Ramalingam Parthasarathi

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The toxicological structure-activity relationships are investigated using conceptual DFT based descriptors like global and local electrophilicities. In the present work the usefulness of electrophilicity in predicting toxicity of several polyaromatic hydrocarbons (PAH) is assessed. The toxicity is expressed through biological activity data (pIC50) defined(More)
Acid-base dissociation constants (pK(a) values) are important in understanding the chemical, environmental and toxicological properties of molecules. Though various methods have been developed to predict pK(a) by experimental and theoretical models, prediction of pK(a) is still complicated. Hence, a new approach for predicting pK(a) using the group(More)
The purpose of this study is to probe the suitability of DFT based chemical reactivity parameter, electrophilicity index as a possible biological activity descriptor in the development of QSAR. Testosterone derivatives with activity described in terms of various biological activity parameters and the estrogen derivatives by relative binding affinity (RBA)(More)
Studies on the structure and stability of peptides and proteins during l-->d configurational change are certainly important for the designing of peptides with new biological activity and protein engineering. The l-->d amino acid (d AA) changes have been observed in aged proteins such as collagen. Hence, in this study, an attempt has been made to explore the(More)
The logarithmic n-octanol/water partition coefficient (logK(ow)) is an important property for pharmacology, toxicology and medicinal chemistry. Quantitative structure-property relationship (QSPR) model for the lipophilic behaviour (logK(ow)) of the data set containing 133 polychlorinated biphenyl (PCB) congeners is analyzed using the conceptual density(More)
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand and Toro-Labbé, (J. Phys. Chem. A 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between nucleophilic (omega(k)+) and(More)
The hydrogen-bonding (H-bonding) interactions in alpha-helical and beta-sheet model peptides have been studied by using the atoms-in-molecule (AIM) approach. The relative importance of NH...O and CH...O H-bonding interactions in the different secondary elements such as alpha-helix, parallel, and antiparallel beta-sheets have been assessed. The electron(More)
The new mixed ligand complex [Ru(5,6-dmp)2(dppz)]Cl2 [5,6-dmp = 5,6-dimethyl-1,10-phenanthroline, dppz = dipyrido[3,2-a:2',3'-c]phenazine] has been isolated and its DNA-binding properties studied by employing UV-visible (UV-Vis), steady-state and time-resolved emission and circular dichroism spectral methods, viscometry, thermal denaturation and(More)
The search for the best quantitative structure-activity relationship (QSAR) models in ecotoxicology is an ever-topical research activity. Hence, the development of new descriptors and applying them successfully in QSAR studies seems demanding in ecotoxicology. In the present work, group philicities are utilized for the first time in QSAR analysis for(More)
Two new ruthenium(II) complexes [Ru(bpy)(2)(HBT)](2+) (1) and [Ru(phen)(2)(HBT)](2+) (2) (bpy=2,2'-bipyridine; phen=1,10-phenanthroline; HBT=11H, 13H-4, 5,9,10,12,14-hexaaza-benzo [b] triphenylene) have been synthesized and characterized by elemental analysis, mass spectra, (1)H NMR and cyclic voltammetry. The DNA binding property of the two complexes has(More)