scholarly journals De novo design of immunoreactive conformation-specific HIV-1 epitopes based on Top7 scaffold

RSC Advances ◽  
2013 ◽  
Vol 3 (29) ◽  
pp. 11790 ◽  
Author(s):  
Isabelle F. T. Viana ◽  
Thereza A. Soares ◽  
Lucianna F. O. Lima ◽  
Ernesto T. A. Marques ◽  
Marco A. Krieger ◽  
...  
Keyword(s):  
De Novo ◽  
De Novo Design ◽  
Hiv 1

scholarly journals De Novo Design and Biophysical Characterization of an Affinity-Enhanced Protein Displaying the Structure of the Broadly Neutralizing HIV-1 2F5 Antibody Epitope

2016 ◽  
Vol 110 (3) ◽  
pp. 346a
Author(s):  
Isabelle Freire Tabosa Viana ◽  
Eduardo Nascimento ◽  
Jodi Craigo ◽  
Marco Krieger ◽  
Robbie Mailliard ◽  
...  
Keyword(s):  
De Novo ◽  
De Novo Design ◽  
Biophysical Characterization ◽  
Antibody Epitope ◽  
Hiv 1

scholarly journals De novo design of isopeptide bond-tethered triple-stranded coiled coils with exceptional resistance to unfolding and proteolysis: implication for developing antiviral therapeutics

2015 ◽  
Vol 6 (11) ◽  
pp. 6505-6509 ◽  
Author(s):  
Chao Wang ◽  
Wenqing Lai ◽  
Fei Yu ◽  
Tianhong Zhang ◽  
Lu Lu ◽  
...  
Keyword(s):  
De Novo ◽  
Coiled Coil ◽  
De Novo Design ◽  
Coiled Coils ◽  
Isopeptide Bond ◽  
Hiv 1

Isopeptide bridge-tethered ultra-stable coiled-coil trimers have been de novo designed as structure-directing auxiliaries to guide HIV-1 gp41 NHR-peptide trimerization.

De novo design and synthesis of HIV-1 integrase inhibitors

2004 ◽  
Vol 12 (9) ◽  
pp. 2317-2333 ◽  
Author(s):  
Mahindra T Makhija ◽  
Rajesh T Kasliwal ◽  
Vithal M Kulkarni ◽  
Nouri Neamati
Keyword(s):  
De Novo ◽  
De Novo Design ◽  
Integrase Inhibitors ◽  
Design And Synthesis ◽  
Hiv 1

scholarly journals Towards the de Novo Design of HIV-1 Protease Inhibitors Based on Natural Products

2021 ◽  
Author(s):  
Ana L. Chávez-Hernández ◽  
K. Eurídice Juárez-Mercado ◽  
Fernanda I. Saldívar-González ◽  
José L. Medina-Franco
Keyword(s):  
Natural Products ◽  
Natural Product ◽  
Protease Inhibitors ◽  
De Novo ◽  
Chemical Space ◽  
Public Health Problem ◽  
Building Blocks ◽  
De Novo Design ◽  
Viral Protease ◽  
Hiv 1

The acquired immunodeficiency syndrome (AIDS) caused by the human immunodeficiency virus (HIV) continues to be a public health problem. In 2020, 680,000 people died from HIV-related causes, and 1.5 million people were infected. Antiretrovirals are only a way to control HIV infection but not to cure AIDS. As such, effective treatment must be developed to control AIDS. Developing a drug is not an easy task, and there is an enormous amount of work and economic resources invested. For this reason, it is highly convenient to employ computer-aided drug design methods, which can help generate and identify novel molecules. Using the de novo design, new novel molecules can be developed using fragments as building blocks. In this work, we develop a virtual-focused compound library of HIV-1 viral protease inhibitors from natural product fragments. Natural products are characterized by a large diversity of functional groups, many sp3 atoms, and chiral centers. Pseudo-natural products are a combination of natural products fragments that keep the desired structural characteristics from different natural products. An interactive version of chemical space visualization of virtual compounds focused on HIV-1 viral protease inhibitors from natural product fragments is freely available at https://figshare.com/s/ceb58d58e8f5585ce67e.

De novo design of nonpeptidic HIV-1 protease inhibitors: Incorporation of structural water.

1994 ◽  
Vol 4 (10) ◽  
pp. 1247-1252 ◽  
Author(s):  
Ramnarayan S. Randad ◽  
Wenxi Pan ◽  
Sergei V. Gulnik ◽  
Stanley Burt ◽  
John W. Erickson
Keyword(s):  
Protease Inhibitors ◽  
De Novo ◽  
De Novo Design ◽  
Structural Water ◽  
Hiv 1

De novo design based identification of potential HIV-1 integrase inhibitors: A pharmacoinformatics study

2020 ◽  
Vol 88 ◽  
pp. 107319 ◽  
Author(s):  
Pooja Balasaheb Shinde ◽  
Shovonlal Bhowmick ◽  
Etidal Alfantoukh ◽  
Pritee Chunarkar Patil ◽  
Saikh Mohammad Wabaidur ◽  
...  
Keyword(s):  
De Novo ◽  
De Novo Design ◽  
Integrase Inhibitors ◽  
Hiv 1

scholarly journals Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products

Biomolecules ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1805
Author(s):  
Ana L. Chávez-Hernández ◽  
K. Eurídice Juárez-Mercado ◽  
Fernanda I. Saldívar-González ◽  
José L. Medina-Franco
Keyword(s):  
Natural Products ◽  
Natural Product ◽  
Protease Inhibitors ◽  
De Novo ◽  
Chemical Space ◽  
Public Health Problem ◽  
Building Blocks ◽  
De Novo Design ◽  
Viral Protease ◽  
Hiv 1

Acquired immunodeficiency syndrome (AIDS) caused by the human immunodeficiency virus (HIV) continues to be a public health problem. In 2020, 680,000 people died from HIV-related causes, and 1.5 million people were infected. Antiretrovirals are a way to control HIV infection but not to cure AIDS. As such, effective treatment must be developed to control AIDS. Developing a drug is not an easy task, and there is an enormous amount of work and economic resources invested. For this reason, it is highly convenient to employ computer-aided drug design methods, which can help generate and identify novel molecules. Using the de novo design, novel molecules can be developed using fragments as building blocks. In this work, we develop a virtual focused compound library of HIV-1 viral protease inhibitors from natural product fragments. Natural products are characterized by a large diversity of functional groups, many sp3 atoms, and chiral centers. Pseudo-natural products are a combination of natural products fragments that keep the desired structural characteristics from different natural products. An interactive version of chemical space visualization of virtual compounds focused on HIV-1 viral protease inhibitors from natural product fragments is freely available in the supplementary material.

De novo design and in-silico studies of novel bis-arylpiperazine derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase

2014 ◽  
Vol 1 (2) ◽  
pp. 22
Author(s):  
Ashok Yadav ◽  
Subhash Chander ◽  
Hiren Lathiya ◽  
Hardik Sharma ◽  
Kriti Goyal ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
In Silico ◽  
De Novo ◽  
De Novo Design ◽  
In Silico Studies ◽  
Nucleoside Inhibitors ◽  
Hiv 1
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