Synthesis, physicochemical characterization and structural studies of new Schiff base ligand and its metal (II) complexes: In silico molecular docking analysis, antimicrobial activity and cytotoxicity. (3rd October 2018)

• Record Type: Journal Article
• Authors: Vidya Rani, Chandrasekhar; Kesavan, Mookkandi Palsamy; Vinoth Kumar, Gujuluva Gangatharan; Jeyaraj, Moses Joshua Daniel; Rajesh, Jegathalaprathaban; Rajagopal, Gurusamy
• Is Part Of: Applied organometallic chemistry. Volume 32:Number 12(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-10-03
• Subjects: antimicrobial activity -- cytotoxicity -- in silico docking analysis -- metal (II) complexes -- Schiff base ligand; Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.4538
• Languages: English
• ISSNs: 0268-2605

Abstract

Abstract : A new Schiff base ligand, namely 2‐((4‐(diethylamino)phenylimino)methyl)‐4, 6‐di‐ tert ‐butylphenol (HL), and its derived metal (II) complexes [Cu (L)2 ] (1 ), [Co (L)2 ] (2 ) and [Zn (L)2 ] (3 ) have been synthesized and characterized using various physicochemical techniques. Single‐crystal X‐ray diffraction studies confirm the structure of newly synthesized HL and complex 2 . Density functional theory analysis was used to investigate their electronic structures and properties. In silico docking analysis revealed that complex 1 has significant DNA binding ability (atomic contact energy of −1008.26 kcal mol −1 ) and complex 2 has a greater affinity with human serum albumin (binding energy of −901.61 kcal mol −1 ). Complex 2 reveals the highest antimicrobial activity against both fungi and bacteria, whereas complex 1 shows greater cytotoxicity (IC50 = 14.3 ±0.9 μg ml −1 ) to MCF‐7 cancer cells. Abstract : The synthesis and structural characterizations of new Schiff base ligand HL and its metal (II) complexes 1 –3 are reported. Complex 1 showed significant binding ability with DNA and complex 2 exhibited greater affinity with HSA. Consequently, complex 2 revealed the highest antimicrobial activity and complex 1 promising cytotoxicity against MCF‐7 cancer cells.