4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease

Journal of Medicinal Chemistry
2022.0

Abstract

Human cytomegalovirus (HCMV) terminase complex entails a metal-dependent endonuclease at the C-terminus of pUL89 (pUL89-C). We report herein the design, synthesis, and characterization of dihydroxypyrimidine (DHP) acid (<b>14</b>), methyl ester (<b>13</b>), and amide (<b>15</b>) subtypes as inhibitors of HCMV pUL89-C. All analogs synthesized were tested in an endonuclease assay and a thermal shift assay (TSA) and subjected to molecular docking to predict binding affinity. Although analogs inhibiting pUL89-C in the sub-μM range were identified from all three subtypes, acids (<b>14</b>) showed better overall potency, substantially larger thermal shift, and considerably better docking scores than esters (<b>13</b>) and amides (<b>15</b>). In the cell-based antiviral assay, six analogs inhibited HCMV with moderate activities (EC<sub>50</sub> = 14.4-22.8 μM). The acid subtype (<b>14</b>) showed good <i>in vitro</i> ADME properties, except for poor permeability. Overall, our data support the DHP acid subtype (<b>14</b>) as a valuable scaffold for developing antivirals targeting HCMV pUL89-C.

Knowledge Graph

Similar Paper

4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease
Journal of Medicinal Chemistry 2022.0
Metal binding 6-arylthio-3-hydroxypyrimidine-2,4-diones inhibited human cytomegalovirus by targeting the pUL89 endonuclease of the terminase complex
European Journal of Medicinal Chemistry 2021.0
4-Oxo-4,7-dihydrothieno[2,3-b]pyridines as Non-Nucleoside Inhibitors of Human Cytomegalovirus and Related Herpesvirus Polymerases
Journal of Medicinal Chemistry 2005.0
The design and development of 2-aryl-2-hydroxy ethylamine substituted 1H,7H-pyrido[1,2,3-de]quinoxaline-6-carboxamides as inhibitors of human cytomegalovirus polymerase
Bioorganic &amp; Medicinal Chemistry Letters 2010.0
7-Oxo-4,7-dihydrothieno[3,2-b]pyridine-6-carboxamides: Synthesis and biological activity of a new class of highly potent inhibitors of human cytomegalovirus DNA polymerase
Bioorganic &amp; Medicinal Chemistry Letters 2007.0
Discovery of a novel series of inhibitors of human cytomegalovirus primase
Bioorganic &amp; Medicinal Chemistry Letters 2006.0
Naphthalene carboxamides as inhibitors of human cytomegalovirus DNA polymerase
Bioorganic &amp; Medicinal Chemistry Letters 2000.0
Stereoselective Phosphorylation of Cyclopropavir by pUL97 and Competitive Inhibition by Maribavir
Antimicrobial Agents and Chemotherapy 2010.0
Establishment of a Cell-Based Assay for Screening of Compounds Inhibiting Very Early Events in the Cytomegalovirus Replication Cycle and Characterization of a Compound Identified Using the Assay
Antimicrobial Agents and Chemotherapy 2008.0
Discovery of a New Family of Inhibitors of Human Cytomegalovirus (HCMV) Based upon Lipophilic Alkyl Furano Pyrimidine Dideoxy Nucleosides:  Action via a Novel Non-Nucleosidic Mechanism
Journal of Medicinal Chemistry 2004.0