Synthesis, theoretical properties using DFT method, and nonlinear optical properties of 4-methyl umbelliferone derivative
methyl umbelliferone compound is synthesized from resorcinol with ethyl acetoacetate
under ultrasound irradiation as an assistant of reaction. The coumarin derivative, COM-ester …
under ultrasound irradiation as an assistant of reaction. The coumarin derivative, COM-ester …
Identification of novel NLRP3 inhibitors: A comprehensive approach using 2D-QSAR, molecular docking, molecular dynamics simulation and drug-likeness evaluation
M Mouhsin, O Abchir, FS El Otmani, AA Oumghar… - Chemical Papers, 2024 - Springer
This research, employing computational methodologies, aimed to discover potential
inhibitors for the nucleotide-binding oligomerization domain-like receptor protein 3 (NLRP3) …
inhibitors for the nucleotide-binding oligomerization domain-like receptor protein 3 (NLRP3) …
[HTML][HTML] Synthetic mono-carbonyl curcumin analogues attenuate oxidative stress in mouse models
Alzheimer's disease is the commonest form of dementia associated with short-term memory
loss and impaired cognition and, worldwide, it is a growing health issue. A number of …
loss and impaired cognition and, worldwide, it is a growing health issue. A number of …
Prediction of polydimethylsiloxane-water partition coefficients based on the pp-LFER and QSAR models
Obtaining accurate measurements of the partition coefficients between sorbent materials
and water is of major importance for the analysis of the adsorption behavior and dissolved …
and water is of major importance for the analysis of the adsorption behavior and dissolved …
[HTML][HTML] In-silico modelling studies on some C14-urea-tetrandrine derivatives as potent anti-cancer agents against prostate (PC3) cell line
Insilico modelling studies was executed on twenty-four (24) novel C 14-urea-tetrandrine
compounds as inhibitors of prostate cancer (PC3) cell line. The molecular structure of each …
compounds as inhibitors of prostate cancer (PC3) cell line. The molecular structure of each …
[HTML][HTML] Molecular design of curcumin analogues with potent antioxidant properties and thermodynamic evaluation of their mechanism of free radical scavenge
Background Free radical attack of cellular structures in the human system is the major cause
of various forms of degenerative diseases. Consequently, recent research has been focused …
of various forms of degenerative diseases. Consequently, recent research has been focused …
QSAR studies on some C14-urea tetrandrine compounds as potent anti-cancer against leukemia cell line (K562)
This research applied Quantitative Structure Activity Relationship (QSAR) technique in
developing a Multiple-Linear Regression (MLR) model using Genetic Functional Algorithm …
developing a Multiple-Linear Regression (MLR) model using Genetic Functional Algorithm …
[PDF][PDF] A study on hydrogen peroxide scavenging activity and ferric reducing ability of simple coumarins
N Prahadeesh, M Sithambaresan, U Mathiventhan - Emerg. Sci. J, 2018 - academia.edu
Coumarin compounds are δ-lactones where α-pyrone ring is fused with benzene ring.
Coumarins are widely distributed in the plant kingdom as well as they are very important in …
Coumarins are widely distributed in the plant kingdom as well as they are very important in …
QSAR modelling and docking analysis of some thiazole analogues as alfa-glucosidase inhibitors
QSAR modelling and docking studies on 45 thiazole analogues were carried out. The
studied compounds in this research were optimized adopting DFT method at B3LYP function …
studied compounds in this research were optimized adopting DFT method at B3LYP function …
QSPR modelling for intrinsic viscosity in polymer–solvent combinations based on density functional theory
S Wang, M Cheng, L Zhou, Y Dai… - SAR and QSAR in …, 2021 - Taylor & Francis
Linear and nonlinear quantitative structure–property relationship (QSPR) models were
developed based on a dataset with 65 polymer-solvent combinations. Seven quantum …
developed based on a dataset with 65 polymer-solvent combinations. Seven quantum …