در هنگام جستجو کلمه در قسمت عنوان میتوانید کلمات مورد جستجو را با کاراکتر (-) جدا کنید.
کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: HOMO,LUMO,QSAR,Vibrational spectroscopy,and UV visible spectrum
- چکیده:
- چکیده انگلیسی: 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.
- انتشار مقاله: 07-04-1398
- نویسندگان: Ajoy Kumer,Sunanda Paul,Md. Nuruzzaman Sarker,Mohammad Jahidul Islam
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of Advanced Biological and Biomedical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: QSAR,DFT,Morpholine,HOMO- LUMO,and Vibrational spectroscopy
- چکیده:
- چکیده انگلیسی: The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo propionate were taken for optimization. Some thermodynamic and thermophysical properties such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, and heat of formation were calculated using DFT method and make a comparative effect for halogen atoms activity on anion. The free energy, binding energy, and heat of formation were the highest on morphonium trifluro propionate (IL02) and the second is on tribromo propionate (IL04). Quantitative Structure Activity Relationship (QSAR) like charge density, surface area grid, volume, LogP, polarizability, refractivity, and molecular mass were simulated and recorded, from which the biological activity was calculated. The chemical reactivity like HOMO, LUMO, HOMO-LUMO gap, ionization potential, hardness, softness electronegativity and electron affinity were calculated. The vibrational spectroscopy and UV spectroscopy data provide them the identification and characterization. To sum up, the thermophysical properties are highly affected by trifluro propionate anion then tribromo propionate, trichloro propionate, and propionate respectively. On the other hand, the chemical reactivity increases in order IL04, IL03, IL02, IL01 but biological activity is inversely changed.
- انتشار مقاله: 04-04-1398
- نویسندگان: Sunanda Paul,Ajoy Kumer,Md. Nuruzzaman Sarker,Mohammad Jahidul Islam
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of Advanced Biological and Biomedical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: QSAR,DFT,Morpholine,HOMO- LUMO,and Vibrational spectroscopy
- چکیده:
- چکیده انگلیسی: The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo propionate were taken for optimization. Some thermodynamic and thermophysical properties such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, and heat of formation were calculated using DFT method and make a comparative effect for halogen atoms activity on anion. The free energy, binding energy, and heat of formation were the highest on morphonium trifluro propionate (IL02) and the second is on tribromo propionate (IL04). Quantitative Structure Activity Relationship (QSAR) like charge density, surface area grid, volume, LogP, polarizability, refractivity, and molecular mass were simulated and recorded, from which the biological activity was calculated. The chemical reactivity like HOMO, LUMO, HOMO-LUMO gap, ionization potential, hardness, softness electronegativity and electron affinity were calculated. The vibrational spectroscopy and UV spectroscopy data provide them the identification and characterization. To sum up, the thermophysical properties are highly affected by trifluro propionate anion then tribromo propionate, trichloro propionate, and propionate respectively. On the other hand, the chemical reactivity increases in order IL04, IL03, IL02, IL01 but biological activity is inversely changed.
- انتشار مقاله: 04-04-1398
- نویسندگان: Sunanda Paul,Ajoy Kumer,Md. Nuruzzaman Sarker,Mohammad Jahidul Islam
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of Advanced Biological and Biomedical Research
- نوع مقاله: Journal Article
- کلمات کلیدی: HOMO,LUMO,QSAR,Palladium (II),Vibrational spectroscopy and Electronic spectroscopy
- چکیده:
- چکیده انگلیسی: As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher anticancer activity against different cancer cell that is why the different amine ligands are considered under theoretical study by the method of density functional theory (DFT) to make a new molecule. Some thermo-physical parameter was conducted such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, the heat of formation. On the other hand, the chemical reactivity properties like occupied Molecular Orbital Highest (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness and electron affinity, and biological properties like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass were calculated using the DFT method. To make comparative biological properties, different anions such as chloride, nitrate, hydroxide, carbonate and sulfate ions were used as homogeneous and heterogeneous adding.
- انتشار مقاله: 22-12-1397
- نویسندگان: Mohammad Jahidul Islam,Md. Nuruzzaman Sarker,Ajoy Kumer,Sunanda Paul
- مشاهده
- جایگاه : پژوهشی
- مجله: Chemical Methodologies
- نوع مقاله: Journal Article
- کلمات کلیدی: Morphine,QSAR,DFT,electric field
- چکیده:
- چکیده انگلیسی: Due to the great number of medicinal application of morphine in drugs, the morphonium chloride (IL01) and morphonium nitrous (IL02) were investigated using the computational method to assess their biological activity. The quantitative structure activity relationship (QSAR) parameters for instance, charge density, surface area grid, volume, LogP, polarizability, refractivity, and molecular mass were demonstrated through the density functional theory (DFT) for simulation as well as the chemical reactivity like HOMO, LUMO, and HOMO, LUMO gap were also calculated. In addition, the most important thermodynamic properties such as entropy and heat of capacity were calculated using DFT method. The values of the initial entropy and heat of capacity were zero without applying temperature. At 273 K, the entropy and heat of the capacity are 0.117, 0.113, and 0.062, 0.055 kcal/mol-deg for IL01 and IL02, respectively, which finally increased by 0.177, 0.162 and 0.120, 0.099 kcal/mol-deg at 523 K. When electric field was applied on IL01, and IL02, the entropy was decreased by 32.47% and 2.65% whereas the heat of capacity was decreased by 79.03% and 1.81%, respectively. Finally, in same electric field with increasing temperature, the entropy was enhanced by 16.45% and 45.45% besides the heat of capacity was increased about 100% at 523 K and IL02 was found to be less response compared with that of the IL01 at low temperature for electric filed but almost similar response at high temperature.
- انتشار مقاله: 23-12-1398
- نویسندگان: Ajoy Kumer,Mohammad Jahidul Islam,Sunanda Paul
- مشاهده