Nanoparticle Fullerene (C60) demonstrated stable binding with antibacterial potential towards probable targets of drug resistantSalmonella typhi– a computational perspective andin vitroinvestigation

Abstract

Salmonella typhi, a Gram negative bacterium, has become multidrug resistant (MDR) to wide classes of antibacterials which necessitate an alarming precaution. This study focuses on the binding potential and therapeutic insight of Nano-Fullerene C60 towards virulent targets of Salmonella typhi by computational prediction and preliminary in vitro assays. The clinical isolates of Salmonella typhi were collected and antibiotic susceptibility profiles were assessed. The drug targets of pathogen were selected by rigorous literature survey and gene network analysis by various metabolic network resources. Based on this study, 20 targets were screened and the 3D structures of few drug targets were retrieved from PDB and others were computationally predicted. The structures of nanoleads such as Fullerene C60, ZnO and CuO were retrieved from drug databases. The binding potential of these nanoleads towards all selected targets were predicted by molecular docking. The best docked conformations were screened and concept was investigated by preliminary bioassays. This study revealed that most of the isolates of Salmonella typhi were found to be MDR (p < .05). The theoretical models of selected drug targets showed high stereochemical validity. The molecular docking studies suggested that Fullerene C60 showed better binding affinity towards the drug targets when compared to ZnO and CuO. The preliminary in vitro assays suggested that 100 μg/L Fullerene C60 posses significant inhibitory activities and absence of drug resistance to this nanoparticle. This study suggests that Fullerene C60 can be scaled up as probable lead molecules against the major drug targets of MDR Salmonella typhi.

Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds

“…This study disclosed that C60 can form a stable interaction with receptors of ssrB, slrP, and PhoQ with values of −12.9, −12.8, and −12.2 kcal/mol, respectively. For the interaction of C60 with ssrB, the interacting amino acids were Gly 116, Arg 186, Pro 238, Pro 278, and Pro 281 [45]. The antimicrobial activities of CNTs and fullerene have been reported in several studies [46,47].…”

Novel Biocompatible with Animal Cells Composite Material Based on Organosilicon Polymers and Fullerenes with Light-Induced Bacteriostatic Properties

“…It is known that fullerenes have high bacteriostatic properties not only against E. coli bacteria, but also against bacteria B. subtilis, S. Aureus, S. epidermidis, E. hirae, S. typhi, P. acnes, and E. faecalis [11][12][13][78][79][80][81][82][83][84][85]. The use of borosiloxane as a carrier increases the detachment of bacteria from the substrate by one order of magnitude, and the incorporation of 0.1 wt% fullerenes decreases the density of bacterial structures by 3 times (under light irradiation) and increases the detachment of bacteria five-fold.…”

Molecular Docking Approach for Biological Interaction of Green Synthesized Nanoparticles

“…The optimization of NPs has been accomplished in the recent literature by using a multitude of software modules. According to the majority of research, NPs are fewer than 100 nm in size and can be spherical, lattice, or sheet-shaped [ 121 , 122 , 123 ]. Moreover, a few studies have concentrated on small single units in the angstrom range, which are representative of real-world sizes.…”