Dr. Alejandro Castro-Alvarez's research lines are focused on rational drug design, reaction mechanism analysis and functional materials studies. Each of these areas are approached with diverse computational and experimental methodologies, such as molecular modeling tools, molecular dynamics, conformational analysis, surface energy potential studies.
On the one hand, his work focuses on the identification of bioactive compounds capable of inhibiting critical therapeutic targets, with emphasis on proteins involved in oncological pathologies. Among his most outstanding projects is the search for non-covalent inhibitors for mutations of the KRAS oncogene, such as the KRAS-G12D variant, using in silico approaches that combine molecular docking and QSAR studies, allowing the development of new antitumor agents with potential clinical activity.
In addition, his research encompasses the design and synthesis of macrocyclic compounds through organocatalyst-assisted multicomponent reactions, which are evaluated for their ability to stabilize cellular structures such as microtubules, which could translate into the development of new agents with antimitotic activity. These studies combine advanced computational approaches with experimental techniques, including synthetic organic chemistry and biological assays in cancer cell lines.
Another line of research focuses on the development of selective ligands for pharmacological receptors with potential in the treatment of neurodegenerative diseases. Through a multidisciplinary approach, including medicinal chemistry, structural biochemistry and pharmacology, he seeks to design new molecules with nootropic properties, evaluating their interaction with key targets through molecular dynamics studies and modeling of receptor-ligand interactions.
His commitment to the advancement of science is also reflected in his participation in several collaborative projects involving the use of nanomaterials for biomedical applications, such as bone regeneration and infection prevention in implants. This demonstrates his ability to integrate knowledge in different areas of organic chemistry, molecular biology and nanotechnology, contributing to innovative solutions in the field of health.