Natural Bioactive Compounds In Cancer Therapy: Integrating In Vitro Antitumor Activity With Molecular Docking And/Or Mathematical Predictions

This Research Topic aims to highlight recent advances in the discovery and characterization of natural bioactive compounds with antitumor activity, derived from plant (terrestrial and marine) and microbial sources, through an integrated approach that combines in vitro experimental studies, in silico molecular modeling, and/or mathematical predictions. Natural products represent a valuable and still underexplored source of novel anticancer agents. Although numerous studies have reported cytotoxic effects of natural compounds, there is a growing need for robust investigations that elucidate the molecular mechanisms underlying these effects. The integration of in vitro assays with computational approaches such as molecular docking provides critical insights into compound-target interactions and supports the identification of relevant molecular pathways.Increasing interest in natural and sustainable sources of therapeutic agents, together with rapid advances in computational biology, has created new opportunities in anticancer drug discovery. In silico techniques such as molecular docking allow efficient prediction of bioactive compound interactions with key molecular targets, significantly accelerating the research pipeline. By combining these approaches with well-designed in vitro studies, researchers can gain a more comprehensive understanding of the mechanisms of action of natural compounds. This Research Topic addresses the need for such integrative studies and aims to contribute to the development of more effective and less toxic cancer therapies.This Research Topic welcomes high-quality original research and review articles focusing on, but not limited to:- In vitro evaluation of the antitumor activity of natural compounds (plant, marine, and microbial origin)- Comparative studies using multiple cancer cell lines- Mechanistic investigations using flow cytometry (e.g., apoptosis, necrosis, cell cycle arrest, ROS generation)- Molecular docking (in silico approaches) and mathematical predictions- Correlation between experimental results and computational modeling- Synergistic effects between natural compounds and conventional anticancer therapiesTypes of Manuscripts Encouraged:- Original Research Articles- Review Articles- Mini Reviews- Methodological papers integrating in vitro and in silico approaches Topic editors: Nicoleta Radu, Oana Andreia Coman, Paqui Blánquez Source: https://www.frontiersin.org/research-topics/81064/natural-bioactive-compounds-in-cancer-therapy-integrating-in-vitro-antitumor-activity-with-molecular-docking-andor-mathematical-predictions