Browsing by Author "Aramideh, M."

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Open Access
A computational molecular approach on chitosan vehicle for metformin
(ICC, 2019) Mirzaei, M.; Gülseren, Oğuz; Jafari, E.; Aramideh, M.
Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and, then, sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular complexs have been seen as the most powerful interacting systems among all complexes. N5 and N8 atoms of Met are very important atoms for interacting with Chit counterpart. Molecular parameters such as molecular orbital energies and dipole moments approved the effects of interations on both Chit and Met counterparts. Atomic scale quadrupole coupling constants demonstrated the effects of interactions on the electronic atomic sites. As a final remark, although the Chit could be used as a vehicle for Met; further investigations are still required to see what’s happening inside the molecular systems.
Open Access
DFT studies of graphene-functionalised derivatives of capecitabine
(Walter de Gruyter GmbH, 2017-10) Aramideh, M.; Mirzaei, M.; Khodarahmi, G.; Gülseren, O.
Cancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug design and delivery purposes. Within this work, the graphene (Gr)-functionalised derivatives of capecitabine (CAP), as a representative anticancer, have been studied based on density functional theory calculations. Two different sizes of Gr molecular models have been used for the functionalisation of CAP counterparts, CAP-Gr3 and CAP-Gr5, to explore the effects of Gr-functionalisation on the original properties of CAP. All singular and functionalised molecular models have been optimised and the molecular and atomic scale properties have been evaluated for the optimised structures. Higher formation favourability has been obtained for CAP-Gr5 in comparison with CAP-Gr3 and better structural stability has been obtained in the water-solvated system than the isolated gas-phase system for all models. The CAP-Gr5 model could play a better role of electron transferring in comparison with the CAP-Gr3 model. As a concluding remark, the molecular properties of CAP changed from singular to functionalised models whereas the atomic properties remained almost unchanged, which is expected for a carrier not to use significant perturbations to the original properties of the carried counterpart.