Cécilia Hognon

TL;DR: This Review focuses on how in silico studies have contributed to the understanding of the SARS-CoV-2 infection mechanism and the proposal of novel and original agents to inhibit the viral key functioning, and demonstrates that molecular modeling and simulation represent an effective approach to gather information on key biological processes and thus guide rational molecular design strategies.

TL;DR: A rational evaluation of the molecular mechanisms behind the formation of the protein complex of SARS-CoV-2 is proposed and rationales that could be useful for the subsequent wise molecular design for the treatment of COVID-19 cases are suggested.

TL;DR: This work constitutes a first step in the possible rational design of efficient therapeutic agents aiming at perturbing the interaction between SARS Unique Domain and guanine quadruplexes, hence enhancing the host defenses against the virus.

TL;DR: The purpose of this perspective is to summarize the recent advances that contributed in unveiling the intricate relationships between the structural modifications on iron-complexes and their reactivity, cellular trafficking and global mechanisms of action to broaden their use as anticancer drugs and advance to clinical evaluation.

TL;DR: By means of all-atom molecular dynamics simulations, including the determination of relevant free-energy profiles, the molecular bases for this remarkable process in bacteria are rationalized, illustrating the crucial role played by positively charged amino acids of a small histone-like protein.