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Investigation of inclusion complex of metformin into selective cyclic peptides as novel drug delivery system: Structure, electronic properties, AIM, and NBO study via DFT
Author(s) -
Fakhari Shabnam,
Nouri Azita,
Jamzad Mina,
ArabSalmanabadi Samira,
Falaki Foujan
Publication year - 2021
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.202000304
Subject(s) - chemistry , natural bond orbital , metformin , density functional theory , intermolecular force , molecule , molecular dynamics , computational chemistry , stereochemistry , organic chemistry , medicine , diabetes mellitus , endocrinology
In this study, the density functional theory computational method is used to investigate the encapsulation process of metformin into three types of the cyclic peptides composed of eight serine (CP1), eight glycine (CP2), and four serine‐glycine (CP3) cyclic peptides as a new model in the process of drug delivery in the gas phase. The obtained results using the B3LYP/6‐31++G (d,p) method indicate that the complexes formed are energetically favored. Furthermore, results reveal that the drug encapsulation process is typically chemisorption. The natural bonding orbital analysis shows that the intermolecular interaction of the C2 complex (metformin/CP2) is stronger than the C1 (Metformin/CP1) and C3 (Metformin/CP3) complexes due to greater total charge transfer energy, and the C1 complex is found to be the most favored complex. The theory of atoms in molecule (AIM) method is used to analyze the nature of interactions in different molecular systems. The results show the investigated cyclic peptides as effective carriers of metformin in the nanomedicine field.