title: Molecular structure, spectroscopic assignments and other quantum chemical calculations of anticancer drugs - A review.
abstract: In many texts, both theoretical and experimental studies on molecular structure and spectroscopic assignments of anticancer medicines have been reported. Molecular geometry parameters have been experimentally obtained by x-ray structure determination method and optimized using computational chemistry method like density functional theory. In this review, we consider calculations based on density function theory at B3LYP/6-31G (d,p) and B3LYP/6-311++G (d,p) levels of theory. Based on optimized geometric parameters of the molecules, molecular structures (length of bonds, bond angles and torsion angles) and vibrational assignments have been obtained. Molecular stability and bond strength have been investigated by applying natural bond orbital (NBO) analysis. Other molecular properties such as mulliken population analysis, thermodynamic properties and polarizabitities of these drugs have been reported. Calculated energies of HOMO and LUMO show that charge transfer occurs in the molecular. Information about the size, shape, charge density distribution and site of molecular chemical reactivity has been obtained by mapping electron density isosurface of electrostatic and compared with experiment data.
authors.affiliation: Payame Noor University Department of Chemistry Tehran Iran.
authors.forename: A S
authors.initials: AS
authors.lastname: Ghasemi
authors.affiliation: Payame Noor University Department of Chemistry Tehran Iran.
authors.forename: M
authors.initials: M
authors.lastname: Deilam
authors.affiliation: Zabol University of Medical Sciences Zabol Medicinal Plants Research Center Zabol Iran javad.sharifirad@gmail.com.
authors.forename: J
authors.initials: J
authors.lastname: Sharifi-Rad
authors.affiliation: Payame Noor University Department of Chemistry Tehran Iran.
authors.forename: F
authors.initials: F
authors.lastname: Ashrafi
authors.affiliation: Shahid Beheshti University of Medical Sciences Pediatric Infections Research Center, Mofid Children Hospital Tehran Iran.
authors.forename: S M
authors.initials: SM
authors.lastname: Hoseini-Alfatemi
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000970:Antineoplastic Agents