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Chávez-Hernández AL, Juárez-Mercado KE, Saldívar-González FI, et al. Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. Biomolecules. 2021;11(12)doi: 10.3390/biom11121805.
Chávez-Hernández, A. L., Juárez-Mercado, K. E., Saldívar-González, F. I., & Medina-Franco, J. L. (2021). Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. Biomolecules, 11(12), . https://doi.org/10.3390/biom11121805
Chávez-Hernández, Ana L, et al. "Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products." Biomolecules vol. 11,12 (2021). doi: https://doi.org/10.3390/biom11121805
Chávez-Hernández AL, Juárez-Mercado KE, Saldívar-González FI, Medina-Franco JL. Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. Biomolecules. 2021 Dec 01;11(12). doi: 10.3390/biom11121805. PMID: 34944448.
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Biomolecules. 2021 Dec 01;11(12). doi: 10.3390/biom11121805.

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

Biomolecules

Ana L Chávez-Hernández, K Eurídice Juárez-Mercado, Fernanda I Saldívar-González, José L Medina-Franco

Affiliations

  1. DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.

PMID: 34944448 DOI: 10.3390/biom11121805

Abstract

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 sp

Keywords: HIV-1 inhibitors; artificial intelligence; de novo design; fragment-based drug discovery; pseudo natural products

Publication Types

Grant support