Using a Fluorosulfate Warhead

First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase–Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling

Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase

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

Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase

Long‐acting and extended‐release implant and nanoformulations with a synergistic antiretroviral two‐drug combination controls HIV‐1 infection in a humanized mouse model

Reply to Pandey et al.: Understanding the efficacy of a potential antiretroviral drug candidate in humanized mouse model of HIV infection

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

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

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

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