International Journal of Bioinformatics and Biomedical Engineering
Articles Information
International Journal of Bioinformatics and Biomedical Engineering, Vol.1, No.3, Nov. 2015, Pub. Date: Nov. 5, 2015
Molecular Mechanics Studies of a Psychostimulating Agent, 2-[(Diphenylmethyl) Sulfinyl] Acetamide (Modafinil)
Pages: 256-262 Views: 2298 Downloads: 1025
[01] Amaku Friday James, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria.
[02] Otuokere Ifeanyi Edozie, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria.
[03] Igwe Kalu Kalu, Department of Vet, Biochemistry and Pharmacology, Michael Okpara University of Agriculture, Umudike, Nigeria.
2-[(Diphenylmethyl) sulfinyl] acetamide (modafinil), is a wake-promoting agent use for treatment of excessive daytime sleepiness in narcolepsy. Molecular mechanics studies of 2-[(diphenylmethyl) sulfinyl] acetamide (modafinil) was performed according to the Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. The molecular mechanics potential energy function were evaluated in terms of energies associated with bonded interactions (bond length, bond angle and dihedral angle) as well as non-bonded interactions (Vander Waals and electrostatic). Surfaces were created to visualize excited state properties such as highest occupied molecular orbital’s, lowest unoccupied molecular orbital’s and electrostatic potential (ESP) mapped density. The minimum potential energy was calculated by geometry convergence function by Argus Lab software. The most feasible position for the drug to interact with the receptor was found to be -108.034930 au (-67793.003600 kcal/mol). These results could help us in understating the drug-receptor interactions.
Modafinil, Molecular Mechanics, Arguslab Software, Molecular Mechanics
[01] Ballon, J.S. and Feifel, D.J. (2006). A systematic review of modafinil: Potential clinical uses and mechanisms of action. J. Clin Psychiatry, 67(556): 66.
[02] Tanganelli, S., de la Mora, M.P. (1995), Modafinil and cortical [gamma]-aminobutyric acid outflow. Modulation by 5-hydroxytryptamine neurotoxins, Eur J Pharmacol., 26:263 - 73.
[03] Lin, J.S. and Hou, Y. (1996) Potential brain neuronal targets for amphetamine-, methylphenidate-, and modafinil-induced wakefulness, evidenced by c-fos immunocytochemistry, Proc Natl Acad Sci U S A. 93(24): 14128–14133.
[04] Crowder, G.A. (1986). Conformational analysis of 3,3-dimethylhexane, Int. J. Rapid. Comm., 19(7): 783. - 789.
[05] Cramer, C.J. and Truhlar, D.G. (1992). AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution. Computer-Aided Mol. Design, 6: 629 – 666.
[06] Thompson, M. Argus Lab 4.0.1. Planaria software LLC, Seattle, W.A., (2004).
[07] Dunn, I.I.I. and Hopfinger, A.J. (1998). Drug Discovery, Kluwer Academic Publishers. 167-182.
[08] Cruciani, G., Clementi, S and Pastor, M. (1998). GOLP Eguided region selection. Perspectives in Drug Discovery and Design, 12-14(16): 71- 86.
[09] Dewar, M.J.S, Zoobisch, E.G, Healy, E.F and Stewart, J.J.P. (1985). AM1: A new general purpose quantum mechanical molecular model. J. Am. Chem. Soc. 107: 3902-3910.
[10] Simons, J., Jorgensen, P., Taylor, H and Ozment, J. (1983). Walking on potential energy surfaces. J. Phys. Chem. 87: 2745-2753.
[11] Csizmadia, I.G. and Enriz, R.D. (2001). Peptide and protein folding. J. Mol. Struct.-Theochem, 543 319 -361.
[12] Martin, Y.C. (1998). Perspective in drug discovery and design. Springer Publisher, USA, 12: 3 - 23.
MA 02210, USA
AIS is an academia-oriented and non-commercial institute aiming at providing users with a way to quickly and easily get the academic and scientific information.
Copyright © 2014 - American Institute of Science except certain content provided by third parties.