The phytochemical components of caesalpinia sappan in treating respiratory ailments through an herbal soup in addition with sensory evaluation

Moyeenudin, H. M.; Thiruchelvi, R.; Lawrence, A. Wilfred; Williams, R. John

doi:10.1016/j.matpr.2021.11.493

Cited by 1 publication

(1 citation statement)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Almost always, flavonoids contain five or sixmembered nitrogen heterocycles attached to the C6 and C8 places of the ring in their skeleton [1]. Most of the compounds in this category can be optained in plants used in traditional medicine as herbal medicine for various ailments [2]. Some substances have been found to have beneficial pharmacological properties [3].…”

Section: Introductionmentioning

confidence: 99%

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

BAĞLAN>

Yıldıko

GÖREN>

2023

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

View full text Add to dashboard Cite

The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

show abstract

Section: Introductionmentioning

confidence: 99%