Urinary tract anti-infectious potential of DFT-experimental composite analyzed ruthenium nitrosyl complex of N-dehydroacetic acid-thiosemicarbazide

• Main Authors: Jan Mohammad Mir, N. Jain, P.S. Jaget, W. Khan, P.K. Vishwakarma, D.K. Rajak, B.A. Malik, Ram C. Maurya
• Format: Article
• Language: English
• Published: Elsevier 2019-01-01
• Series: Journal of King Saud University: Science
• Online Access: http://www.sciencedirect.com/science/article/pii/S1018364717304251

Urinary tract infections (UTIs) are counted among serious health problems affecting large number of people each year. UTIs are the second most common infections. This paper reports the synthesis of a novel nitrosyl complex of Ru(II) that has been found effective against some selected gram negative bacteria, E. coli and Pseudomonas. It has been found that the activity was pronounced more against Pseudomonas than E. coli. Hence, the complex may be seen effective agent against UTI. On characterizing the complex by virtue of combined experimental-DFT scope, a suitable octahedral structure has been suggested. Molecular specification under B3LYP functional, LanL2DZ basis set for Ru atom and 6–31g(d,p) for all other atoms were employed. Electron density plots and geometrical optimization were the main theoretical insights. Elemental analysis, mass spectrometry, NMR, FT-IR, UV-vis, cyclic voltammetry and TGA were the characterization techniques made comparable to computed data. From overall study it may be culminated that both the experimental and theoretical outcomes have been found in good agreement with each other. Keywords: DFT, Ru(II), NO, UTI