Encapsulation of Vitamin C in Sesame Liposomes: Computational and Experimental Studies

Abstract

An experimental and computational study was carried out for encapsulation of vitamin C in sesame, Sesamum indicum L., liposomes. Based on computational studies, the packing parameter (P) of sesame phospholipids was found to be 0.64 ± 0.09. This indicates that the molecular shape of sesame phospholipids is in the form of truncated cone and, in aqueous solution, it self-assembles to form liposomes. In the liposomes, no chemical interaction was observed between phospholipid molecules and vitamin C. However, medium-strength hydrogen bonds (Ei) from -87.6 kJ/mol to -82.02 kJ/mol with bond lengths ranging from 1.746 Å to 1.827 Å were formed between vitamin C and phospholipid molecules. Because of this weak interaction, vitamin C gets released easily from the inner regions of liposome. Empirical experiments were performed to confirm the computation outcomes, where sesame liposomes were found to encapsulate almost 80% of vitamin C in their interior cavities. During the 8 days storage, release of vitamin C occurred gradually from the liposome system, which signifies week interactions in the liposome membranes amongst phospholipid molecules and vitamin C.

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

“…Theoretically, research can be done using in-silico modeling, explicitly identifying the interactions between molecules. The computational analysis method is a systematic calculation using computer equipment that has been widely used to determine the properties of atoms or molecules [8][9]. One computational method that uses a quantum mechanical approach is Density Functional Theory (DFT).…”

Interaction of Phospholipid, Cholesterol, Beta-Carotene, and Vitamin C Molecules in Liposome-Based Drug Delivery Systems: An In Silico Study

“…Besides PC(C4), we also used PC(C6), PC(C8), and PC(C10) to investigate the infuence of diferent tail lengths on the interaction properties. Te point of interaction was as follows: (i) PC(C6), the O9 atom of phospholipid with the H85 atom of vitamin C and the H40 atom of phospholipid with the O72 atom of vitamin C; (ii) PC(C8), the O9 atom of phospholipid with the H97 atom of vitamin C and the H40 atom of phospholipid with the O84 atom of vitamin C; (iii) PC(C10), the O9 atom of phospholipid with the H109 atom of vitamin C and the H40 atom of phospholipid with the O96 atom of vitamin C. Te interaction energy (E i ) between molecules A and B is determined from the molecular association energy (E A,B ) and the sum of the energies of A and B (E A + E B ) [17,28,29], as in the following equation:…”

“…The interaction energy ( E i ) between molecules A and B is determined from the molecular association energy ( E A,B ) and the sum of the energies of A and B ( E A + E B ) [ 17 , 28 , 29 ], as in the following equation: …”

“…According to Figure 2, the interaction is formed through the active site of the phospholipid phosphate group and the cholesterol hydroxyl group with interaction energy (PC(C4)• • •Cholesterol) of −65.6775 kJ•mol −1 and a bond length (H 40 • • •O 60 ) of 1.731 Å. Te interaction is a hydrogen bond of moderate strength based on the interaction's energy and the bond's length. Te moderate strength is because noncovalent interactions, especially hydrogen bonds of moderate strength, have interaction energy of less than 20 kJ•mol −1 and bond lengths ranging from 1.5 to 3.0 Å [17,34,35]. A hydrogen bond is formed when dipole-dipole interaction occurs between a hydrogen atom polarly bonded to an electronegative atom such as N, O, or F. As an intermolecular force, hydrogen bonds are often stronger than ordinary dipoledipole, dispersion, and Van der Waals forces but weaker than covalent and ionic bonds.…”

“…Te liposomes used in drug delivery systems have been studied experimentally and computationally for polar and nonpolar drugs [12][13][14][15][16][17][18][19][20][21]. Computational studies on issues related to experimental studies can confrm or complement relevant data or information acquired experimentally or even simulate trials to conduct future experiments more efciently.…”