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

Author

KUMER, Ajoy, SARKER, Md. Nuruzzaman, and PAUL, Sunanda

Subjects
ILs,QSAR,HOMO,LUMO,and Vibrational Spectra, Biology, Biyoloji
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.

Published
2018

25. The prediction of thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium borate, phosphate, chloride and bromide Ionic Liquid: A DFT Study.

Author

Kumer, Ajoy, Paul, Sunanda, Sarker, Nuruzzaman, and Islam, Mohammad Jahidul

Subjects
DENSITY functional theory, FRONTIER orbitals, PHOSPHATES, HYDROPHOBIC compounds, FORECASTING
Abstract

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) is starting from 11.19 to 4.00, which means that their chemical reactions change as soon as an anion change is done. Biological activity of predictions given by QSAR calculation is forecasted. Where the value of all the LogP that is available is positive, which indicates hydrophobic, on the other hand, PIC50 calculations are found that all the values below 5 are biologically active. To identify these molecules, computational data is used to determine the vibrational spectrum and electronic spectrum. [ABSTRACT FROM AUTHOR]

Published
2019

37. Palladium-Catalyzed Intramolecular C-H Activation: A Synthetic Approach towards Polycyclic Aromatic Hydrocarbons.

Author

Paul, Sunanda, Jana, Rathin, and Ray, Jayanta K.

Subjects
*POLYCYCLIC aromatic compounds, *PHENANTHRENE, *PALLADIUM, *FLUOROHYDROCARBONS, *HYDROCARBONS
Abstract

A simple and convenient synthetic protocol for the construction of polycyclic aromatic hydrocarbons has been developed. A variety of phenanthrene, benzo[c]phenanthrene and chrysene derivatives was synthesized via Pd-catalyzed intramolecular C-H activation followed by acid-catalyzed water elimination. [ABSTRACT FROM AUTHOR]

Published
2010
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39. Tumour necrosis factor-α -308G/A polymorphism is associated with insulin secretory defects in Bangladeshi prediabetic/diabetic subjects.

Author

Hossain MM, Paul S, Das M, Saha T, Faruque MO, and Hassan Z

Abstract

Objectives: Tumour necrosis factor (TNF)-α, an adipocytokine, is closely linked to impaired glucose tolerance (IGT) and insulin resistance (IR) in type 2 diabetes (T2D) subjects. The relationship between the polymorphisms in the TNF-α gene and IR in Bangladeshi prediabetes and T2D subjects has not yet been fully identified. This study aims to reveal the association between TNF-α gene polymorphism and IR in hyperglycaemic patients of Bangladeshi origin., Methods: In our study, 106 IGT, 100 T2D, and 109 healthy subjects of Bangladeshi origin were recruited to identify the impact of TNF-α gene polymorphism at position -308 with a G>A transition using PCR and subsequent restriction fragment length polymorphism (RFLP)., Results: The -308G>A TNF-α genotype frequency distribution within the control, IGT, and T2D groups showed a significant association (χ 2  = 21.077; P  = 0.001), although allele frequency distribution within the groups showed a statistically non-significant difference (χ 2  = 1.696; P  = 0.091). β-cell functional deficiency (HOMA-B%) was observed to be significantly ( P  = 0.034) lower in subjects with a variant genotype. In addition, our results indicate that the study subjects' body mass index (BMI) and residence status were positively correlated ( P  ≤ 0.05) with -308G>A TNF-α gene polymorphism., Conclusions: Therefore, it can be concluded that -308G>A TNF-α gene polymorphism may have a causative relationship with lower insulin secretory capacity and higher BMI in Bangladeshi IGT and T2D populations, while the urban population's lifestyle might be associated with this polymorphism., (© 2021 The Authors.)

Published
2021
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