TY - JOUR ID - 92300 TI - A computational molecular approach on chitosan vehicle for metformin JO - Eurasian Chemical Communications JA - ECC LA - en SN - 2717-0535 AU - Mirzaei, Mahmoud AU - Gulseren, Oguz AU - Jafari, Elham AU - Aramideh, Mehdi AD - Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran AD - Department of Physics, Bilkent University, Ankara, Turkey AD - Department of Medicinal Chemistry, Isfahan University of Medical Sciences, Isfahan, Iran Y1 - 2019 PY - 2019 VL - 1 IS - 4 SP - 334 EP - 343 KW - Chitosan KW - Metformin KW - Density functional theory KW - molecular vehicle DO - 10.33945/SAMI/ECC.2019.4.2 N2 - 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 sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular complex have been seen as the most powerful interacting systems among all complexes. N5 and N8 atoms of Met are very much 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; but further investigations are still required to see what’s happening inside the molecular systems. UR - https://www.echemcom.com/article_92300.html L1 - https://www.echemcom.com/article_92300_08006cc8edf0a2983a3aad9c7242502a.pdf ER -