Vibrational, theoretical characterisation and In Silico investigation of Norcinnamolaurine: a natural lead for inhibiting AURKA and overcoming immune evasion in Triple-Negative Breast Cancer DOI

P. Sangavi,

S. Muthu,

J.N. Cheerlin Mishma

и другие.

Molecular Simulation, Год журнала: 2024, Номер 50(17-18), С. 1614 - 1630

Опубликована: Окт. 29, 2024

Alkaloids represent a diverse category of natural compounds with noteworthy pharmacological and therapeutic applications. Benzylisoquinoline alkaloids (BIAs) are distinguished by their varied structures potential medicinal properties. This study specifically investigates Norcinnamolaurine, BIA found in multiple species acknowledged for its advantages. In the current investigation, we comprehensively analyzed encompassing Frontier Molecular Orbital studies, vibrational spectroscopy, nonlinear optical properties, bond orbital evaluations, Fukui's analysis. Additionally, executed an E-pharmacophore-based screening utilizing AURKA-Norcinnamolaurine complex. The generated hypothesis underwent database screening; lead from Natural Product Drug Bank databases exhibited enhanced binding affinities ranging −8.602 to −7.148 kcal/mol, demonstrating improved interactions within AURKA pocket. Subsequently, identified were subjected further analysis via MMGBSA, DFT, Dynamics Simulations (MDS). Our findings indicate that Norcinnamolaurine exhibits superior affinity towards target protein. Significant outcomes also observed FMO studies. Moreover, MDS revealed resultant complexes maintained relative stability, exhibiting minimal deviation fluctuations. stability was corroborated through additional assessments using MMPBSA PCA/FEL methodologies.

Язык: Английский

Exploring the crystal Realm: Experimental and theoretical Perspectives on Ammonium oxalate monohydrate DOI
S. Stella Mary, Rongala Ramalakshmi,

J.D. Marlin Leena

и другие.

Journal of Photochemistry and Photobiology A Chemistry, Год журнала: 2025, Номер unknown, С. 116460 - 116460

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Quantum computational and experimental spectroscopic investigation (FT-IR, Raman, UV–Vis), PES, LHE and topological investigations of 7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione DOI

S. Gayathri,

M. Saravanakumar,

P. Manikandan

и другие.

Journal of Photochemistry and Photobiology A Chemistry, Год журнала: 2024, Номер 459, С. 116067 - 116067

Опубликована: Окт. 9, 2024

Язык: Английский

Процитировано

0
Vibrational, theoretical characterisation and In Silico investigation of Norcinnamolaurine: a natural lead for inhibiting AURKA and overcoming immune evasion in Triple-Negative Breast Cancer DOI

P. Sangavi,

S. Muthu,

J.N. Cheerlin Mishma

и другие.

Molecular Simulation, Год журнала: 2024, Номер 50(17-18), С. 1614 - 1630

Опубликована: Окт. 29, 2024

Alkaloids represent a diverse category of natural compounds with noteworthy pharmacological and therapeutic applications. Benzylisoquinoline alkaloids (BIAs) are distinguished by their varied structures potential medicinal properties. This study specifically investigates Norcinnamolaurine, BIA found in multiple species acknowledged for its advantages. In the current investigation, we comprehensively analyzed encompassing Frontier Molecular Orbital studies, vibrational spectroscopy, nonlinear optical properties, bond orbital evaluations, Fukui's analysis. Additionally, executed an E-pharmacophore-based screening utilizing AURKA-Norcinnamolaurine complex. The generated hypothesis underwent database screening; lead from Natural Product Drug Bank databases exhibited enhanced binding affinities ranging −8.602 to −7.148 kcal/mol, demonstrating improved interactions within AURKA pocket. Subsequently, identified were subjected further analysis via MMGBSA, DFT, Dynamics Simulations (MDS). Our findings indicate that Norcinnamolaurine exhibits superior affinity towards target protein. Significant outcomes also observed FMO studies. Moreover, MDS revealed resultant complexes maintained relative stability, exhibiting minimal deviation fluctuations. stability was corroborated through additional assessments using MMPBSA PCA/FEL methodologies.

Язык: Английский

Процитировано

0