Modern strategies in drug development employ in silico techniques in the design of
compounds as well as estimations of pharmacokinetics, pharmacodynamics and toxicity …

Introduction: Polypharmacology has emerged as an essential paradigm for modern drug
discovery process. Multiple lines of evidence suggest that agents capable of modulating …

The role of pharmacokinetics (PK) in drug discovery is to support the optimisation of the
absorption, distribution, metabolism and excretion (ADME) properties of lead compounds …

Stellatolides are natural compounds that have shown promising biological activities,
including antitumor, antimicrobial, and anti-inflammatory properties, making them potential …

Marine toxins, produced by various marine microorganisms, pose significant risks to both
marine ecosystems and human health. Understanding their diverse structures and …

The process of drug discovery and development is time consuming and expensive. In silico
tools, in combination with in vitro and in vivo models, provide a valuable resource to improve …

This work highlights the significant potential of marine toxins, particularly saxitoxin (STX) and
its derivatives, in the exploration of novel pharmaceuticals. These toxins, produced by …

This study deals with the basicity, both in the gas phase and in an aqueous solution, of a set
of 150 pyrazoles covering a range of about 200 kJ mol− 1 in proton affinity and 10–15 pKa …

Abstract The mitochondrial Na+/Ca 2+ exchanger plays an important role in the control of
cytosolic Ca 2+ cycling in excitable cells, essential for the regulation of a plethora of Ca 2+ …

Patellamides are cyclic peptides produced by marine cyanobacteria with potential
pharmaceutical properties. Chemical Reactivity Theory, specifically Conceptual DFT-based …