PREDICTION OF LOG P AND SPECTRUM OF QUERCETINE, GLUCOSAMINE, AND ANDROGRAPHOLIDE AND ITS CORRELATION WITH LABORATORY ANALYSIS
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2016, Vol 8, Issue 11
Abstract
Objective: This study was aimed to confirm the result of computational prediction of log P and spectrum (ultraviolet-visible, 1H-NMR, 13C-NMR) of quercetin, glucosamine and andrographolide with laboratory analysis.Methods: Quercetine, glucosamine and andrographolide, were downloaded from ChemSpider and were geometry optimised. Log P and spectrum were calculated and predicted and the data obtained were compared with laboratory results. The correlation was calculated by employing mean absolute deviation (MAD), mean square error (MSE), mean forecast error (MFE), and mean absolute percentage error (MAPE) parameters.Results: The smallest energy value of geometry optimisation was provided by ab initio method. Log P prediction showed good accuracy, with r-value 0.995 and p-value 0.05 respectively. The error parameters were: MAD 0.19; MSE 0.06; MFE 0.16, and MAPE 8.62%, respectively. Prediction of λ maximum by ab initio, semiempirical, and molecular mechanics were respectively: MAD 2.67, 6.67, and 28.67; MSE 8.67, 45.33, and 830; MFE 2.67, 6.67, and 28.67; and MAPE 1.10%, 2.79%, and 11.99%; r-value 0.997, 0.997, and 0.979; and p-value 0.044, 0.043, and 0.129. 1H-NMR and 13C-NMR spectra prediction were: MAD 0.73 and 1.58; MSE 1.15 and 7.41; MFE 0.27 and 0.69; MAPE 18.35% and 2.68%; r-value 0.942 and 0.986; and p-value 0.001 and 0.001.Conclusion: There is a positive correlation between computational ab initio calculation method with experimental results in predicting log P and spectrum of quercetine, glucosamine, and andrographolide.
Authors and Affiliations
Sandra Megantara, Mutakin Mutakin, Jutti Levita
Keywords
Related Articles
- EP ID EP575877
- DOI 10.22159/ijpps.2016v8i11.9101
- Views 99
- Downloads 0
PHYTOCHEMICAL SCREENING AND IN VITRO ANTIOXIDANT POTENTIAL OF TRIBULUS TERRESTRIS FRUIT AND MESUA FERREA FLOWER EXTRACTS: A COMPARATIVE STUDY
Objective: This study aimed to investigate the antioxidants and free radicals scavenging properties of ethanolic extracts from Tribulus terrestris fruit (TTF) and Mesua ferrea flower (MFF).Methods: The antioxidant and fr...
ANALYTICAL METHOD DEVELOPMENT AND VALIDATION OF NADIFLOXACIN BY HIGH PERFORMANCE LIQUID CHROMATOGRAPHY
Objective: In the present work, a rapid, precise and sensitive HPLC Method with UV detection (237 nm) for analysis of Nadifloxacin in Bulk was developed.Methods: Chromatography was performed with a mobile phase containin...
ATTENUATION OF ANTINOCICEPTIVE EFFECT OF MORPHINE IN DIABETIC MICE: NITRIC OXIDE OR INTERLEUKIN-2
Objective: The present study was designed to explore the mechanistic role of interleukin-2 in diabetes-induced decrease in the antinociceptive effect of morphine in mice. Role of interleukin-2 was investigated by employi...
ENHANCING SOLUBILITY AND DISSOLUTION OF FENOFIBRATE BY SPRAY DRYING TECHNIQUE
Objective: Fenofibrate, a hypolipidemic drug agent, exhibits poor water solubility and dissolution. Thus, the aim of the present study was to improve the solubility and dissolution rate of Fenofibrate by preparing micros...
APPLICATIONS OF GOLD NANOPARTICLES IN CLINICAL MEDICINE
Gold based nanoparticles, owing to their unique optical properties at the nanoscale, biocompatibility, and rich surface chemistry, have attracted considerable attention from the material science and biomedical community....