Volume 7 • Issue 1 • 1000149 J Nanomedine Biotherapeutic Discov, an open access journal ISSN: 2155-983X Research Article Open Access Journal of Nanomedicine & Biotherapeutic Discovery J o u r n a l o f N a n o m e d i c i n e & B i o t h e r a p e u t i c D i s c o v e r y ISSN: 2155-983X Kumar et al., J Nanomedine Biotherapeutic Discov 2017, 7:1 DOI: 10.4172/2155-983X.1000149 Keywords: iGemdock; Insulin; Gemini surfactants; Aggregation Introduction Insulin is a very popular protein and it is known as metabolic hormone. It has been synthesized and secreted from beta cells of pancreas of human being. Insulin plays an important role in opening of the cell in the body and permits the glucose to be used as an energy source. With increases in the glucose levels in the plasma of the blood, an increase in the uptake and metabolism by the pancreas beta cells has been observed and it leads the insulin secretion. Many diabetic patients are advised to take insulin so they can the level of sugar and can avoid complications caused [1-8]. Insulin is stored as granules and it consists of six units. They are loosely connected by various forces e.g. hydrophobic interaction. Different modifications in the structure of insulin have been made to affect insulin [9-21]. Insulin has the tendency to undergo for the structural transformation and results in aggregation and formation of insoluble insulin fibrils. It has been the most motivating and thoroughly studied problem. The absolute mechanism of the formation of the fibril is still unclear. Therefore, most popular methods for the stabilization of the insulin against fibrillation contribute to counteract associated insulin from being disassembled [2,9-13,22]. It is evident that the stabilization mechanism is consistent with the destabilising role attributed to hydrophobic surfaces [14-26]. In view of this, surfactants have interesting properties like their interfacial and bulkiness and used to stabilize various biomolecules. Conventional surfactant has a single hydrophobic tail connected to an ionic or polar head group, whereas a Gemini surfactant has in sequence a long hydrocarbon chain, an ionic group, a spacer, a second ionic group and another hydrocarbon tail. Gemini surfactants are considerably more surface-active than conventional surfactants. Terefore, insulin can be stabilized by using diferent types of Gemini surfactant. In the present work, authors hypothesized that addition of Gemini surfactants to insulin can suppressed the self-aggregation tendency by decreasing the hydrophobic interactions. In this study, authors studied the efects of Gemini surfactants on structural stability of the insulin using computational tools. Experimental Methodology Molecular interactions are useful for identifying lead compounds and understanding ligand binding mechanisms for a therapeutic target. Tese interactions are ofen inferred from a set of active compounds that were acquired experimentally. Docking program is most likely coupled the stages of structure based docking/screening and post- analyzing modules contain several components to make the screening/ analyzing procedure. Te iGEMDOCK is computational tools useful generates for protein compound interaction profles of electrostatic (E), hydrogen bonding (H), and Van der Waals interaction. It can sequentially be applied to four computational phases and it includes target and database preparation, molecular docking and post-docking analysis. If protein-ligand interactions have low energy (negative energy) indicates a stable system and thus a likely binding interaction [27-32]. Docking It is a powerful approach for structure based drug design and structural hypotheses, how the ligands interact with the target? Te ligand-protein docking is to predict the predominant binding modes of a ligand with a protein of known three-dimensional structure. Ligand preparation Gemini Surfactants (GS) were drawn using ChemDraw Ultra 12.0 and a library of 100 GS has been made as in Table 1 based on Figure 1. Tese iGEMDOCK do not accept 2D structures and takes only in MDL MOL, SYBYL MOL2 and PDB format. It is recommended Impact of Gemini Surfactants on the Stability of Insulin using Computational Tools Durgesh Kumar 1 , Prashant Singh 1 *, Ramesh Chandra 2 , Kamlesh Kumari 3 and Mukesh Kumar 4 , Mahendra Kumar Meena 5 1 Department of Chemistry, ARSD College, Delhi University, Delhi, India 2 Department of Chemistry, Delhi University, Delhi, India 3 Department of Zoology, DDU College, Delhi, India 4 Department of Chemistry, Sri Aurobindo College, Delhi University, Delhi, India 5 Department of Chemistry, Shivaji College, Delhi University, Delhi, India Abstract Herein, a theoretical model has been designed to study the aggregation behaviour of native bovine insulin using computational tools. Herein, self-association and aggregation of insulin in the presence of Gemini surfactant was investigated. The data showed the noteworthy interaction and stabilization of insulin due to the Gemini surfactants. Using Gemini surfactants having spacer of two carbons i.e., ethylene group, it was found that Gemini surfactant, 71 found to be best for the stabilization of insulin. This conclusion is based on the energy contributed due to hydrogen bonding, electrostatic interaction and Van der Waals interactions. Further, Gemini surfactant, 71 has been proven a better stabilizer when the results were compared with the reported ligands as in PDB fles (1ZNI, 2HR7 and 2OLY). Further, its comparison was done with conventional surfactants. It was found that Gemini surfactant, 71 is more potent than the conventional surfactants. *Corresponding author: Prashant Singh, Department of Chemistry, ARSD College, Delhi University, Delhi, India, Tel: +911124113436; E-mail: psingh@arsd.du.ac.in Received June 02, 2017; Accepted June 28, 2017; Published July 03, 2017 Citation: Kumar D, Singh P, Chandra R, Kumari K, Kumar M, et al. (2017) Impact of Gemini Surfactants on the Stability of Insulin using Computational Tools. J Nanomedine Biotherapeutic Discov 7: 149. doi: 10.4172/2155-983X.1000149 Copyright: © 2017 Kumar D, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.