A Computational Study of Ciprofloxacin Metabolites and Some Natural Compounds Against Resistant Methicillin Staphylococcus Aureus (Mrsa)

Abstract

Objective: In this paper, a computational study, including molecular docking, was accomplished for ciprofloxacin metabolites and some natural compounds, then a practical study of that compounds alone and in combination was applied against resistant methicillin STAPHYLOCOCCUS AUREUS (MRSA) isolates. Methods: A docking software was used for molecular docking of the enzyme isomerase (3UWZ from protein data bank PDB) with ciprofloxacin (CIP) and its metabolites like sulfo-ciprofloxacin (Sulfo-CIP), oxo-ciprofloxacin, desethylene-ciprofloxacin, acetyl-ciprofloxacin, and natural compounds such as flavonoids (rutin, quercetin, hesperidin), phenols (thymol, gallic acid), phenolic acids (salicylic acid), terpenoids (menthol, eucalyptol) and coumarins (7-hydroxy coumarin). An antibacterial application for the highest binding energy of metabolites and natural compounds alone and in combination by using well diffusion method applied to ten of (MRSA) isolates. Results: Docking results revealed that rutin, CIP, and Sulfo-CIP were the highest binding energy values of-106.76,-104.64, and-102.23 K/cal, respectively. The diameter of the inhibition zone pointed to the antibacterial activity against MRSA isolates, and it showed a range from 16-18, 18-22, and 18-19 mm in order. But the inhibition zone diameter in the combination of rutin with Sulfo-CIP ranged from 28 to 35 mm. Conclusion: Metabolite Sulfo-CIP showed up high antibacterial activity close to CIP theoretically and in vitro; also, the relationship with natural compound rutin showed a synergistic effect.

MOLECULAR DOCKING OF THE KERUING's (DIPTEROCARPUS) GENUS, SECONDARY METABOLITES OF THE DIPTEROCARPACEAE FAMILY'S AS ANTI-INFLAMMATION AGAINST CYCLOOXYGENASE-2 (COX-2)

“…The method used by computational studies includes employing computer-aided software to carry out the protein-ligand simulations of drug molecules to a given target, which means molecular docking is widely used in drug discovery and drug design. It can be used to suppose the predominant binding models of a ligand with a protein of known three-dimensional structure, perform virtual screening on large libraries of compounds, rank the results according to their binding affinities, and propose structural hypotheses of how the ligands inhibit the target [10]. This method involves docking drug molecules with the receptors responsible for their activity [11].…”

The Potential of Indonesian Marine Natural Product With Dual Targeting Activity Through Sars-Cov-2 3clpro and Plpro: An in Silico Studies

“…This technique, known as molecular docking, is commonly used in drug discovery and design. It helps identify the best binding model for a ligand to a protein, screen an extensive library of compounds, rank them based on their binding affinity, and propose structural hypotheses about how the ligand inhibits the target [7].…”

A Comparison of Kinetic Studies of Kaolin Clay and Rice Husks for Ciprofloxacin Adsorption

“…This medicine is given orally, absorbed through the digestive system, and then distributed widely throughout the body. It can be discharged into water sources due to a lack of human metabolism or the effluents of pharmaceutical companies, especially in developing countries [4][5][6].…”