scholarly journals Role of Ligand Reorganization and Conformational Restraints on the Binding Free Energies of DAPY Non-Nucleoside Inhibitors to HIV Reverse Transcriptase

2012 ◽  
Vol 02 (01) ◽  
pp. 7-22 ◽  
Author(s):  
Emilio Gallicchio
Keyword(s):  
Reverse Transcriptase ◽  
Free Energies ◽  
Hiv Reverse Transcriptase ◽  
Nucleoside Inhibitors ◽  
Binding Free Energies

scholarly journals Uracil-Containing Heterodimers of a New Type: Synthesis and Study of Their Anti-Viral Properties

Molecules ◽  
2020 ◽  
Vol 25 (15) ◽  
pp. 3350
Author(s):  
Anna A. Maslova ◽  
Elena S. Matyugina ◽  
Robert Snoeck ◽  
Graciela Andrei ◽  
Sergey N. Kochetkov ◽  
...  
Keyword(s):  
Hiv Infection ◽  
Reverse Transcriptase ◽  
Viral Infections ◽  
Virus Infections ◽  
Healthy Individuals ◽  
Type Synthesis ◽  
Hiv Reverse Transcriptase ◽  
Reverse Transcriptase Inhibitors ◽  
New Type ◽  
Nucleoside Inhibitors

Widespread latent herpes viral infections within a population can lead to the development of co-infections in HIV-infected patients. These infections are not particularly dangerous for healthy individuals and often occur with minimal symptoms, but for those who are immunocompromised, these infections can accelerate the acute phase of HIV infection and AIDS. Thus, the idea of designing compounds that could combine activity against HIV and co-infections would seem promising. In that regard, eleven compounds were synthesized that represent conjugates of non-nucleoside HIV reverse transcriptase inhibitors and nucleoside inhibitors of the herpes family viruses with the hope that these novel heterodimers will result in dual activity against HIV and concomitant herpes virus infections.

scholarly journals S494 O-glycosylation site on the SARS-COV-2 RBD Affects the Virus Affinity to ACE2 and its Infectivity; A Molecular Dynamics Study

2020 ◽  
Author(s):  
Shadi Rahnama ◽  
Maryam Azimzadeh Irani ◽  
Mehriar Amininasab ◽  
Mohammad Reza Ejtehadi
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Glycosylation Site ◽  
Virus Infectivity ◽  
Free Energies ◽  
S Protein ◽  
Angiotensin Converting Enzyme 2 ◽  
Host Interaction ◽  
Binding Free Energies

AbstractSARS-COV-2 is a strain of Coronavirus family which caused the extensive pandemic of COVID-19, which is still going on. Several studies showed that the glycosylation of virus spike (S) protein and the Angiotensin-Converting Enzyme 2 (ACE2) receptor on the host cell is critical for the virus infectivity. Molecular Dynamics (MD) simulations were used to explore the role of a novel mutated O-glycosylation site (D494S) on the Receptor Binding Domain (RBD) of S protein. This site was suggested as a key mediator of virus-host interaction. We showed that the decoration of S494 with elongated O-glycans results in stabilized interactions on the direct RBD-ACE2 interface with more favorable binding free energies for longer oligosaccharides. Hence, this crucial factor must be taken into account for any further inhibitory approaches towards RBD-ACE2 interaction.

Discovery of triazolinone non-nucleoside inhibitors of HIV reverse transcriptase

2008 ◽  
Vol 18 (15) ◽  
pp. 4348-4351 ◽  
Author(s):  
Zachary K. Sweeney ◽  
Sahaja Acharya ◽  
Andrew Briggs ◽  
James P. Dunn ◽  
Todd R. Elworthy ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Hiv Reverse Transcriptase ◽  
Nucleoside Inhibitors

Tetrazole thioacetanilides: Potent non-nucleoside inhibitors of WT HIV reverse transcriptase and its K103N mutant

2006 ◽  
Vol 16 (10) ◽  
pp. 2748-2752 ◽  
Author(s):  
Ester Muraglia ◽  
Olaf D. Kinzel ◽  
Ralph Laufer ◽  
Michael D. Miller ◽  
Gregory Moyer ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Hiv Reverse Transcriptase ◽  
Nucleoside Inhibitors

Structure-activity evaluation of new uracil-based non-nucleoside inhibitors of HIV reverse transcriptase

MedChemComm ◽  
2013 ◽  
Vol 4 (11) ◽  
pp. 1443 ◽  
Author(s):  
Elena S. Matyugina ◽  
Vladimir T. Valuev-Elliston ◽  
Alexander N. Geisman ◽  
Mikhail S. Novikov ◽  
Alexander O. Chizhov ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Hiv Reverse Transcriptase ◽  
Activity Evaluation ◽  
Structure Activity ◽  
Nucleoside Inhibitors
Sign in / Sign up

Export Citation Format

Share Document