Theoretical model to investigate the alkyl chain and anion dependent interactions of gemini surfactant with bovine serum albumin.

Surfactants are used to prevent the irreversible aggregation of partially refolded proteins and they also assist in protein refolding. We have reported the design and screening of gemini surfactant to stabilize bovine serum albumin (BSA) with the help of computational tool (iGEMDOCK). A series of gemini surfactant has been designed based on bis-N-alkyl nicotinate dianion via varying the alkyl group and anion. On changing the alkyl group and anion of the surfactant, the value of Log P changes means polarity of surfactant can be tuned. Further, the virtual screening of the gemini surfactant has been carried out based on generic evolutionary method. Herein, thermodynamic data was studied to determine the potential of gemini surfactant as BSA stabilizer. Computational tools help to find out the efficient gemini surfactant to stabilize the BSA rather than to use the surfactant randomly and directionless for the stabilization. It can be confirmed through the experimental techniques. Previously, researcher synthesized one of the designed and used gemini surfactant to stabilize the BSA and their interactions were confirmed through various techniques and computational docking. But herein, the authors find the most competent gemini surfactant to stabilize BSA using computational tools on the basis of energy score. Different from the single chain surfactant, the gemini surfactants exhibit much stronger electrostatic and hydrophobic interactions with the protein and are thus effective at much lower concentrations. Based on the present study, it is expected that gemini surfactants may prove useful in the protein stabilization operations and may thus be effectively employed to circumvent the problem of misfolding and aggregation.

Di-aqua-bis-(nicotinamide-κN (1))bis-(thio-cyanato-κN)nickel(II).

In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the Ni(II) ion is located on an inversion center and is coordinated in a distorted octa-hedral environment by two N atoms from two nicotinamide ligands and two water mol-ecules in the equatorial plane, and two N atoms from two thio-cyanate anions in the axial positions, all acting as monodentate ligands. In the crystal, weak N-H⋯S hydrogen bonds between the amino groups and the thio-cyanate anions form an R 4 (2)(8) motif. The complex mol-ecules are linked by O-H⋯O, O-H⋯S, and N-H⋯S hydrogen bonds into a three-dimensional supra-molecular structure. Weak π-π inter-actions between the pyridine rings is also found [centroid-centroid distance = 3.8578 (14) Å].