Discovery of novel diarylpyrimidines as potent HIV NNRTIs via a structure-guided core-refining approach
Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower t...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Li, Xiao [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2014transfer abstract |
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| Umfang: |
10 |
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| Übergeordnetes Werk: |
Enthalten in: Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles - Jose, Ajay ELSEVIER, 2018, Amsterdam [u.a.] |
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| Übergeordnetes Werk: |
volume:80 ; year:2014 ; day:10 ; month:06 ; pages:112-121 ; extent:10 |
| Links: |
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| DOI / URN: |
10.1016/j.ejmech.2014.04.036 |
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| 520 | |a Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. | ||
| 520 | |a Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. | ||
| 650 | 7 | |a HIV-1 |2 Elsevier | |
| 650 | 7 | |a HIV-2 |2 Elsevier | |
| 650 | 7 | |a Molecular modeling |2 Elsevier | |
| 650 | 7 | |a DAPY |2 Elsevier | |
| 650 | 7 | |a Structure–activity relationships |2 Elsevier | |
| 650 | 7 | |a Anti-HIV activities |2 Elsevier | |
| 700 | 1 | |a Chen, Wenmin |4 oth | |
| 700 | 1 | |a Tian, Ye |4 oth | |
| 700 | 1 | |a Liu, Huiqing |4 oth | |
| 700 | 1 | |a Zhan, Peng |4 oth | |
| 700 | 1 | |a De Clercq, Erik |4 oth | |
| 700 | 1 | |a Pannecouque, Christophe |4 oth | |
| 700 | 1 | |a Balzarini, Jan |4 oth | |
| 700 | 1 | |a Liu, Xinyong |4 oth | |
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10.1016/j.ejmech.2014.04.036 doi GBVA2014007000029.pica (DE-627)ELV012205028 (ELSEVIER)S0223-5234(14)00357-2 DE-627 ger DE-627 rakwb eng 610 610 DE-600 570 540 VZ BIODIV DE-30 fid 42.00 bkl Li, Xiao verfasserin aut Discovery of novel diarylpyrimidines as potent HIV NNRTIs via a structure-guided core-refining approach 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. HIV-1 Elsevier HIV-2 Elsevier Molecular modeling Elsevier DAPY Elsevier Structure–activity relationships Elsevier Anti-HIV activities Elsevier Chen, Wenmin oth Tian, Ye oth Liu, Huiqing oth Zhan, Peng oth De Clercq, Erik oth Pannecouque, Christophe oth Balzarini, Jan oth Liu, Xinyong oth Enthalten in Elsevier Science Jose, Ajay ELSEVIER Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles 2018 Amsterdam [u.a.] (DE-627)ELV000457477 volume:80 year:2014 day:10 month:06 pages:112-121 extent:10 https://doi.org/10.1016/j.ejmech.2014.04.036 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA 42.00 Biologie: Allgemeines VZ AR 80 2014 10 0610 112-121 10 045F 610 |
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10.1016/j.ejmech.2014.04.036 doi GBVA2014007000029.pica (DE-627)ELV012205028 (ELSEVIER)S0223-5234(14)00357-2 DE-627 ger DE-627 rakwb eng 610 610 DE-600 570 540 VZ BIODIV DE-30 fid 42.00 bkl Li, Xiao verfasserin aut Discovery of novel diarylpyrimidines as potent HIV NNRTIs via a structure-guided core-refining approach 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. HIV-1 Elsevier HIV-2 Elsevier Molecular modeling Elsevier DAPY Elsevier Structure–activity relationships Elsevier Anti-HIV activities Elsevier Chen, Wenmin oth Tian, Ye oth Liu, Huiqing oth Zhan, Peng oth De Clercq, Erik oth Pannecouque, Christophe oth Balzarini, Jan oth Liu, Xinyong oth Enthalten in Elsevier Science Jose, Ajay ELSEVIER Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles 2018 Amsterdam [u.a.] (DE-627)ELV000457477 volume:80 year:2014 day:10 month:06 pages:112-121 extent:10 https://doi.org/10.1016/j.ejmech.2014.04.036 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA 42.00 Biologie: Allgemeines VZ AR 80 2014 10 0610 112-121 10 045F 610 |
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10.1016/j.ejmech.2014.04.036 doi GBVA2014007000029.pica (DE-627)ELV012205028 (ELSEVIER)S0223-5234(14)00357-2 DE-627 ger DE-627 rakwb eng 610 610 DE-600 570 540 VZ BIODIV DE-30 fid 42.00 bkl Li, Xiao verfasserin aut Discovery of novel diarylpyrimidines as potent HIV NNRTIs via a structure-guided core-refining approach 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. HIV-1 Elsevier HIV-2 Elsevier Molecular modeling Elsevier DAPY Elsevier Structure–activity relationships Elsevier Anti-HIV activities Elsevier Chen, Wenmin oth Tian, Ye oth Liu, Huiqing oth Zhan, Peng oth De Clercq, Erik oth Pannecouque, Christophe oth Balzarini, Jan oth Liu, Xinyong oth Enthalten in Elsevier Science Jose, Ajay ELSEVIER Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles 2018 Amsterdam [u.a.] (DE-627)ELV000457477 volume:80 year:2014 day:10 month:06 pages:112-121 extent:10 https://doi.org/10.1016/j.ejmech.2014.04.036 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA 42.00 Biologie: Allgemeines VZ AR 80 2014 10 0610 112-121 10 045F 610 |
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10.1016/j.ejmech.2014.04.036 doi GBVA2014007000029.pica (DE-627)ELV012205028 (ELSEVIER)S0223-5234(14)00357-2 DE-627 ger DE-627 rakwb eng 610 610 DE-600 570 540 VZ BIODIV DE-30 fid 42.00 bkl Li, Xiao verfasserin aut Discovery of novel diarylpyrimidines as potent HIV NNRTIs via a structure-guided core-refining approach 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. HIV-1 Elsevier HIV-2 Elsevier Molecular modeling Elsevier DAPY Elsevier Structure–activity relationships Elsevier Anti-HIV activities Elsevier Chen, Wenmin oth Tian, Ye oth Liu, Huiqing oth Zhan, Peng oth De Clercq, Erik oth Pannecouque, Christophe oth Balzarini, Jan oth Liu, Xinyong oth Enthalten in Elsevier Science Jose, Ajay ELSEVIER Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles 2018 Amsterdam [u.a.] (DE-627)ELV000457477 volume:80 year:2014 day:10 month:06 pages:112-121 extent:10 https://doi.org/10.1016/j.ejmech.2014.04.036 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA 42.00 Biologie: Allgemeines VZ AR 80 2014 10 0610 112-121 10 045F 610 |
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10.1016/j.ejmech.2014.04.036 doi GBVA2014007000029.pica (DE-627)ELV012205028 (ELSEVIER)S0223-5234(14)00357-2 DE-627 ger DE-627 rakwb eng 610 610 DE-600 570 540 VZ BIODIV DE-30 fid 42.00 bkl Li, Xiao verfasserin aut Discovery of novel diarylpyrimidines as potent HIV NNRTIs via a structure-guided core-refining approach 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. HIV-1 Elsevier HIV-2 Elsevier Molecular modeling Elsevier DAPY Elsevier Structure–activity relationships Elsevier Anti-HIV activities Elsevier Chen, Wenmin oth Tian, Ye oth Liu, Huiqing oth Zhan, Peng oth De Clercq, Erik oth Pannecouque, Christophe oth Balzarini, Jan oth Liu, Xinyong oth Enthalten in Elsevier Science Jose, Ajay ELSEVIER Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles 2018 Amsterdam [u.a.] (DE-627)ELV000457477 volume:80 year:2014 day:10 month:06 pages:112-121 extent:10 https://doi.org/10.1016/j.ejmech.2014.04.036 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U FID-BIODIV SSG-OLC-PHA 42.00 Biologie: Allgemeines VZ AR 80 2014 10 0610 112-121 10 045F 610 |
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Enthalten in Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles Amsterdam [u.a.] volume:80 year:2014 day:10 month:06 pages:112-121 extent:10 |
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Enthalten in Electrochemical synthesis, photodegradation and antibacterial properties of PEG capped zinc oxide nanoparticles Amsterdam [u.a.] volume:80 year:2014 day:10 month:06 pages:112-121 extent:10 |
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Discovery of novel diarylpyrimidines as potent HIV NNRTIs via a structure-guided core-refining approach |
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Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. |
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Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. |
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Guided by crystal structures of HIV-1 RT/DAPY complex and molecular modeling studies, a series of novel DAPY derivatives were rationally designed, synthesized and evaluated for their anti-HIV activities. Among them, 16 compounds significantly inhibited HIV-1 IIIB replication with EC50 values lower than 66 nM. Particularly, compound 7a was the most potent inhibitor against HIV-1 wild-type and double RT mutant HIV-1 strain K103N/Y181C, with an EC50 value of 2.5 nM (SI = 13,740) and 0.33 μM (SI = 107), respectively. Unexpectedly, compound 8c was found to show moderate anti-HIV-2 potency (EC50 = 5.57 μM). Preliminary structure–activity relationships (SARs) and molecular modeling of these new analogues were also discussed in detail. |
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