Competitive Inhibition of Human Poly(A)-Specific Ribonuclease (PARN) by Synthetic Fluoro-Pyranosyl Nucleosides. Balatsos, Dimitrios Vlachakis, Panagiotis Maragozidis, Stella Manta, Dimitrios Anastasakis, Athanasios Kyritsis, Metaxia Vlassi, Dimitri Komiotis and Constantinos Stathopoulos. 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.
Felts, Kalyan Das, Eddy Arnold and Ronald M. The Journal of Physical Chemistry B 2010, 114 Synthesis of a Novel Hydrazone Derivative and Biophysical Studies of Its Interactions with Bovine Serum Albumin by Spectroscopic, Electrochemical, and Molecular Docking Methods. Fang-Fang Tian, Feng-Lei Jiang, Xiao-Le Han, Chen Xiang, Yu-Shu Ge, Jia-Han Li, Yue Zhang, Ran Li, Xin-Liang Ding, and Yi Liu.Synthesis, Activity, and Structural Analysis of Novel α-Hydroxytropolone Inhibitors of Human Immunodeficiency Virus Reverse Transcriptase-Associated Ribonuclease H. Himmel, Jian-Kang Jiang, Krzysztof Wojtak, Joseph D. Journal of Chemical Information and Modeling 2011, 51 Identification of Alternative Binding Sites for Inhibitors of HIV-1 Ribonuclease H Through Comparative Analysis of Virtual Enrichment Studies. First-In-Class Small Molecule Inhibitors of the Single-Strand DNA Cytosine Deaminase APOBEC3G. Krogan, Mohan Somasundaran, Akbar Ali, Celia A. Journal of Chemical Information and Modeling 2013, 53 Unconventional Plasticity of HIV-1 Reverse Transcriptase: How Inhibitors Could Open a Connection “Gate” between Allosteric and Catalytic Sites. Luca Bellucci, Lucilla Angeli, Andrea Tafi, Marco Radi, and Maurizio Botta.Design, Synthesis, Biochemical, and Antiviral Evaluations of C6 Benzyl and C6 Biarylmethyl Substituted 2-Hydroxylisoquinoline-1,3-diones: Dual Inhibition against HIV Reverse Transcriptase-Associated RNase H and Polymerase with Antiviral Activities. Vernekar, Zheng Liu, Eva Nagy, Lena Miller, Karen A.
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Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase. Double-Winged 3-Hydroxypyrimidine-2,4-diones: Potent and Selective Inhibition against HIV-1 RNase H with Significant Antiviral Activity. Cutting into the Substrate Dominance: Pharmacophore and Structure-Based Approaches toward Inhibiting Human Immunodeficiency Virus Reverse Transcriptase-Associated Ribonuclease H. HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites. Ruiz, Francesca Curreli, Kevin Gruber, Alyssa Pilch, Kalyan Das, Asim K. Journal of Chemical Information and Modeling 2022, 62 Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. Huiyan Lu, Yuji Komukai, Koto Usami, Yan Guo, Xinyue Qiao, Michiyoshi Nukaga, Tyuji Hoshino.This article is cited by 110 publications. These compounds inhibit both the polymerase and RNH activities of RT. On the basis of this structure, we designed substituted DHBNH derivatives that interact with the NNRTI-binding pocket. DHBNH interacts with conserved residues (Asp186, Trp229) and has substantial interactions with the backbones of several less well-conserved residues. When DHBNH binds, both Tyr181 and Tyr188 remain in the conformations seen in unliganded HIV-1 RT. Although primarily an RNHI, DHBNH binds >50 Å away from the RNH active site, at a novel site near both the polymerase active site and the non-nucleoside RT inhibitor (NNRTI) binding pocket. While DHBNH has little effect on most aspects of RT-catalyzed DNA synthesis, at relatively high concentrations it does inhibit the initiation of RNA-primed DNA synthesis. DHBNH is effective against a variety of drug-resistant HIV-1 RT mutants. We have determined the 3.15 Å resolution crystal structure of HIV-1 reverse transcriptase (RT) complexed with dihydroxy benzoyl naphthyl hydrazone (DHBNH), an HIV-1 RT RNase H (RNH) inhibitor (RNHI). The rapid emergence of drug-resistant variants of human immunodeficiency virus, type 1 (HIV-1), has limited the efficacy of anti-acquired immune deficiency syndrome (AIDS) treatments, and new lead compounds that target novel binding sites are needed.
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