The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study
Journal Title: Advanced Journal of Chemistry-Section A (Theoretical, Engineering and Applied Chemistry) - Year 2019, Vol 2, Issue 4
Abstract
As the morpholine and morphine have been used all over the world as pain killer drugs even used in cancer treatment, so the morpholine is more demanding chemical molecule. In our work, the morpholine has included the addition of inorganic anions like nitrate and nitrite for forming morpholinium based Ionic Liquid. Their chemical properties, biochemical properties, and physio-chemical properties are evaluated using computational chemistry through the Density Functional Theory (DFT). The biological properties have been shown that biological activity in the designed ionic liquid for uses in new drug discovery. From QSAR study, the value of the LogP is 0.713 and 1.7 which indicates hydrophobic nature and PIC50 is -2.14 and -3.96 respectively. The nitrate and nitrite comparison have been highlighted through this work. From QSAR and PIC50, it is seen that due to the nitrate addition with morpholine is more biological activity than nitrite. On the other hand, the toxicity of nitrate is less than nitrite.
Authors and Affiliations
Mohammad Jahidul Islam, Ajoy Kumer, Md. Nuruzzaman Sarker, Sunanda Paul, Afroza Zannat
Keywords
Related Articles
- EP ID EP592169
- DOI 10.33945/SAMI/AJCA.2019.4.5
- Views 49
- Downloads 0
Synthesis and chemical modification of maleic anhydride copolymers with 2-amino ethyl benzoate groups
Maleic anhydride (MAN) copolymers with methyl methacrylate, ethyl methacrylate, methyl acrylate, ethyl acrylate, and butyl acrylate monomers at 1:3 mole ratios were synthesized by free radical polymerization in the prese...
Carbon Dioxide Electrochemical Reduction over Metal and Metal Free Nanostructures: Recent Progress and Future Perspective
Research in the area of electrocatalytic reduction of CO2 to value-added products has grown briskly in the past few decades. This is due to the increasing amount of CO2 in the atmosphere and a steady rise in global fuel...
Adsorption of Cd(II) and Pb(II) Using Physically Pretreated Camel Bone Biochar
In this study low cost biochar adsorbent originated from camel bone was prepared by physically treatment, and examine the developed camel bone biochar for the removal of Cd2+ and Pb2+ from their solutions. The biochar ad...
Preparation and biocompatibility evaluation of composite nanofibers with TiO2 nanoparticles
Medical device industry is growing at a very fast pace and a lot of activities have recorded over the past decade. Hence, it is very important the choice of blood compatible materials for use in the implants and medical...
Prediction of two-dimensional gas chromatography time-of-flight mass spectrometry retention times of 160 pesticides and 25 environmental organic pollutants in grape by multivariate chemometrics methods
A quantitative structure–retention relation (QSRR) study was conducted on the retention times of 160 pesticides and 25 environmental organic pollutants in wine and grape. The genetic algorithm was used as descriptor sele...