Secondary Metabolites as Drug Leads: Bridging Experimental Discovery and Computational Innovation

Dear Colleagues,

Secondary metabolites, derived from plants, microorganisms, and marine organisms, have long been a cornerstone in efforts toward the discovery of novel therapeutic agents, owing to their structural diversity and wide spectrum of biological activities. Recent advances in computational chemistry and bioinformatics, synergistically combined with experimental methodologies, have significantly enhanced the identification, characterisation, and optimisation of these bioactive compounds.

This Special Issue will provide an interdisciplinary platform for research in this area, emphasising the critical importance of integrating computational strategies with experimental validation to elucidate mechanisms of action, predict pharmacokinetic profiles, and optimise therapeutic efficacy. This approach aligns directly with the scope of Pharmaceuticals, promoting a multidisciplinary perspective that bridges medicinal chemistry, pharmacology, biotechnology, and computational sciences. By showcasing integrative studies, this Special Issue will stimulate significant scientific contributions and foster innovation in secondary metabolite research, ultimately advancing the development of safer and more effective therapeutic agents.

Dr. Alberto Jorge Oliveira Lopes
Dr. Francisco das Chagas Alves Lima
Dr. Antônio José Cantanhede Filho
Dr. Luisa Di Paola
Dr. Robert Vianello
Guest Editors

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