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 55
- Downloads 0
Validated UV-Spectrophotometric Method for the Simultaneous Estimation of Pyridoxine Hydrochloride and Doxylamine Succinate in Bulk and in Pharmaceutical Dosage Form
A new, simple, accurate, and sensitive UV ‐ Spectrophotometric absorbance correction method has been developed for simultaneous determination of Pyridoxine Hydrochloride and Doxylamine Succinate in bulk and in combined t...
Environmental Analysis of Arsenic in Water, Soil and Food Materials from Highly Contaminated Area of Alampur Village, Amjhupi Union, Meherpur
Bangladesh is a riverine country where arsenic bearing silt and sediments coming from Himalayas via different rivers (the Padma, Jamuna and Meghna) gets deposited in the groundwater aquifers at different locations of Ban...
Plasma concentration of cadmium, lead and chromium in smokers and nonsmokers in Tripoli, Libya: A comparative study
Tobacco products are known to contain some heavy metals that pose threats to smokers. In order to assess the role of smoking habits in increasing the plasma concentration of cadmium (Cd), chromium (Cr) and lead (Pb), a c...
Recovering Gas Flares from the 12th Gas Phase of the South Pars Gas Refinery
In this study, the economical value of flared gases in gas phase 12 gas refinery was investigated. The economy itself has been examined from two perspectives. The first view on the conversion of fired gases to electrical...
Carbon Paste Electrodes for Oxomemazine Hydrochloride: Fabrication and Evaluation
The evaluation of oxomemazine hydrochloride (OXCl) prepared in carbon paste electrodes is reported in detail. There are many practical techniques and experiments for electrode preparation one of them is mixing of the ion...