水素結合の計算化学的アプローチと創薬への応用
This mini-review situates the hydrogen bond within the broader landscape of intermolecular recognition forces relevant to molecular biology and pharmacology. Various computational strategies for quantifying hydrogen-bonding capacity are surveyed, encompassing quantum mechanical approaches, molecular mechanics, and fragment-based algorithms derived from experimental data. A notable recent development is the formulation of molecular hydrogen-bonding potentials (MHBPs) as specialized molecular interaction fields (MIFs). The utility of MHBPs in linking molecular properties to pharmacokinetic parameters is illustrated through two case studies: oral drug absorption and blood-brain barrier permeation. The review underscores the growing role of these computational tools in rational drug design.
Molecular hydrogen-bonding potentials (MHBPs), a class of molecular interaction fields, are used to quantify the hydrogen-bonding capacity of compounds and correlate these properties with pharmacokinetic parameters such as oral absorption and blood-brain barrier permeation.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/12514504