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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: PDOS,Electronic band structures,TDOS,GGA and Mg(BiO2)2
- چکیده:
- چکیده انگلیسی: The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconductor. The density of states and partial density of states were simulated for evaluating the nature of 5s, 4d for Mg, 6s, 4f, 5d, 6p for Bi and 2s, 2p for O atom for Mg(BiO2)2 to explain the transition of the electron due to hybridization. From the PDOS, it was illustrated that the d orbital of Bi atom responses for conducting the electronic holes.
- انتشار مقاله: 22-09-1398
- نویسندگان: Kamal Bikash Chakma,Ajoy Kumer,Unesco Chakma,Debashis Howlader,Md. Tawhidul Islam
- مشاهده
- 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: Molecular docking,Alzheimer's disease,Isoindoline-1,3-dione,PAK1,HOMO-LUMO,Fukui function,ADMET
- چکیده:
- چکیده انگلیسی: Background: The carcinogenic kinase PAK1 (p21-activated kinase 1) is associated with the progression of many disorders, including Alzheimer's disease, various cancers, type-2 diabetes and hypertension. Although few synthetic PAK1 inhibitors and herbal therapeutics, such as propolis and curcumin, are available in the market, a comprehensive remedy of PAK1 related ailments is still not studied in detail. Recently, several phthalimide-metal complexes (viz. Λ-FL172, Λ-FL411, called optically active octahedral ruthenium phthalimide complex) were shown as poor inhibition potency toward PAK1. However, for a full understanding of the inhibition of PAK1 about phthalimide analogues, this study has been designed.
Methods: This manuscript presents density functional theory (DFT) based computational approaches of aryl derivatives of phthalimide. The DFT was used to calculate the equilibrium geometries, thermodynamic analysis, dipole moment, polarizability, electrostatic potential map, Mulliken, Hirshfeld, NBO population analysis, frontier molecular orbital contribution, reactivity descriptor, Fukui function analysis of phthalimide derivatives. Molecular docking and ADMET prediction were also performed.
Result: The phthalimide derivatives were subjected to molecular docking studies, and binding affinities ranging from -7.3 to -7.7 kcal/mol against PAK1 kinase were determined. The docked ligands demonstrated stronger hydrogen bonding, electrostatic interactions, and hydrophobic interactions with PAK1 kinase. The magnitude of these contacts usually related with bond lengths and attraction forces. The derivatives with an elevated docking score were chosen against ADMET in silico, and they have an excellent oral bioavailability without observed carcinogenesis or mutagenicity affect.
Conclusion: These results reveal that these phthalimide derivatives might be potential inhibitors for the protein kinase PAK1.- انتشار مقاله: 20-04-1399
- نویسندگان: Mohammad Mazharol Hoque,Ajoy Kumer,Md. Sajib Hussen,Md Wahab Khan
- 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
- جایگاه : پژوهشی
- مجله: Advanced Journal of Chemistry-Section A
- نوع مقاله: Journal Article
- کلمات کلیدی: Band gap,Optical properties,SnWO4,Doping,DoS,PDOS
- چکیده:
- چکیده انگلیسی: In this work, the electronic band structures, total density of state, partial density of state, and optical properties were investigated using the first principle method for SnWO4 via generalized gradient approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The estimated band gap was found to be 0.557 eV which is supported for good semiconductor. The density of states and partial density of the states were simulated for evaluating the nature of 5s, 4d 5p for Sn, 6s, 4f, 5d for W and 2s, 2p for O atom for SnWO4. The optical properties for instance, conductivity, dielectric function, and the loss function were calculated. The main goal of this research study was to determine the Fe doping activity on the electronics structure and optical properties by 8%, and the band gap was recorded in 0.0 eV, showing as a superconductor. Regarding the optical properties, the loss function was decreased after doping.
- انتشار مقاله: 08-11-1398
- نویسندگان: Md Mahmud Hasan,Ajoy Kumer,Unesco Chakma
- مشاهده
- جایگاه : پژوهشی
- مجله: Advanced Journal of Chemistry-Section A
- نوع مقاله: Journal Article
- کلمات کلیدی: Electronic structure,Band gap,Density of states,Optical properties
- چکیده:
- چکیده انگلیسی: Electronic band structures, the total density of state, partial density of state and optical properties were investigated using first principle method for Ag2BiO3 via Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The band gap was found to be 0.490 eV which is supported for good semiconductor. The density of state and partial density of state were simulated for evaluating the nature of 5s, 4d for Ag, 6s, 4f, 5d, 6p for Bi and 2s, 2p for oxygen atom for Ag2BiO3 orbital travelling from the maximum valance band to minimum conduction band to explain the transition of electron due to hybridization. The optical properties including, absorption, reflection, refractive index, conductivity, dielectric function and loss function were calculated which can account for the superior absorption of the visible light. The key point of this research study was to determine the activity on electronics structure and optical properties for Fe doped by 12%. Regarding the band gap and optical properties, Ag2Bi0.88Fe0.12O3 can give more conductivity compared with that than of the Ag2BiO3,showing as a superconductor.
- انتشار مقاله: 08-10-1398
- نویسندگان: Unesco Chakma,Ajoy Kumer,Kamal Bikash Chakma,Md. Tawhidul Islam,Debashis Howlader
- مشاهده