Structural and Spectroscopic Properties of Magnolol and Honokiol-Experimental and Theoretical Studies

被引：0

作者：

Kujawski, Jacek ^{[1
]}

Drabinska, Beata ^{[1
]}

Dettlaff, Katarzyna ^{[2
]}

Skotnicki, Marcin ^{[3
]}

Olszewska, Agata ^{[3
]}

Ratajczak, Tomasz ^{[4
]}

Napierala, Marianna ^{[1
]}

Chmielewski, Marcin K. ^{[5
]}

Kasprzak, Milena ^{[1
]}

Kujawski, Radoslaw ^{[6
]}

Gostynska-Stawna, Aleksandra ^{[2
]}

Stawny, Maciej ^{[2
]}

机构：

[1] Poznan Univ Med Sci, Fac Pharm, Dept Organ Chem, Rokietnicka 3 Str, PL-60806 Poznan, Poland

[2] Poznan Univ Med Sci, Fac Pharm, Dept Pharmaceut Chem, Rokietnicka 3 Str, PL-60806 Poznan, Poland

[3] Poznan Univ Med Sci, Fac Pharm, Dept Pharmaceut Technol, Ind Pharm Div, Rokietnicka 3 Str, PL-60806 Poznan, Poland

[4] Pharmaceut Works Polpharma SA, Res & Dev Dept, Liquid Dosage Form Lab, Barska 31, PL-02315 Warsaw, Poland

[5] Polish Acad Sci, Inst Bioorgan Chem, Noskowskiego 12-14 Str, PL-61704 Poznan, Poland

[6] Poznan Univ Med Sci, Fac Pharm, Dept Pharmacol, Rokietnicka 3 Str, PL-60806 Poznan, Poland

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2025年 / 26卷 / 13期

关键词：

density functional theory; natural bond orbital; nuclear magnetic resonance; magnolol; honokiol; THERMOCHEMICAL KINETICS; ANTIOXIDANT MECHANISMS; ELECTRONIC-PROPERTIES; DENSITY FUNCTIONALS; NBO ANALYSIS; DERIVATIVES; POSACONAZOLE; ACCURATE; NMR; DFT;

D O I：

10.3390/ijms26136085

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

This study presents an integrated experimental and theoretical investigation of two pharmacologically significant neolignans-magnolol and honokiol-with the aim of characterizing their structural and spectroscopic properties in detail. Experimental Fourier-transform infrared (FT-IR), ultraviolet-visible (UV-Vis), and nuclear magnetic resonance (1H NMR) spectra were recorded and analyzed. To support and interpret these findings, a series of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were conducted using several hybrid and long-range corrected functionals (B3LYP, CAM-B3LYP, M06X, PW6B95D3, and omega B97XD). Implicit solvation effects were modeled using the CPCM approach across a variety of solvents. The theoretical spectra were systematically compared to experimental data to determine the most reliable computational approaches. Additionally, natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP) mapping, and frontier molecular orbital (FMO) visualization were performed to explore electronic properties and reactivity descriptors. The results provide valuable insight into the structure-spectrum relationships of magnolol and honokiol and establish a computational benchmark for further studies on neolignan analogues.

引用

页数：26

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