The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry
Journal Title: Advanced Journal of Chemistry-Section A (Theoretical, Engineering and Applied Chemistry) - Year 2019, Vol 2, Issue 3
Abstract
Some thermophysical parameters of CBD and THC such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and chemical reactivity like HOMO (Occupied Molecular Orbital Highest) and LUMO (Lowest Unoccupied Molecular Orbital, HOMO-LUMO gap, ionization potential and electron affinity were calculated via semi-empirical and molecular mechanic method. For the characterization, the IR vibration spectroscopy, NMR in case of coupling and shielding constant were calculated. The Quantitative Structure Activity Relation (QSAR) properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass were determined using the HyperChem 8.0.10 program. Using the thermophysical and QSAR data, the IC50 and pHIC50 (–logIC50) was developed which is referred as biological activity parameter.
Authors and Affiliations
Ajoy Kumer, Nuruzzaman Sarkar, Sunanda Paul, Afroza Zannat
Keywords
Related Articles
- EP ID EP479174
- DOI 10.29088/SAMI/AJCA.2019.2.190202
- Views 67
- Downloads 0
Construction of modified carbon paste electrode by a new pantazene ligand for ultra-trace determination of ion silver in real samples
A new ligand, 1,5-bis( para methoxyphenyl)-3- ethyl-1,4-pantaazadiene has been synthesized by reaction of the 4-methoxyaniline (p-anisidine) with ethylamine. The mixture was stirred in an ice bath for 30 min. The structu...
Heat transfer and fluid flow analysis of a novel micro-miniature cryocooler model
In the current study, a new model for micro-scale cooling systems is presented. The small-scale refrigerator is modeled by engraving channels and a micro nozzle on the sides of a rectangular glass. The system has the cap...
Prediction of two-dimensional gas chromatography time-of-flight mass spectrometry retention times of 160 pesticides and 25 environmental organic pollutants in grape by multivariate chemometrics methods
A quantitative structure–retention relation (QSRR) study was conducted on the retention times of 160 pesticides and 25 environmental organic pollutants in wine and grape. The genetic algorithm was used as descriptor sele...
Determination of acetaminophen using a glassy carbon electrode modified by horseradish peroxidase trapped in MWCNTs/silica sol-gel matrix
A new and easy to fabricate voltammetric biosensor for acetaminophen determination was developed based on horseradish peroxidase (HRP) trapped between silica sol-gel film and multi-walled carbon nanotubes on glassy carbo...
One-Pot Synthesis of Tetracyanocyclopropane Derivatives Using Hexamethylenetetramine-Bromine (HMTAB)
Herein a direct method for synthesis of tetracyanocyclopropanes by the treatment of carbonyl compounds, malononitrile and hexamethylenetetramine-bromine (HMTAB) is described in the presence of catalytic amount of DABCO i...