Benzoquinoline Chemical Space: A Helpful Approach in Antibacterial and Anticancer Drug Design.

ABSTRACT: Benzoquinolines are used in many drug design projects as starting molecules subject to derivatization. This computational study aims to characterize e benzoquinone drug space to ease future drug design processes based on these molecules. The drug space is composed of all benzoquinones, which are active on topoisomerase II and ATP synthase. Topological, chemical, and bioactivity spaces are explored using computational methodologies based on virtual screening and scaffold hopping and molecular docking, respectively. Topological space is a geometrical space in which the elements composing it can be defined as a set of neighbors (which satisfy a particular axiom). In such space, a chemical space can be defined as the property space spanned by all possible molecules and chemical compounds adher

SUBMITTER: Lungu CN 

PROVIDER: S-EPMC9921191 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature