Computational Explorations and Interpretation of Bonding in Metallopharmaceutical for a Thorough Understanding at the Quantum Level

Abstract

Metallopharmaceuticals are effective remedies used to treat microbial infections. Generally, these drugs are derived from metal-organic frameworks and are highly effective in curing many different types of microbial toxicities. In these metallopharmaceuticals, the moieties of the ligands govern novel medicinal properties. Computational explorations (simulations, modeling, and analysis) are modern tools that explore the possibilities of designing novel drugs and analyzing the key and essential components required as per the theme of sustainable chemical engineering. To obtain information at the quantum level, there is an urgent need to explore the associated dynamics that exist in metallopharmaceuticals. These aforementioned strategies will assist in developing sustainable chemical engineering models.