Innovations and utilization of non-toxic porous thin-films in endeavor to deviate from conventional drug eluting stents are becoming increasingly viable for atherosclerotic therapeutic strategies with the aid of metal-organic frameworks (MOFs). Herein, a joint experimental-computational approach explores physical and chemical nuances of MIL-88B(Fe) on COOH-functionalized self-assembled monolayer (SAM) modified gold surfaces. MIL-88B(Fe), composed of Fe trimers connected with terephthalate ligands, is an ideal MOF candidate with excellent drug-absorption and delivery capabilities. First, surface plasmon resonance microscopy revealed the dynamic dissociations between SAM and MIL-88B(Fe) thin-film layers under varying pH conditions by analyzing dissociation plots and generating 2-D visualized heat-maps. Additionally, with the aid of surface plasmon resonance microscopy, surface morphology was monitored for subtle variations in thin-film layer uniformity on inert gold surfaces in situ. Lastly, computational electronic state calculations were performed using density functional theory with B3LYP/LanL2DZ or CAM-B3LYP/LanL2DZ to predict and model the behaviors of the MIL-88B(Fe)/SAM system. Using cluster extraction methodology, mechanistic intricacies of MIL-88B(Fe) thin-film bonding on SAM-modified gold surfaces were discovered. Ultimately, this work is in pursuit of better understanding the underlying mechanisms responsible for SAM/MOF interactions; as well as advancing non-toxic thin-film layer uniformity on gold surfaces to develop novel drug-delivery systems that diverge from commonplace polymer-based drug eluting stents, with the objective to help patients with atherosclerosis worldwide.

Experimental and computational studies of MIL-88B(Fe) on COOH-terminated functionalized gold surfaces

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.