International Research Journal of Engineering and Technology (IRJET)
e-ISSN: 2395 -0056
Volume: 04 Issue: 07 | July-2017
p-ISSN: 2395-0072
www.irjet.net
SPECTRAL CHARACTERISTICS AND MOLECULAR DOCKING STUDIES ON THE α-CD INCLUSION COMPLEXES OF 2-Methyl-4-nitrophenol And 4-Methyl-2-nitrophenol S.Lizy Roselet1, R.P. Steiny2, J.Prema Kumari3 Research Scholar, Department of Chemistry, Scott Christian College (Autonomous), Tamilnadu, India 2 Student, Department of Chemistry, Central University of Tamilnadu, Tiruvaarur, Tamilnadu, India 3 Associate Professor, Department of Chemistry, Scott Christian College (Autonomous), Tamilnadu, India ---------------------------------------------------------------------***--------------------------------------------------------------------1
Abstract - Nitrophenols are generally used as
property of including organic, inorganic and biological molecules in their cavities[4,5] Once the inclusion compound is formed, the stability of the guest molecules increases due to the binding forces (van der Waals attractions, hydrogen bonding, hydrophobic interactions, etc.) between the host (CDs) and guest molecules[6] The chemical properties of cyclodextrins combined with their non-toxic character to humans have led to their use in pharmaceuticals, as food additives as well as in the environmental de-contamination procedures of wastewater, aquifer, air, and soil [7,8]. Particularly cyclodextrins and their derivatives have been use to remove contaminations by the formation of inclusion complexes or to enhance the solubility of several compounds[9-12].
intermediates in the synthesis of dyestuffs, pharmaceutical products, pesticides and herbicides. They are highly toxic to animals and human community and of environmental concern. Inclusion of 2-Methyl-4-nitrophenol and 4-Methyl2-nitrophenol with α-Cyclodextrin may be considered as a safer means to separate the traces of these compounds present in the environment. The inclusion complexes prepared are characterized using different techniques. The inclusion complexes in solution state are characterized by UV-Visible spectrophotometer(UV-Vis) and fluorimetry. Inclusion complexes in solid state are characterised by Fourier Transform Infra Red Spectroscopy(FTIR)and Scanning Electron Microscopic(SEM) techniques and in virtual state by Molecular docking studies. The results obtained from molecular docking studies are found to be in good correlation with the results obtained through experimental methods. Therefore complexation of 2-Methyl4-nitrophenol and 4-Methyl-2-nitrophenol with -CD can be considered as a better option and suitable measure for separation of contaminants from the environment.
Nitrophenols belong to major organic pollutants that have been analysed in the environment [13]. Nitrophenols, coming from pesticide degradation products, car exhaust, and industrial waters are listed as pollutants with great potential toxicities of carcinogenesis, teratogenesis, and mutagenesis [14] because of their detriment and vast scale distribution in the ecological environment. It has been used in making dyes, wood preservatives, explosives, insect control substances, and photographic developer. It is released into the air, water and soil and environment from landfill leaks and accidental spills. Consequently, due to the harmful effects of these organic compounds, the waste waters containing them must be treated before being discharged to receiving water bodies. The secondary biological processes are commonly used for domestic and industrial waste water treatment, but their efficiency is not satisfactory at high pollutant concentration [15].
Key
Words: 2-Methyl-4-nitrophenol, 4-Methyl-2nitrophenol, inclusion complexes, α-Cyclodextrin, UVVisible spectrophotometer, fluorimetry, Molecular docking. 1. INTRODUCTION Cyclodextrins (CDs) are cyclic oligosaccharides consisting of 6, 7, and 8 units of 1, 4-linked glucose units, and are named as alpha (α), beta (β) and gamma (γ)-cyclodextrins respectively [1].They have internal cavities capable of forming complexes with hydrophobic organic molecules in aqueous solutions [2]. The inner diameters of the cavities are approximately 4.5A in α-CD, 7.0A in β-CD and 8.5A in γ-CD [3]. The CDs are capable of incorporating a high range of guest molecules based on hydrophobic and geometrical cavities. They have a toroidal shape with an internal hydrophobic surface and an external hydrophilic surface and they are acting as a host molecule. These cyclodextrins are well known as they form stable hostguest inclusion complexes which have the interesting
© 2017, IRJET
|
Impact Factor value: 5.181
2-Methyl-4-nitrophenol is suitable as a target compound in the study on measurement of methyl nitrophenol concentrations and stable isotope ratios in the atmospheric particulate matter [16] and as an internal standard in the determination of monoaromatic nitro compounds in atmospheric aerosols using spectrometry (HPLC/MS/MS) method [17]. It may also be used as a starting material in the synthesis of 2-bromo-4-nitro-6methylphenol [18] is used as intermediate in dyestuffs, pesticides etc. In order to assess the fate of 2-Methyl-4-
|
ISO 9001:2008 Certified Journal
| Page 2198