Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods

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Rehab M. Kubba
mustafa mohammed Kadhim


In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactants, activation energies, and transition states to final products. The suggested prodrugs aim to improve the diclofenac carrier's properties and obtain new alternatives for the approved carriers theoretically.


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Kubba RM, Kadhim mustafa mohammed. Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods. Baghdad Sci.J [Internet]. 2021Dec.1 [cited 2021Dec.4];18(4):1249. Available from:


Eva A, Rana A, Majid H, Ivan H , Mustafa M. Aminotriazole derivative as anti-corrosion material for iraqi kerosene tanks: electrochemical, computational and the surface study. Chem. Sel. 2019; 4: 9883 -9892.

Al-Yassiri M ,Shanshal M J. Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrene molecule A Density Functional study. Eur. J. of Chem. 2015; 6(3), 261-269.

Dewar M ,Thiel W. The MNDO method. Approximations and parameters. J. of Amr. Chem. Society. 1977; 99: 4899-4907.

Santoro F, Jacqueline D. Vibrationally resolved absorption and emission spectra of di thiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical calculations. Comput. Mol. Sci. 2016; 6: 460–486.

Lichtenberger L, Phan T, Fang D, Dial E. Chemoprevention with phosphatidylcholine non-steroidal anti-inflammatory drugs in vivo and in vitro, Onc. Lett. 2018;15(5):6688–6694.

Rauk A. Orbital interaction Theory of Organic Chemistry 2th Edition Chapter 14 John Wiley & Sons: New York; 2001. 196-208.

Khawaja y , Karaman R. A Novel Mathematical Equation for Calculating the Number of ATP Molecules Generated From Sugars in Cells. Worl. J. of Pharma. Res. 2015; 4(4): 303-312.

Maier T.J, Janssen A, Schmidt R, Geisslinger G, Grösch S. Targeting the beta-catenin/APC pathway: A novel mechanism to explain the cyclooxygenase-2-independent anticarcinogenic effects of celecoxib in human colon carcinoma cells. FASEB J. 2005; 19; 1353–1355.

Karaman, R. Computationally Designed Prodrugs Based on Enzyme Models. Aperito J. of Drug Desi. and Pharm. 2015; 2: 111.

Abu-Jaish A, Mecca G, Jumaa S, Thawabteh A, Karaman R. Mefenamic acid Prodrugs and Codrugs- Two Decades of Development. Worl. J. of Pharma. Res. 2015; 4(6): 2408-2429.

Kubba R ,Abdullah H. Theoretical study of the vibration Frequencies and IR absorption intensities for tricyclobutabenzene compound with its heating energy cracking. Nat. J. of Chem. 2005; 18: 235-260.

Kubba R. Quantum Mechanical Calculations for Reaction Path of O-R Bond Breakage in Some of Cefpodoxime Prodrugs. Asia. J. of Chem. Sci. 2018; 30: 1291-1298.

Kubba R , Sallam A. Quantum mechanical investigations of R-O thermal bond rupture energies in some ampicilin prodrugs. Iq. J. of Sci. 2013; 54: 291-129.

Shirke S, Shewale S , Satpute M. Prodrug design: an overview. Intern. J. of Pharma. Chem. and Bio. Sci. 2015; 5(1): 232-241.

Karelson M , Lobanov V. Quantum chemical descriptors in QSAR/QSPR studies. Chem. Rev. 1996; 96: 1027–1043.

Kohn W , Sham L. Self-Consistent equations including exchange and correlation effects. Phys. Rev. 1965; 140: A1133.

Lewars E. Computational chemistry (Introduction to the theory and applications of molecular and quantum mechanics), 2th Edition, Canada; Chemistry Department Trent University Peterborough, Ontario 111. 2004.

Ericka C, George A, John A, Michael J , Jan M. Unrestricted coupled cluster and brueckner doubles variations of W1 theory. J. of Chem. Theo. and Compute. 2009;5(10):2687-2693.

Sayin K, Erkan S, Tastan M, ALagoz ST , Karakas D. Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag (I) and Pd (II) complexes. J. Mole. Struc. 2018; 18: 0022-2860.

Jean P, Antonio M, Olivier P, Claude G. Study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution. J. of Chem. Edu. 2005; 26: 1052–1062.

Shanshal M, Yusuf Q.A. C‐C and C‐H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab‐initio density functional theory study, Eur. J. of Chem. 2017; 8 (3): 288‐292.

Binkly J, Whiteside R, Krishnan R, Seeger R, Defrees D, Schlegel S et al. Quantum Chemistry Program Exchange Ind. Uni. Bloom. 1980. 406.

Pavan M, Worth A , Netzeva T. Comparative QSTR study using Semi-Empirical and first principle methods based descriptors for acute toxicity of diverse organic compounds to the fathead minnow joint. Res. Cent. Intern. J. of Mole. Sci. 2007; 8: 1265-1283.

Fatemeh M , Yasaman A. Synthesis and investigation of nonlinear optical properties of Para Red: Z-scan technique and quantum mechanical calculations. Mater. Sci.-Pol. 2018; 36(3): 445-451.