Basha Asif - Profile on Academia.edu (original) (raw)
Papers by Basha Asif
Analytical Chemistry Letters, 2021
Analytical Chemistry Letters, 2021
Electronic properties (in different solvents), spectroscopic progression and evaluation on 4-morpholinepropane sulfonic acid along with molecular docking analysis
Journal of Molecular Liquids, 2021
Anti-microbial activity, molecular profiling, electronic properties and molecular docking investigations of 5–[1-hydroxy–2–(isopropylamino)ethyl] benzene–1,3–diol
Journal of Molecular Structure, 2022
Abstract This study was carried out to evaluate the of 5-[1-hydroxy–2–(isopropylamino)ethyl]benze... more Abstract This study was carried out to evaluate the of 5-[1-hydroxy–2–(isopropylamino)ethyl]benzene-1,3-diol (5H2IB3D) was characterized by FT-IR, FT-Raman, UV, 1H NMR and 13C NMR spectral analysis. The optimized molecular geometry, the vibrational wave numbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory (DFT) B3LYP method with 6–311++G(d,p) basis set. The detailed interpretation of the vibrational spectra was assigned by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the headline molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. Wave functional study like electron localization function (ELF) and localized orbital locator (LOL) are analyzed. Moreover, Drug likeness properties of 5H2IB3D are predicted. To study the biological activity of the investigation of the headline molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with cardiovascular analeptic proteins.
Structural, spectral, electronic and optical investigations of D-(-)-alpha-Phenylglycine: protease kinase inhibitor
Spectroscopy Letters, 2021
Abstract The structural and biological mechanism of a drug material was investigated by spectrosc... more Abstract The structural and biological mechanism of a drug material was investigated by spectroscopic techniques and molecular modeling methods. The experimental spectroscopic techniques, namely Fourier Transform Infrared and Fourier Transform Raman spectroscopies are recorded for the structural confirmation and were also compared with computed values. The stability of the compound, the intermolecular and intra molecular interactions is studied using the density functional theory tool Gaussian 16 W. The optimized molecular geometry, vibrational wavenumbers, infrared intensities, and Raman scattering activities are calculated. Natural Bond Orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. The Time dependent-Density functional theory is used to evaluate the excitations between different energy levels, the interpretation which affords good information about D-(-)-alpha-Phenylglycine’s electronic properties with different solvation effects. Reactive sites were also analyzed using topological studies. To explore the biological activities docking studies of D-(-)-alpha-Phenylglycine is performed with Prolactinoma and hyperprolactinemia diseases.
Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis
Journal of Molecular Liquids, 2021
Abstract The structural parameter, electron behaviour, wave function, and biological properties o... more Abstract The structural parameter, electron behaviour, wave function, and biological properties of N-[4-(Ethylsulfamoyl)phenyl]acetamide are investigated using the Gaussian 16 W DFT tool. In the solvent phase, optimised geometrical properties, wave functional properties such as electron localization functions, and inter molecular interaction (NCI) analysis, reduced density gradient are investigated in a polar aprotic liquid. From HOMO-LUMO orbital’s band gap energy are determined in water and DMSO. From MEP analysis in polar (protic) and polar (aprotic) liquids the evidence about reactivity of the compound is analysed. By using, NBO method intra molecular interactions are studied and the charge transfer energies are explained. Vibrational spectroscopic assignment for title compound is determined by quantum computation. Furthermore, the properties of the drug mechanism ADMET and mol inspiration values are predicted. Finally, a molecular docking study is carried out to investigate the fungal and cancer activities of the headline compound.
Vibrational spectra and Wavefunction investigation for antidepressant drug of Amoxapine based on quantum computational studies
Chemical Data Collections, 2021
Abstract The title compound, Amoxapine was examined by the computational calculation using the de... more Abstract The title compound, Amoxapine was examined by the computational calculation using the density functional theory (DFT) with B3LYP method and 6–311++G(d,p) as the basis set. The optimized molecular structure of AMX were analyzed and its geometric parameters were calculated. The Frontier molecular orbital energy conclusion shows that there is a good charge exchange developed within the molecule. Donor-acceptor interactions were determined using NBO analysis method. The Fukui function and Molecular Electrostatic Potential (MEP) and Hirshfeld studies were carried out to analyze the surface of the molecule. The hyperpolarizability computation shows that AMX has desirable NLO property. ELF and LOL computation were carried to calculate the probability of electron density at bonding and antibonding sites. Thermodynamic properties of the title compound were closely examined at different temperatures. The paper further explains that the Drug likeness and molecular docking studies.
Journal of Molecular Structure, 2015
Structural, spectral elucidation, wavefunctional properties, natural bond orbitals, and molecular docking analysis of synthesized 1-phenyl-3(4-methoxyphenyl)-2-propenone: protease kinase inhibitor
Spectroscopy Letters, 2021
Abstract In this present work, structural, spectral, and electronic properties of newly synthesiz... more Abstract In this present work, structural, spectral, and electronic properties of newly synthesized 1-phenyl-3(4-methoxyphenyl)-2-propenone compounds are examined by making the use of the density functional theory Gaussian 16 W tool. Optimized structural parameters, topological properties (Electron localization function and Localized orbital locators) are investigated in the aqueous phase. Experimental spectroscopic (Fourier transform infrared spectroscopy and Fourier transform Raman spectroscopy) investigation and quantum chemical analysis are performed on the title compound. Non-covalent interaction analysis is performed in different solutions. Bandgap energies are calculated from molecular orbital energies in various solvent atmospheres. Electrophilic site strength of headline compound is identified and analyzed from molecular electrostatic potential surface and Mulliken atomic charges analysis in different polar and non-polar liquids. Experimental and theoretical chemical shift values are recorded and predicted in a nonpolar solvent by Nuclear magnetic resonance spectral investigation. Hyperconjucative interactions are studied from the natural bond orbitals method. Drug likeness and mol inspiration properties are calculated. Moreover, a Molecular docking study is performed with breast cancer and anti-malarial receptors.
Ankara Universitesi Eczacilik Fakultesi Dergisi, 2021
Objective: In medicinal chemistry, biochemical research and the drug distribution mechanism are c... more Objective: In medicinal chemistry, biochemical research and the drug distribution mechanism are crucial. Many common illnesses are caused by bacteria and viruses.The findings of this analysis may be very beneficial to the pharmacy and drug development processes. Material and Method: Experimental UV-Vis spectroscopy was recorded and compared with the computed results. Reactive sites are analyzed using molecular electrostatic potential and dual descriptor's analysis. Toxicity and druglikeness parameters are explored. Docking study was performed using Autodock tool software. Result and Discussion: Calculated C11-O19 bond length value is found as 1.226. Calculated band gap energy from molecular orbitals is 4.39 eV. Experimentally recorded and computationally predicted UV-VIS spectrum values are comparable with the biomaterial. Binding energy is computed as-6.18 and-5.36 from PL interaction studies. Hydrogen bonds are found between the title ligand and bacterial, viral protein receptors.
Experimental spectra, electronic energies (liquid and gaseous phases) quantum computational strategies and potential biological activity studies of (1E, 4E)-1, 5-bis (4-methoxyphenyl) penta-1,4-dien-3-one: An antiviral agent
Journal of Molecular Liquids, 2022
Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3,4-dichlorophenyl)imino]methyl} benzene-1,2-diol
Journal of Molecular Liquids
Abstract In this present work, structural, wave functional and electronic properties of 3-{(E)-[-... more Abstract In this present work, structural, wave functional and electronic properties of 3-{(E)-[-(3,4-dichlorophenyl)imino]methyl}benzene-1,2-diol are investigated by utilizing Gaussian 16W density functional theory tool. Optimized geometrical properties, wave functional properties like, localized orbital locators, electron localization functions and reduced density gradient are examined in aqueous phase. Band gap energies with solvation effect are calculated from HOMO-LUMO orbital’s with different solvent molecules. Reactive sites are identified from MEP analysis in various solutions. Excited energies are calculated using TD-DFT method in different polar and non polar liquids. Intra molecular and intermolecular interactions are studied by NBO method to explain the charge transfer within the molecules. Spectroscopic (IR and Raman) wave numbers for headline compound are predicted computationally in monomer and dimer form. Moreover, adsorption, metabolism, excretion, distribution with toxicity are computed. Finally, to find biological and anticancer activities of title compound molecular docking study is performed.
Analytical Chemistry Letters, 2021
Analytical Chemistry Letters, 2021
Electronic properties (in different solvents), spectroscopic progression and evaluation on 4-morpholinepropane sulfonic acid along with molecular docking analysis
Journal of Molecular Liquids, 2021
Anti-microbial activity, molecular profiling, electronic properties and molecular docking investigations of 5–[1-hydroxy–2–(isopropylamino)ethyl] benzene–1,3–diol
Journal of Molecular Structure, 2022
Abstract This study was carried out to evaluate the of 5-[1-hydroxy–2–(isopropylamino)ethyl]benze... more Abstract This study was carried out to evaluate the of 5-[1-hydroxy–2–(isopropylamino)ethyl]benzene-1,3-diol (5H2IB3D) was characterized by FT-IR, FT-Raman, UV, 1H NMR and 13C NMR spectral analysis. The optimized molecular geometry, the vibrational wave numbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory (DFT) B3LYP method with 6–311++G(d,p) basis set. The detailed interpretation of the vibrational spectra was assigned by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the headline molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. Wave functional study like electron localization function (ELF) and localized orbital locator (LOL) are analyzed. Moreover, Drug likeness properties of 5H2IB3D are predicted. To study the biological activity of the investigation of the headline molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with cardiovascular analeptic proteins.
Structural, spectral, electronic and optical investigations of D-(-)-alpha-Phenylglycine: protease kinase inhibitor
Spectroscopy Letters, 2021
Abstract The structural and biological mechanism of a drug material was investigated by spectrosc... more Abstract The structural and biological mechanism of a drug material was investigated by spectroscopic techniques and molecular modeling methods. The experimental spectroscopic techniques, namely Fourier Transform Infrared and Fourier Transform Raman spectroscopies are recorded for the structural confirmation and were also compared with computed values. The stability of the compound, the intermolecular and intra molecular interactions is studied using the density functional theory tool Gaussian 16 W. The optimized molecular geometry, vibrational wavenumbers, infrared intensities, and Raman scattering activities are calculated. Natural Bond Orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. The Time dependent-Density functional theory is used to evaluate the excitations between different energy levels, the interpretation which affords good information about D-(-)-alpha-Phenylglycine’s electronic properties with different solvation effects. Reactive sites were also analyzed using topological studies. To explore the biological activities docking studies of D-(-)-alpha-Phenylglycine is performed with Prolactinoma and hyperprolactinemia diseases.
Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis
Journal of Molecular Liquids, 2021
Abstract The structural parameter, electron behaviour, wave function, and biological properties o... more Abstract The structural parameter, electron behaviour, wave function, and biological properties of N-[4-(Ethylsulfamoyl)phenyl]acetamide are investigated using the Gaussian 16 W DFT tool. In the solvent phase, optimised geometrical properties, wave functional properties such as electron localization functions, and inter molecular interaction (NCI) analysis, reduced density gradient are investigated in a polar aprotic liquid. From HOMO-LUMO orbital’s band gap energy are determined in water and DMSO. From MEP analysis in polar (protic) and polar (aprotic) liquids the evidence about reactivity of the compound is analysed. By using, NBO method intra molecular interactions are studied and the charge transfer energies are explained. Vibrational spectroscopic assignment for title compound is determined by quantum computation. Furthermore, the properties of the drug mechanism ADMET and mol inspiration values are predicted. Finally, a molecular docking study is carried out to investigate the fungal and cancer activities of the headline compound.
Vibrational spectra and Wavefunction investigation for antidepressant drug of Amoxapine based on quantum computational studies
Chemical Data Collections, 2021
Abstract The title compound, Amoxapine was examined by the computational calculation using the de... more Abstract The title compound, Amoxapine was examined by the computational calculation using the density functional theory (DFT) with B3LYP method and 6–311++G(d,p) as the basis set. The optimized molecular structure of AMX were analyzed and its geometric parameters were calculated. The Frontier molecular orbital energy conclusion shows that there is a good charge exchange developed within the molecule. Donor-acceptor interactions were determined using NBO analysis method. The Fukui function and Molecular Electrostatic Potential (MEP) and Hirshfeld studies were carried out to analyze the surface of the molecule. The hyperpolarizability computation shows that AMX has desirable NLO property. ELF and LOL computation were carried to calculate the probability of electron density at bonding and antibonding sites. Thermodynamic properties of the title compound were closely examined at different temperatures. The paper further explains that the Drug likeness and molecular docking studies.
Journal of Molecular Structure, 2015
Structural, spectral elucidation, wavefunctional properties, natural bond orbitals, and molecular docking analysis of synthesized 1-phenyl-3(4-methoxyphenyl)-2-propenone: protease kinase inhibitor
Spectroscopy Letters, 2021
Abstract In this present work, structural, spectral, and electronic properties of newly synthesiz... more Abstract In this present work, structural, spectral, and electronic properties of newly synthesized 1-phenyl-3(4-methoxyphenyl)-2-propenone compounds are examined by making the use of the density functional theory Gaussian 16 W tool. Optimized structural parameters, topological properties (Electron localization function and Localized orbital locators) are investigated in the aqueous phase. Experimental spectroscopic (Fourier transform infrared spectroscopy and Fourier transform Raman spectroscopy) investigation and quantum chemical analysis are performed on the title compound. Non-covalent interaction analysis is performed in different solutions. Bandgap energies are calculated from molecular orbital energies in various solvent atmospheres. Electrophilic site strength of headline compound is identified and analyzed from molecular electrostatic potential surface and Mulliken atomic charges analysis in different polar and non-polar liquids. Experimental and theoretical chemical shift values are recorded and predicted in a nonpolar solvent by Nuclear magnetic resonance spectral investigation. Hyperconjucative interactions are studied from the natural bond orbitals method. Drug likeness and mol inspiration properties are calculated. Moreover, a Molecular docking study is performed with breast cancer and anti-malarial receptors.
Ankara Universitesi Eczacilik Fakultesi Dergisi, 2021
Objective: In medicinal chemistry, biochemical research and the drug distribution mechanism are c... more Objective: In medicinal chemistry, biochemical research and the drug distribution mechanism are crucial. Many common illnesses are caused by bacteria and viruses.The findings of this analysis may be very beneficial to the pharmacy and drug development processes. Material and Method: Experimental UV-Vis spectroscopy was recorded and compared with the computed results. Reactive sites are analyzed using molecular electrostatic potential and dual descriptor's analysis. Toxicity and druglikeness parameters are explored. Docking study was performed using Autodock tool software. Result and Discussion: Calculated C11-O19 bond length value is found as 1.226. Calculated band gap energy from molecular orbitals is 4.39 eV. Experimentally recorded and computationally predicted UV-VIS spectrum values are comparable with the biomaterial. Binding energy is computed as-6.18 and-5.36 from PL interaction studies. Hydrogen bonds are found between the title ligand and bacterial, viral protein receptors.
Experimental spectra, electronic energies (liquid and gaseous phases) quantum computational strategies and potential biological activity studies of (1E, 4E)-1, 5-bis (4-methoxyphenyl) penta-1,4-dien-3-one: An antiviral agent
Journal of Molecular Liquids, 2022
Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3,4-dichlorophenyl)imino]methyl} benzene-1,2-diol
Journal of Molecular Liquids
Abstract In this present work, structural, wave functional and electronic properties of 3-{(E)-[-... more Abstract In this present work, structural, wave functional and electronic properties of 3-{(E)-[-(3,4-dichlorophenyl)imino]methyl}benzene-1,2-diol are investigated by utilizing Gaussian 16W density functional theory tool. Optimized geometrical properties, wave functional properties like, localized orbital locators, electron localization functions and reduced density gradient are examined in aqueous phase. Band gap energies with solvation effect are calculated from HOMO-LUMO orbital’s with different solvent molecules. Reactive sites are identified from MEP analysis in various solutions. Excited energies are calculated using TD-DFT method in different polar and non polar liquids. Intra molecular and intermolecular interactions are studied by NBO method to explain the charge transfer within the molecules. Spectroscopic (IR and Raman) wave numbers for headline compound are predicted computationally in monomer and dimer form. Moreover, adsorption, metabolism, excretion, distribution with toxicity are computed. Finally, to find biological and anticancer activities of title compound molecular docking study is performed.