Abstract
The present study included the use of the approximate semi-experimental
method, the time-independent density function theory (unrestricted), the timedependent
density function theory, and Hartree-Fock method to calculate the
reaction pathway of the anti-inflammatory drug diclofenac with its common ionic
carriers (sodium and potassium). The basis sets used were STO-3G, 3-21G, 6-31G,
and 6-311G. The drug was studied with two new proposed carrier ions (lithium and
calcium) which were compared with common carriers. The calculations included the
optimized geometrical structure and some physical properties such as standard heat
of formation, dipole moment, total energies, and analytical spectra of IR, UV-VIS
and 1H NMR. The biological and toxicological activities and the nonlinear optical
(NLO) properties were also studied theoretically for the drug and for its proposed
and common carriers. All calculations were performed using Gaussian-09 program.
The results of the proposed carriers were compared with the common carriers in
terms of activation energies, transition states, and products. This study is considered
as a step to develop diclofenac prodrugs and find new carriers for diclofenac. The
proposed lithium showed a good result and a potential for use as a drug carrier. The
results also showed the convergence of the values of the common carriers (Na, K)
and those of the proposed carrier (Ca), with their preference over it.
method, the time-independent density function theory (unrestricted), the timedependent
density function theory, and Hartree-Fock method to calculate the
reaction pathway of the anti-inflammatory drug diclofenac with its common ionic
carriers (sodium and potassium). The basis sets used were STO-3G, 3-21G, 6-31G,
and 6-311G. The drug was studied with two new proposed carrier ions (lithium and
calcium) which were compared with common carriers. The calculations included the
optimized geometrical structure and some physical properties such as standard heat
of formation, dipole moment, total energies, and analytical spectra of IR, UV-VIS
and 1H NMR. The biological and toxicological activities and the nonlinear optical
(NLO) properties were also studied theoretically for the drug and for its proposed
and common carriers. All calculations were performed using Gaussian-09 program.
The results of the proposed carriers were compared with the common carriers in
terms of activation energies, transition states, and products. This study is considered
as a step to develop diclofenac prodrugs and find new carriers for diclofenac. The
proposed lithium showed a good result and a potential for use as a drug carrier. The
results also showed the convergence of the values of the common carriers (Na, K)
and those of the proposed carrier (Ca), with their preference over it.
Keywords
biological activity
DFT
Diclofenac Prodrug