Theoretical Study on the Structures and Pharmacokinetic Evaluation of Phenolic Constituents from the Roots of <i>Strobilanthes Sarcorhiza</i> C. Ling

Abstract In this work, 35 phenolic compounds extracted from the traditional Chinese medicinal herb Strobilanthes sarcorrhiza C. Ling were systematically investigated based on the density functional theory ωB97XD/6‐311++G(2d, p), encompassing their geometric structures, electronic structures, infrared spectra, ultraviolet spectra, and 13 C and 1 H nuclear magnetic resonance characteristics. Reactivity indices were analyzed through the conceptual density functional theory, and their pharmacokinetic properties were evaluated using the ADMETlab 3.0 and ACD/Labs platforms. The results show that compounds strobionic A( 1 ), strobionic B( 2 ), cornoside ( 3 ), benzyl 2‐O‐β‐D‐xylopyranosyl‐β‐D‐glucopyranoside ( 10 ), and α‐cistanoside F ( 35 ) exhibited low chemical potential, high electronegativity, electrophilicity index, and hardness values, indicating good stability and reactivity. The prediction of pharmacokinetic parameters suggested that compounds 1 – 3 , 1‐(2,5‐dihydroxy) phenethyl alcohol glucoside( 4 ), 10 , isotachioside( 12 ), 2‐hydroxy‐5‐(2‐hydroxyethyl)‐phenyl‐β‐D‐ glucopyranoside( 14 ), and (‐)‐(2R)‐1‐O‐β‐D‐glucopyranosyl‐2‐(2‐methoxy‐4[1‐(E)‐propen‐3‐ol] phenoxyl) propane‐3‐ol( 27 ) possessed excellent drug‐likeness. Molecular docking studies revealed that the anti‐inflammatory compounds 1 , 2 , 12 , and 14 bind to anti‐inflammatory target proteins, primarily via hydrogen bonds and hydrophobic interactions.