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 84
- Downloads 0
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...
Adsorption of Cd(II) and Pb(II) Using Physically Pretreated Camel Bone Biochar
In this study low cost biochar adsorbent originated from camel bone was prepared by physically treatment, and examine the developed camel bone biochar for the removal of Cd2+ and Pb2+ from their solutions. The biochar ad...
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...
Caro's Acid-Silica Gel Catalyzed Regioselective Ring Opening of Epoxides with Indoles and Imidazoles under Solvent-Free Conditions
An efficient and facile procedure has been developed for the ring opening of epoxides with nitrogen heterocycles such as indole and imidazole in the presence of Caro's acid-silica gel (CA-SiO2) as catalyst in solventless...
Kinetics and Mechanism of Propane-1,3-diol Oxidation by Mn(VII) in Aqueous Medium
The oxidation of propane-1, 3-diol by potassium permanganate in aqueous solution was investigated at λmax 525 nm. The rate of the reaction was found to increase with increase in [KMnO4] and [Propane-1, 3-diol]. The react...