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Design, Synthesis, Computational and Biological Evaluation of
4-Amino-3,5-dimercapto-1,2,4-triazole Surface Functionalized Gold Nanoparticles

Gold nanoparticles (AuNPs) are an obvious choice for rapid advance in nanotechnology due to their amenability of synthesis, functionalization and less toxicity. Functionalization of AuNP surface with 4-amino-3,5-dimercapto-1,2,4-triazole (ADMT) ligand as ADMT-AuNPs was investigated with the aim to probe the suitability of innovative product to develop new antibacterial and anticancer strategies. Various characterization studies like UV-spectra, Zeta size, Zeta potential, XRD, SEM, TEM and
FTIR results of AuNPs and ADMT-AuNPs have been performed to study the structural and electronic properties. The studies revealed that the functionalized nanoparticles are highly crystalline in nature with the sizes ranging between 20-22 and 50-55 nm for AuNPs and ADMT-AuNPs, respectively with FCC structures. The characterization data reveals that the synthesized nanoparticles are stable and presence of strong interactions between the metallic surface and the organic ligand. Further, ADMT-AuNPs showed good antibacterial activity against Gram-positive and Gram-negative bacteria.
MTT assay exhibited the cell viability with an IC50 value of 45.32 % v/v for ADMT-AuNPs against breast adenocarcinoma (MCF-7) cell lines. Molecular characterization i.e., in silico docking analysis helped in identifying and organizing the structural similarity/diversity at the molecular level. The in silico study indicated that the structure S1a has good glide score and glide energy for H-bonding among the possible conformations against bacterial and breast cancer protein. Molecular docking studies confirmed the introduction of conformational changes that are essential to surpass the potential energy barriers of ADMT-AuNPs for biocompatibility and proved that they hold a promising future in the medical field.