Computational Studies into Iron-Based Biocatalysis

Iron-containing enzymes are ubiquitous in nature and play several key roles in living organisms. Unfortunately, like many other types of enzymes, their catalytic mechanisms are often elusive. The work presented herein investigates computationally the catalytic processes of three iron-containing enzymes: glycerophosphosdiesterase from Enterobacter aerogenes (GpdQ), coral allene oxide synthase (cAOS) and S-ribosylhomocysteinase (LuxS). While some were investigated primarily using density functional theory (DFT), others used quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) simulations in a complementary fashion

Structural studies, design, identification and biological evaluation of bioactive compounds settore

2014 - 2015Computational methodologies in combination with experimental biological assay represent fundamental key tools in the drug discovery process. The study of ligand-macromolecule interactions has a crucial role for the design, the identification and the development of new chemical platforms as anti-inflammatory and anti-cancer agents. In this project, different aspects of interaction and recognition processes between ligand and targets, and stereostructure assignment of natural compounds has been studied through different in silico approaches with the determination of their biological activities, which allow to corroborate the predicted results... [edited by author]XIV n.s

Computational Insights into Redox and Metal Ion Biochemistry

Redox reactions are ubiquitous and essential in nature. The enzymes that catalyse these reactions enable the efficient flow of electrons within organisms as well synthesising essential biomolecules. Importantly, these enzymes ensure that the respective cellular chemical reactions occur at life-sustainable rates. Notably, many enzymes that utilize such reactions for catalysis require cofactors and/or coenzymes that may include metal ions. In this thesis, redox and metal-ion biochemistry are investigated using computational methods

Marine Drug Research in China: Selected Papers from the 15-NASMD Conference

The Book covers this whole field, from the discovery of structurally new and bioactive natural products (including biomacromolecules), from marine macro-/micro-organisms, to the pharmacodynamics, pharmacokinetics, metabolisms, and mechanisms of marine-derived lead compounds, both in vitro and in vivo, along with the synthesis and/or structural optimization of marine-derived lead compounds and their structure–activity relationships. Taken together, this Special Issue reprint not only provides inspiration for the discovery of marine-derived novel bioactive compounds, but also sheds light on the further research and development of marine candidate drugs

Impaired Mitochondrial Bioenergetics under Pathological Conditions

Mitochondria are the powerhouses of cells; however, mitochondrial dysfunction causes energy depletion and cell death in a variety of diseases. Altered oxidative phosphorylation and ion homeostasis are associated with ROS production resulting from the disassembly of respiratory supercomplexes and the disruption of electron transfer chains. In pathological conditions, the dysregulation of mitochondrial homeostasis promotes Ca2+ overload in the matrix and ROS accumulation, which induces the mitochondrial permeability transition pore formation responsible for mitochondrial morphological changes linked to membrane dynamics, and ultimately, cell death. Finally, studies on the impaired mitochondrial bioenergetics in pathology could provide molecular tools to counteract diseases associated with mitochondrial dysfunction