title: Surfactant-cobalt(III) complexes: The impact of hydrophobicity on interaction with HSA and DNA - insights from experimental and theoretical approach.
abstract: To develop surfactant-based metallodrugs, it is very important to know about their hydrophobicity, micelle forming capacity, their interaction with biomacromolecules such as proteins and nucleic acids, and biological activities. Here, diethylenetriamine (dien) and tetradecylamine ligand (TA) based surfactant-cobalt(III) complexes with single chain domain, [Co(dien)(TA)Cl2]ClO4(1) and double chain domain [Co(dien)(TA)2Cl](ClO4)2(2) were chosen to study the effect of hydrophobicity on the interaction with human serum albumin and calf thymus DNA. The obtained results showed that (i) single chain surfactant-cobalt(III) complex (1) interact with HSA and DNA via electrostatic interaction and groove binding, respectively; (ii) double chain surfactant-cobalt(III) complex (2) interact with HSA and DNA via hydrophobic interaction and partial intercalation, respectively, due to the play of hydrophobicity by single and double chain domains. Further it is noted that, double chain surfactant-cobalt(III) complex interact strongly with HSA and DNA, compared single chain surfactant-cobalt(III) complex due to their more hydrophobicity nature. DFT and molecular docking studies offer insights into the mechanism and mode of binding towards the molecular target CT-DNA and HSA. Hence, the present findings will create new avenue towards the use of hydrophobic metallodrugs for various therapeutic applications.
authors.affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamilnadu, India.
authors.forename: Selvakumar
authors.initials: S
authors.lastname: Veeralakshmi
authors.affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamilnadu, India.
authors.forename: Gopal
authors.initials: G
authors.lastname: Sabapathi
authors.affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamilnadu, India; Department of Physical Chemistry, School of Chemical Sciences, University of Madras (Guindy Campus), Chennai 600025, Tamilnadu, India.
authors.forename: Selvan
authors.initials: S
authors.lastname: Nehru
authors.affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamilnadu, India. Electronic address: venuvanalingam@yahoo.com.
authors.forename: Ponnambalam
authors.initials: P
authors.lastname: Venuvanalingam
authors.affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamilnadu, India. Electronic address: arunasurf@yahoo.com.
authors.forename: Sankaralingam
authors.initials: S
authors.lastname: Arunachalam
mesh_terms: D000818:Animals; D002417:Cattle; D003035:Cobalt / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D062105:Molecular Docking Simulation; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012709:Serum Albumin / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D012709:Serum Albumin; D013501:Surface-Active Agents; D003035:Cobalt; D004247:DNA; C427203:calf thymus DNA
keywords: DFT and molecular docking; Electrostatic and hydrophobic interactions; Groove binding and partial intercalation; HSA and DNA binding; Hydrophobicity; Surfactant-cobalt(III) complexes