title: Theoretical model to investigate the alkyl chain and anion dependent interactions of gemini surfactant with bovine serum albumin.
abstract: 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.
authors.affiliation: Department of Chemistry, ARSD College, University of Delhi, Delhi, India.
authors.forename: Vijay K
authors.initials: VK
authors.lastname: Vishvakarma
authors.affiliation: Department of Chemistry, MNNIT Allahabad, Uttar Pradesh, India.
authors.forename: Kamlesh
authors.initials: K
authors.lastname: Kumari
authors.affiliation: CIRBS, Jamia Millia Islamia, New Delhi, India.
authors.forename: Rajan
authors.initials: R
authors.lastname: Patel
authors.affiliation: Department of Computer Science, ARSD College, University of Delhi, Delhi, India.
authors.forename: V S
authors.initials: VS
authors.lastname: Dixit
authors.affiliation: Department of Chemistry, ARSD College, University of Delhi, Delhi, India. Electronic address: arsdchemistry@yahoo.in.
authors.forename: Prashant
authors.initials: P
authors.lastname: Singh
authors.affiliation: Department of Chemistry, MNNIT Allahabad, Uttar Pradesh, India.
authors.forename: Gopal K
authors.initials: GK
authors.lastname: Mehrotra
authors.affiliation: Department of Chemistry, University of Delhi, Delhi, India.
authors.forename: Ramesh
authors.initials: R
authors.lastname: Chandra
authors.affiliation: Department of Physics, ARSD College, University of Delhi, Delhi, India.
authors.forename: Anand Kumar
authors.initials: AK
authors.lastname: Chakrawarty
mesh_terms: D000818:Animals; D000838:Anions; D002417:Cattle; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D008958:Models, Molecular; D009525:Niacin / Q000031:analogs & derivatives* / Q000737:chemistry*; D011487:Protein Conformation; D012710:Serum Albumin, Bovine / Q000737:chemistry*; D013329:Structure-Activity Relationship; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D000838:Anions; D013501:Surface-Active Agents; D009525:Niacin; D012710:Serum Albumin, Bovine
keywords: Bovine serum albumin; Computational tools; Docking; Gemini surfactant; Screening