Biophysical and Physicochemical Characterization of Antimicrobial Phytocompounds: Experimental and Computational Approaches to Anti-Infective Mechanisms

Antimicrobial resistance (AMR) is one of the most pressing challenges in infectious disease pharmacology. As resistant bacterial, fungal, viral, and parasitic pathogens continue to emerge, the search for novel anti-infective agents with well-characterized mechanisms of action has become critical. Phytocompounds have shown credible activity against a range of resistant pathogens, yet their translation into effective pharmacological tools remains limited by an incomplete understanding of their interaction with infectious disease targets at the molecular level.This Research Topic invites contributions that apply biophysical, physicochemical, and computational methodologies to investigate the anti-infective mechanisms of phytocompounds — directly supporting the development of evidence-based strategies against drug-resistant pathogens. Experimental approaches of interest include dielectric spectroscopy, calorimetry, impedance analysis, and spectroscopic methods applied to phytochemical interactions with microbial membranes, pathogen-specific proteins, or nucleic acid targets. Computational studies (including molecular dynamics simulations, molecular docking, and QSAR modelling) are equally welcome when paired with experimental validation by the authors or supported by published experimental evidence.The collection will prioritize mechanistic rigor: studies on phytocompound–pathogen target binding thermodynamics, physicochemical determinants of anti-infective potency, and integrated experimental–computational workflows that shed light on resistance-relevant mechanisms. In doing so, it aims to establish stronger biophysical evidence base for phytocompounds as a class of pharmacologically viable compounds in the infectious diseases therapeutic landscape.This Research Topic welcomes original research articles, reviews, mini-reviews, and method papers addressing:• Biophysical characterization of phytocompounds in anti-infective contexts (dielectric spectroscopy, calorimetry, impedance analysis, spectroscopic methods)• Molecular-level interactions of phytochemicals with microbial targets: membranes, proteins, and nucleic acids• Physicochemical determinants of anti-infective potency, selectivity, and bioavailability• Solvent–bioactive interactions and solvation dynamics relevant to antimicrobial mechanisms• Molecular docking and MD simulations of phytocompound–pathogen target complexes• QSAR and machine learning approaches to predict anti-infective activity of phytocompounds• Integrated experimental–computational studies of phytochemical mechanisms of action against resistant pathogens• Thermodynamic analysis of phytocompound binding to infectious disease targets• Structure–activity relationships of phytocompounds derived from biophysical or computational data• Physicochemical stability and formulation-relevant properties of antimicrobial phytocompounds Topic editors: Vinita Khatri, John Ogbaji Igoli Source: https://www.frontiersin.org/research-topics/80044/biophysical-and-physicochemical-characterization-of-antimicrobial-phytocompounds-experimental-and-computational-approaches-to-anti-infective-mechanisms