Athra G. S. Computational Methods to Study properties of the medicinal compound, Tromantadine
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Abstract
Tromantadine is a drug commonly prescribed for curing herpes simplex virus. This medicine is also called Viru-Merz and Viru-Merz Serol. Tromantadine usually utilized to inhibit the penetration of the virus. To examine the biological activity of tromantadine, a theoretical study was achieved using the Gaussian software program 09. The geometrical arrangement and energy gap (ΔE) of this drug were determined by Density Functional Theory (DFT) on the best set 6-311++G. Moreover, Tromantadine properties were studied through the estimation of the HOMO and LUMO orbitals. In the molecular structure, the charge on every atom was established via atomic charge distribution. Additionally, structure of was analyzed by molecular electrostatic potential, which showed this compound structure posses a slight electronegativity.
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