TY - JOUR ID - 83694 TI - The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry JO - Advanced Journal of Chemistry, Section A JA - AJCA LA - en SN - 2645-7768 AU - Kumer, Ajoy AU - Sarker, Nuruzzaman AU - Paul, Sunanda AU - Zannat, Afroza AD - Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh AD - Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh AD - Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, Hathazari-3443, Bangladesh Y1 - 2019 PY - 2019 VL - 2 IS - 3 SP - 190 EP - 202 KW - HyperChem 8.0.10 KW - Cannabinoid KW - tetrahhdrocannabinol KW - QSAR KW - thermodynamic parameters KW - HOMO-LOMO KW - and NMR DO - 10.33945/SAMI/AJCA.2019.2.190202 N2 - 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, HUMO-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. UR - http://www.ajchem-a.com/article_83694.html L1 - http://www.ajchem-a.com/article_83694_d1587e691a2849d4688d9541be6fc429.pdf ER -