Computational modeling of cyclotides as antimicrobial agents against Neisseria gonorrhoeae PorB porin protein: integration of docking, immune, and molecular dynamics simulations.

ABSTRACT:

Background

Neisseria gonorrhoeae is the bacterium responsible for gonorrhoea, one of the most common sexually transmitted infections (STIs) globally. In 2020, the World Health Organization (WHO) estimated 82.4 million new cases of Neisseria gonorrhoeae infections. Current treatments rely on antibiotics, but the emergence of multi drug resistance (MDR) strains poses a significant threat to public health. This research aims to use computational modeling of cyclotides as antimicrobial agents targeting the Neisseria gonorrhoeae PorB Porin protein to inhibit its pathogenicity.

Methodology

The PorB Porin protein was retrieved from the Protein Data Bank (PDB ID: 4AUI), cleaned, and visualized using Discovery Visual Studio. Physicochemical properties were predic

SUBMITTER: Hussain M 

PROVIDER: S-EPMC11628957 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature