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

Abstract

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

Computational Approach for Architecture, Tailoring, and Advancements in Perfluorinated Compounds: Synthesis, Characterization, and Future Directions in Fire Suppression Technology

“…For the designing of linear/branched/cyclic frameworks of perfluorinated molecules/compounds, molecular modeling has provided a theoretical model through computational calculations. 25 Firstly, the different models of target molecules were obtained by changing hydrocarbon into perfluorinated frameworks. Secondly, we can achieve the same by increasing or decreasing the chain lengths of these perfluorinated molecules.…”