Antimicrobial and antiadhesive activities of secondary metabolites against Bacillus cereus adhesion on PLA 3D printing material: ADMET Tox in silico, molecular docking and molecular dynamic analysis

Abstract

Bioactive compounds are naturally occurring substances that have the ability to have physiological impacts on the human body. Due to their potential health advantages and their function in preventing and treating a variety of serious health risks, also this substances shown a high antibacterial and antibiofilm activities against bacteria that can affect health. Therefore, the purpose of the current investigation was to test different bioactive compounds (Thymol, Quercetin, Epicatechin gallate, Gallic acid, Coumarin, Caffeic acid, Tannic acid, Apigenin, Carvacrol, Carvone, Beta ionone and Eucalyptol), in order to see there effect against B. cereus. Additionally, the contact angle method was used to examine the influence of those substances on the physicochemical characteristics of PLA 3D printing material and there antiadhesive effect against bacteria studied. According to the antibacterial activities it should be noted that Carvacrol, Tannic acid and Epicatechin gallate were the most active against B. cereus bacteria. The measurements of the contact angle showed a substantial change in the physicochemical characteristics of 3D printing PLA, indicating an improvement in the electron donor character after treatment, and significantly changed the surface hydrophobicity following treatment from hydrophobe PLA to hydrophile PLA after treatement, we can also see that B. cereus can adhere to PLA before treatment but after treatment with bioactive compounds it has become unfavorable which means that our select compounds are indeed active. After the use of computational methods like ADMET analysis, molecular docking and dynamic analysis, it was practical to better understand the physicochemical and pharmacokinetic proprieties, drug-likeness, antibacterial antiadhesive properties of the studied phytocomponents.

Keywords

• Antimicrobial activity
• Antiadhesive activity
• Physicochemical characteristics
• Bioactive compounds
• Bacillus cereus
• PLA 3d printing material