title: Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations.
abstract: FT-IR and FT-Raman spectra of bis[(E)-anthranyl-9-acrylic]anhydride were recorded and analyzed. The conformational behavior is also investigated. The vibrational wave numbers were calculated using density functional theory (DFT) quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in Infrared and Raman spectra. Potential energy distribution was done using GAR2PED program. The geometrical parameters are compared with related structures. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using Natural Bonding Orbital (NBO) analysis. The Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis are used to determine the charge transfer within the molecule. Molecular Electrostatic Potential (MEP) was performed by the DFT method. The calculated first hyperpolarizability of the title compound is comparable with the reported values of similar derivatives and is 4.23 times that of the standard nonlinear optical (NLO) material urea and the title compound and its derivatives are an attractive object for future studies of nonlinear optical properties. To evaluate the in silico antitumor activity of the title compound molecular docking studies were carried out against protein Bcl-xL. The (1)H-NMR spectrum is also reported.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Chemistry, Faculty of Science, United Arab Emirates University, Al Ain, Abu Dhabi, United Arab Emirates.
authors.forename: Thies
authors.initials: T
authors.lastname: Thiemann
authors.affiliation: Department of Chemistry, Faculty of Science, United Arab Emirates University, Al Ain, Abu Dhabi, United Arab Emirates.
authors.forename: Mariam
authors.initials: M
authors.lastname: Al-Azani
authors.affiliation: Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
authors.forename: Abdulaziz A
authors.initials: AA
authors.lastname: Al-Saadi
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: C
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Department of Physics, University College, Trivandrum, Kerala, India.
authors.forename: K
authors.initials: K
authors.lastname: Raju
authors.affiliation: Synthetic Organic Chemistry Laboratory, HSG University, Sagar, M.P., India.
authors.forename: Javeed Ahmad
authors.initials: JA
authors.lastname: War
authors.affiliation: Synthetic Organic Chemistry Laboratory, HSG University, Sagar, M.P., India.
authors.forename: S K
authors.initials: SK
authors.lastname: Srivastava
mesh_terms: D000577:Amides / Q000737:chemistry*; D000812:Anhydrides / Q000737:chemistry* / Q000494:pharmacology; D000873:Anthracenes / Q000737:chemistry* / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D017711:Nonlinear Dynamics; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration; D051020:bcl-X Protein / Q000037:antagonists & inhibitors*
chemical_list: D000577:Amides; D000812:Anhydrides; D000873:Anthracenes; D000970:Antineoplastic Agents; C494811:BCL2L1 protein, human; D051020:bcl-X Protein; C000610430:bis((E)-anthranyl-9-acrylic)anhydride
keywords: Anthracene; DFT; Docking; FT-IR; FT-Raman