In-silico investigation of a novel inhibitors against the antibiotic-resistant Neisseria gonorrhoeae bacteria

Abstract

Antibiotics are drugs that are used to treat or prevent bacterial infections. They work by either killing or stopping bacteria from spreading. Nevertheless, it appeared in the last decade, Antibiotic-resistant bacteria are bacteria resistant to antibiotics and cannot be controlled or killed by them. In the presence of an antibiotic, they can live and even reproduce. The Neisseria gonorrhoeae bacteria is appearing to be a multidrug-resistant pathogen. Many factors contribute to antibiotic resistance, including unfettered access to antimicrobials, incorrect drug selection, misuse, and low-quality antibiotics. Here, we investigated in-silico docking screening and analysis for ten natural marine fungus extracted compounds. The resulted data were examined for the best binding affinity, toxicity, and chemical interactions. The most superior compound was elipyrone A with six hydrogen bonds, -8.5 of binding affinity, and preferable results in the SWISS-ADME examination. It is well known that "Declining corporate investment and a lack of innovation in the development of new antibiotics are weakening efforts to battle drug-resistant illnesses," according to the World Health Organization (WHO). So, we extended our effort to predict a new natural compound to overcome the resistance of this bacteria.

Keywords: Antibiotics; In-silico docking; Neisseria gonorrhoeae; Resistant bacteria.

Fig. 1

The 6hzj domain with the two identical chains A and B (Bellini et al., 2019).

Fig. 2

The chemical structure of the compound (Diallo et al., 2021).

Fig. 3

the molecular interaction results from the docked 6hzj-talaromyolide_A complex, investigated the interaction surface (A), hydrophobicity (B), SAS (C), and the 2D chemical interactions (D).

Fig. 4

the molecular interaction results from the docked 6hzj- elipyrone_A complex, investigated the interaction surface (A), hydrophobicity (B), SAS (C), and the 2D chemical interactions (D).

Fig. 5

the molecular interaction results from the docked 6hzj- kumemicinone_D complex, investigated the interaction surface (A), hydrophobicity (B), SAS (C), and the 2D chemical interactions (D).

Fig. 6

the molecular interaction results from the docked 6hzj- elipyrone_B complex, investigated the interaction surface (A), hydrophobicity (B), SAS (C), and the 2D chemical interactions (D).

Fig. 7

the molecular interaction results from the docked 6hzj- thalysiaketide_A complex, investigated the interaction surface (A), hydrophobicity (B), SAS (C), and the 2D chemical interactions (D).