THE SIMULATING STUDY OF HOMO, LUMO, THERMO PHYSICAL AND QUANTITATIVE STRUCTURE OF ACTIVITY RELATIONSHIP (QSAR) OF SOME ANTICANCER ACTIVE IONIC LIQUIDS

Year 2019, Volume: 3 Issue: 1, 1 - 10, 01.06.2019

Ajoy Kumer , Md. Nuruzzaman Sarker , Sunanda Paul

Abstract

Cancer is one of the pathologies and trouble diseases in the present time, and the first time anti-tumor activity of phosphonium and ammonium-based ILs (ILs) has been studied in view of computational chemistry. The thermo-chemical, chemical reactivity and biological interaction of most expected phosphonium and ammonium cations ILs is considered under theoretical study by HyperChem 8.010. Some thermodynamic parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation and QSAR properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass, and reactivity properties of molecule like HOMO,  LUMO, HUMO-LUMO gap, ionization potential and electron affinity were determined using the HyperChem 8.0.10 program. To  optimize the IL molecules, the tributylmethylphosphonium cation  were chosen as anticancer active with tri-(pentafluroethyl)flurophosphate, tetrafluoroborat, tetrafluorphosphate and chloride to obtain phosphonium ILs IL-01, IL02, ILO3 and IL04 respectively. The computed QSAR parameters have a significant role in estimation the biological activity and metabolism action in the human body when these are entered in the body using as the anticancer drug or therapy.

Keywords

ILs, QSAR, HOMO, LUMO, and Vibrational Spectra

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