In Silico-Based Discovery of Natural Anthraquinones with Potential against Multidrug-Resistant E. coli.

ABSTRACT: E. coli is a Gram-negative bacterium that causes different human infections. Additionally, it resists common antibiotics due to its outer protective membrane. Natural products have been proven to be efficient antibiotics. However, plant natural products are far less explored in this regard. Accordingly, over 16,000 structures covering almost all African medicinal plants in AfroDb in a structural-based virtual screening were used to find efficient anti-E. coli candidates. These drug-like structures were docked into the active sites of two important molecular targets (i.e., E. coli's Ddl-B and Gyr-B). The top-scoring hits (i.e., got docking scores < -10 kcal/mol) produced in the initial virtual screening (0.15% of the database structures for Ddl-B and 0.17% of the databa

SUBMITTER: Alhadrami HA 

PROVIDER: S-EPMC8778091 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature