Optical and Mechanical Properties of PVA Films using Spectrophotometry & XRD Techniques

Abstract: Polyvinyl-alcohol based reactive red 195-A films (PVA-R) were irradiated by Cs 137 γ-source in the range of 200 Gy-10 5 Gy. The effects of gamma irradiation on optical and mechanical properties of PVA-R were studied using spectrophotometry and x-ray diffraction (XRD) technique to check its feasibility in radiation processing. The found values of the λmax and the molar extinction coefficient of the dye were 520 nm and 48 Lgm-1 mm-1 respectively. Parameters such as effect of dye concentration and pH values, Electrical Conductivity, % decoloration, Strain, % crystallinity, crystallinity Index (C.I.) and crystallite size (d) have been selected for the dosimetric and mechanical strength evaluation. Linearity between specific absorbance and absorbed dose showed that acidic samples of PVA-R films can be better chemical dosimeter as compared to alkaline ones in dose range of 200 Gy-10 kGy. At high dose i.e., 100 kGy of gamma irradiation, change in mechanical strength was found due to decrease in crystallinity, crystallite size and increase in strain values

Radiation Exposure to Nuclear Medicine Technologists During Different Diagnostic Techniques

Nuclear Medicine is being widely used, now a days, for different diagnostic purposes. The present study was planned to find out the radiation exposure to nuclear medicine technologists from radioactive patients who have gone through different diagnostic techniques. This study was carried out at Punjab Institute of Nuclear Medicine (PINUM), Faisalabad (Pakistan). In order to carry out this activity, data was collected from the nuclear medicine diagnostic techniques i.e., heart scans (Rest and Stress MIBI), bone scans, renal scans, liver scans, thyroid scans and Thallium heart scans. The radiation exposure was recorded using pen dosimeter (Arrow-Tech W138) having range 0-200mR. Heart scan (Stress MIBI) was taken as standard as it showed maximum exposure (0.584 mR) and equivalent dose corresponding to this exposure (5.85μSv) amongst all scans

Radiation Exposure to Nuclear Medicine Technologists During Different Diagnostic Techniques

Nuclear Medicine is being widely used, now a days, for different diagnostic purposes. The present study was planned to find out the radiation exposure to nuclear medicine technologists from radioactive patients who have gone through different diagnostic techniques. This study was carried out at Punjab Institute of Nuclear Medicine (PINUM), Faisalabad (Pakistan). In order to carry out this activity, data was collected from the nuclear medicine diagnostic techniques i.e., heart scans (Rest and Stress MIBI), bone scans, renal scans, liver scans, thyroid scans and Thallium heart scans. The radiation exposure was recorded using pen dosimeter (Arrow-Tech W138) having range 0-200mR. Heart scan (Stress MIBI) was taken as standard as it showed maximum exposure (0.584 mR) and equivalent dose corresponding to this exposure (5.85μSv) amongst all scans

Dosimetry Characterization of Unknown Dye Polyvinyl Alcohol Films

In the present study chemical dosimeters having aqueous solutions of crystal violet commercial dye were irradiated by Co60 γ source in the range (0-120)KGy. The standard aqueous solutions were scanned by UV/VIS spectrophotometer for the determination of maximum wave length (λmax) which was found to be 591nm at this value maximum absorbance was found to be 3.5; it was also observed that with increase in dose, absorbance decreases correspondingly. At this value, the absorbance (A) of irradiated samples was measured in UV region. The plot between concentration C and A gave approximate linear relationship and hence verified Beer’s Law which proved that these dye solutions can satisfactorily be used as the dye dosimeters in 0-120kGy gamma dose range

Dosimetry Characterization of Unknown Dye Polyvinyl Alcohol Films

In the present study chemical dosimeters having aqueous solutions of crystal violet commercial dye were irradiated by Co60 γ source in the range (0-120)KGy. The standard aqueous solutions were scanned by UV/VIS spectrophotometer for the determination of maximum wave length (λmax) which was found to be 591nm at this value maximum absorbance was found to be 3.5; it was also observed that with increase in dose, absorbance decreases correspondingly. At this value, the absorbance (A) of irradiated samples was measured in UV region. The plot between concentration C and A gave approximate linear relationship and hence verified Beer’s Law which proved that these dye solutions can satisfactorily be used as the dye dosimeters in 0-120kGy gamma dose range

Exploring Amantadine Derivatives as Urease Inhibitors: Molecular Docking and Structure–Activity Relationship (SAR) Studies

This article describes the design and synthesis of a series of novel amantadine-thiourea conjugates (3a–j) as Jack bean urease inhibitors. The synthesized hybrids were assayed for their in vitro urease inhibition. Accordingly, N-(adamantan-1-ylcarbamothioyl)octanamide (3j) possessing a 7-carbon alkyl chain showed excellent activity with IC50 value 0.0085 ± 0.0011 µM indicating that the long alkyl chain plays a vital role in enzyme inhibition. Whilst N-(adamantan-1-ylcarbamothioyl)-2-chlorobenzamide (3g) possessing a 2-chlorophenyl substitution was the next most efficient compound belonging to the aryl series with IC50 value of 0.0087 ± 0.001 µM. The kinetic mechanism analyzed by Lineweaver–Burk plots revealed the non-competitive mode of inhibition for compound 3j. Moreover, in silico molecular docking against target protein (PDBID 4H9M) indicated that most of the synthesized compounds exhibit good binding affinity with protein. The compound 3j forms two hydrogen bonds with amino acid residue VAL391 having a binding distance of 1.858 Å and 2.240 Å. The interaction of 3j with amino acid residue located outside the catalytic site showed its non-competitive mode of inhibition. Based upon these results, it is anticipated that compound 3j may serve as a lead structure for the design of more potent urease inhibitors

Computational and theoretical chemistry of newly synthesized and characterized 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides

Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to their carbocyclic counterparts, making them a promising approach for synthesizing novel bis-tetrazole acetamides. Synthesized compounds A-F, some of which feature a chlorine atom attached to the phenyl ring, serve as valuable synthons for aryl coupling reactions. Analysis via 1H-NMR and 13C-NMR spectroscopy, as well as density functional considerations through B3LYP functional correlation with 6-311 + + G(d) and 6-31G(d) basis set, revealed the observed LUMO/HOMO energies and charge transfer within the molecule. Additionally, the dipole moment, chemical hardness, softness, ionization potential, local reactivity potential via Fukui indices and thermodynamic properties (entropy, enthalpy, and Gibbs free energy) of the molecule were calculated through density functional theory studies. In addition, Molecular Docking studies were conducted to investigate the anti-cancer potential of synthesized heterocyclic compounds against caspase 3, NF-KAPPA-B and P53 protein. Molecular docking analysis demonstrated a potent interaction between 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2,4-dinitrophenyl) acetamides (6d) and TP53 and NF-KAPPA-B with binding energies of − 11.8 kJ/mol and − 10.9 kJ/mol for TP53 and NF-KAPPA-B, respectively. Similarly, 2,2’-(5,5’–(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2-chlorophenyl) acetamides (6f) exhibited a strong interaction with caspase-3 with binding energy of -10.0 kJ/mol, indicating their potential as therapeutic agents against these proteins. Furthermore, the findings of current study was further strengthen by 100 ns molecular dynamics (MD) simulations. Finally, theoretical studies of oxygen balance and nitrogen percentage suggest that these molecules can be utilized as energetic materials.Fil: Ejaz, Syeda Abida. University of Bahawalpur; PakistánFil: Farid, Aftab. Quaid-I-Azam University Islamabad; PakistánFil: Zargar, Seema. King Saud University; Arabia SauditaFil: Channar, Pervaiz Ali. Dawood University of Engineering and Technology Karachi; PakistánFil: Aziz, Mubashir. The Islamia University of Bahawalpur; PakistánFil: Wani, Tanveer A.. King Saud University; Arabia SauditaFil: Attaullah, Hafiz Muhammad. King Saud University; Arabia SauditaFil: Ujhan, Rabail. University of Sindh; PakistánFil: Tehzeeb, Arfa. Quaid-I-Azam University Islamabad; PakistánFil: Saeed, Aamer. Quaid-I-Azam University Islamabad; PakistánFil: Ali, Hafiz Saqib. University of Manchester; Reino UnidoFil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentin

Computational and theoretical chemistry of newly synthesized and characterized 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides

Abstract Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to their carbocyclic counterparts, making them a promising approach for synthesizing novel bis-tetrazole acetamides. Synthesized compounds A-F, some of which feature a chlorine atom attached to the phenyl ring, serve as valuable synthons for aryl coupling reactions. Analysis via 1H-NMR and 13C-NMR spectroscopy, as well as density functional considerations through B3LYP functional correlation with 6-311 +  + G(d) and 6-31G(d) basis set, revealed the observed LUMO/HOMO energies and charge transfer within the molecule. Additionally, the dipole moment, chemical hardness, softness, ionization potential, local reactivity potential via Fukui indices and thermodynamic properties (entropy, enthalpy, and Gibbs free energy) of the molecule were calculated through density functional theory studies. In addition, Molecular Docking studies were conducted to investigate the anti-cancer potential of synthesized heterocyclic compounds against caspase 3, NF-KAPPA-B and P53 protein. Molecular docking analysis demonstrated a potent interaction between 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2,4-dinitrophenyl) acetamides (6d) and TP53 and NF-KAPPA-B with binding energies of − 11.8 kJ/mol and − 10.9 kJ/mol for TP53 and NF-KAPPA-B, respectively. Similarly, 2,2’-(5,5’–(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2-chlorophenyl) acetamides (6f) exhibited a strong interaction with caspase-3 with binding energy of -10.0 kJ/mol, indicating their potential as therapeutic agents against these proteins. Furthermore, the findings of current study was further strengthen by 100 ns molecular dynamics (MD) simulations. Finally, theoretical studies of oxygen balance and nitrogen percentage suggest that these molecules can be utilized as energetic materials. Graphical Abstrac