Facile synthesis, characterization, insilico modelling, and bioinformatic study of dimercapto-triazole functionalized silver nanoparticles

Abstract

Recent research reports that the increasing number of new bacterial infections are resistant to current antibiotics and have become a significant issue for public health. Silver nanoparticles (AgNPs) as bactericides, fungicides, and anti-cancer agents are notably promising, as evidenced by the recent investigation of scientific communications worldwide. Though biocompatible and non-toxic, they are unstable at higher ionic strengths, and even ambient light may cause nano-silver to aggregate. The aggregation can be overcome by surface functionalization. Thus, the current report is an attempt for biologically active dimercapto-triazole (DMT), which has both free thiol (R-SH) and amine(R-NH2) groups were successfully used for the functionalization of AgNPs. Characterization techniques like UV/Vis-spectroscopy, zeta-potential, XRD, SEM, TEM, and FT-IR data confirmed the functionalization of AgNPs with the thiol (R-SH) group. The functionalized AgNPs have an average spherical particle size of 50–51 nm and a broad spectrum of activity for Gram-negative and Gram-positive bacteria and anti-cancer activity against MCF-7 cell lines with an IC50 value of −18.681 % v/v. Molecular docking studies reviewing the best-fitting conformation of DMT-capped AgNPs with the highest binding energy for target proteins of cancer and bacteria reveal its biocompatibility.

Keywords

• AgNPs
• DMT
• Antibacterial
• Anti-cancer
• Molecular docking
• Zeta-potential