Deployment of in-silico analysis to reveal the antibacterial profiles of Allium sativum against Aeromonas hydrophila.

The key challenges in aquaculture are the emergence of antimicrobial resistance in fish cultivation due to the frequent use of antibiotics. Over the past three decades, this led to a major threat in the persistence of multidrug-resistant bacteria. Aeromonas hydrophila is a Gram-negative bacterium, a common causative agent of motile bacterial septicemia in fisheries. Combining these two key factors of the presented narrative, the essential type II topoisomerase enzyme 'DNA gyrase' (encoded by the gyrA and gyrB genes) as a potential drug target in Aeromonas hydrophila was taken, retrieve its sequence from UniProtKB (Id-A0KKQ2), constructs the 3-D structure using SWISS-MODEL (in absence of the experimental structure), and performs an in-silico screening of selected drug-like compounds (25 antibacterial phytochemicals) most of which are bioactive compounds of A. sativum through molecular docking. Quercetin a derivative of A. sativum was observed as a more potent drug molecule than other studied molecules based on ligand binding energy as docking score -7.812, showed highly encouraging results, supported by a study using structural dynamics of the receptor-ligand complex for a duration of 100 ns by Molecular Dynamic Simulations and confirm binding stability with MM-GBSA calculations. This study also provides theoretical grounds for drug discovery against other pathogenic bacteria posing threats to the ecosystem. Switching to herbal products is the best way to combat the plurality of problems to avoid seen or unseen post-treatment side effects.