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

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 inhibit

SUBMITTER: Chavez-Hernandez AL 

PROVIDER: S-EPMC8698858 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature