Investigation of inclusion complex of metformin into selective cyclic peptides as novel drug delivery system: Structure, electronic properties, AIM, and NBO study via DFT

Abstract

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.

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

“…A positive E (2) value signifies a stabilizing interaction, whereas anegative value signifies a destabilizing interaction [56]. This delocalization of electron density stabilizes the molecule by decreasing its energy.The formula for calculating the E (2) value [57], a measure of the donoracceptor interaction's potency, is as follows:…”

In Silico Studies and Design of Scrupulous Novel Sensor for Nitro Aromatics Compounds and Metal Ions Detection

“…Further Exploration of the global electronic descript such as hardness (η), chemical potential (μ), and Softness (S) through the Frontier molecular orbital (FMOs) difference i.e. The energy difference between HOMO and LUMO is of utmost importance for detailed understanding of chemical selectivity and reactivity in the concept of DFT [58][59][60][61]. The molecule with a larger energy gap lacks the possibility to proceed the electron in excited state which indicates the relative higher stability of the molecule [62].…”

Why Should Metformin Not Be Given in Advanced Kidney Disease? Potential Leads from Computer Simulations

“…To our knowledge, there has not been an MD study on the transport of metformin through this particular protein. In fact, there are a few examples of metformin simulations in the literature, either of the molecule itself or in solutions and biomacromolecular complexes. − The most recent example of a simulation study involving metformin was from Akçeşme et al ., where the authors presented the results of metformin and human organic cation transporter (hOCT 1–3) interactions. This investigation is the most relevant to ours, as it demonstrates a stable simulation of metformin and transport proteins.…”