Chávez-Hernández, A.L.; Juárez-Mercado, K.E.; Saldívar-González, F.I.; Medina-Franco, J.L. Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. Biomolecules2021, 11, 1805.
Chávez-Hernández, A.L.; Juárez-Mercado, K.E.; Saldívar-González, F.I.; Medina-Franco, J.L. Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. Biomolecules 2021, 11, 1805.
Chávez-Hernández, A.L.; Juárez-Mercado, K.E.; Saldívar-González, F.I.; Medina-Franco, J.L. Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. Biomolecules2021, 11, 1805.
Chávez-Hernández, A.L.; Juárez-Mercado, K.E.; Saldívar-González, F.I.; Medina-Franco, J.L. Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products. Biomolecules 2021, 11, 1805.
Abstract
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.
Keywords
artificial intelligence; de novo design; fragment-based drug discovery; HIV-1 inhibitors; pseudo natural products
Subject
Chemistry and Materials Science, Medicinal Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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