Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations

Srivastava, Anubha; Tandon, Poonam; Ayala, A. P.; Jain, Sudha

doi:10.1016/j.vibspec.2010.08.001

Cited by 23 publications

(5 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The molecular electrostatic potential is a very useful method to predict the reactive sites for the investigated target molecule. It is also used to explain structure–activity relationship, hydrogen bonding, the reactivity of molecules including bio molecules and drugs [ 41 ]. The different surface colours represent the different values of electrostatic potential.…”

Section: Resultsmentioning

confidence: 99%

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Sasitha¹,

John

2021

Heliyon

View full text Add to dashboard Cite

In the present investigation, a totally of 673 newly designed 2,6-diphenyl piperidin-4-one derivatives are docked with 2B7N protein of Helicobacter pylori which causes peptic ulcer disease. The docking studies revealed that 2,6bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one (BDPO) is identified as the most promising new compound with active nature against 2B7N with a binding affinity value of-8.0 Kcal/mol. The molecular structure of BDPO has been analyzed by DFT based theoretical calculations at the B3LYP/6-311þþG(d,p) level of theory using the Gaussian 16W program package. The molecular electrostatic potential, Frontier molecular energy gap, and Mulliken population analysis have been used to understand the reactive site of the molecule. The stability and hyper-conjugative interactions were studied by natural bond orbital analysis (NBO) based on a second-order perturbation approach. The thermodynamic properties like thermal energy, specific heat capacity, and entropy at different temperatures were also calculated. The calculated first-order hyper polarizability results show that the title compound is 25.3 times greater than that of standard reference material, urea. So the title molecule is a good non-linear material. Also, this molecule has Van der Waals attraction and steric effect. It undergoes local excitation for the first five excitations.

show abstract

Section: Resultsmentioning

confidence: 99%

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Sasitha¹,

John

2021

Heliyon

View full text Add to dashboard Cite

show abstract

“…El boldo (figura 9c) tiene gran capacidad antioxidante por la potente habilidad para eliminar radicales libres [32]. Los compuestos mayoritarios presentes en Peumus boldus son los flavonoides, el más conocido es la boldina, aunque también contiene reticulinas, kaempferitrinas y quercetinas.…”

Section: Peumus Boldus Molunclassified

Especies vegetales como antioxidantes de alimentos

Bisbal

Lozano²,

Fagoaga³

2020

Nereis

View full text Add to dashboard Cite

La oxidación lipídica es la principal reacción deteriorativa de los alimentos, tanto en el procesado como en su almacenamiento. Ambas circunstancias limitan la vida de la mayoría de los alimentos, lo que causa olor y sabor a rancidez en ellos, un proceso que se conoce como rancidez oxidativa. Además, la oxidación lipídica puede dañar membranas biológicas, enzimas y proteínas, y provocar la aparición de compuestos secundarios potencialmente tóxicos. Para controlar estos procesos oxidativos, la adición de antioxidantes es una estrategia común contra las reacciones oxidativas en el procesado o almacenamiento de los alimentos. Los antioxidantes comúnmente utilizados han empezado a preocupar en la sociedad actual acerca de los efectos nocivos que puedan tener en la salud humana. Recientemente está emergiendo una industria de antioxidantes naturales derivados de especies vegetales que pueden reemplazar a los antioxidantes sintéticos. El enriquecimiento de alimentos procesados con extractos de vegetales no solo resuelve el problema de la oxidación del alimento sino que también puede resultar en una mejora de la salud del consumidor. Estos compuestos naturales son mayoritariamente polifenoles (ácidos fenólicos, flavonoides, antocianinas, ligninas), carotenoides (xantofilas y carotenos), tocoferoles, tocotrienoles y algunos aminoácidos y péptidos. Se encuentran ampliamente distribuidos en las diferentes especies de cereales, aromáticas, frutales, cultivos hortícolas y semillas oleaginosas. Los antioxidantes naturales presentes en especies vegetales aromáticas como el romero (Rosmarinus officinalis L.) y la salvia (Salvia officinalis L.) ya se están comercializando como conservantes alimentarios naturales y seguros, aplicándose en alimentos ricos en grasas como los aceites vegetales.

show abstract

“…Peumus boldus, commonly known as boldo, is an endemic plant from the central region of Chile, whose volatile oils have been thoroughly studied , and to which different biological activities are attributed including antibacterial, antifungal, insecticidal, anti-inflammatory, antipyretic, hepatoprotective, anti-carcinogenic and antioxidant (Backhouse et al, 1994;Bonilla and Sobral, 2016;Gerhardt et al, 2009;Silva Borges de Castro et al, 2016;Srivastava et al, 2011). Most of these biological effects can be attributed to its strong ability to scavenge free radicals (Srivastava et al, 2011).…”

Section: Introductionmentioning

confidence: 99%

Microencapsulation of Peumus boldus essential oil and its impact on peanut seed quality preservation

Girardi

Passone

García

et al. 2018

Industrial Crops and Products

View full text Add to dashboard Cite

Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations

Cited by 23 publications

References 33 publications

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one

Especies vegetales como antioxidantes de alimentos

Microencapsulation of Peumus boldus essential oil and its impact on peanut seed quality preservation

Contact Info

Product

Resources

About