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This study presents a comprehensive analysis of N-(9H-purin-6-yl) Benzamide (NPB) using a combination of Density Functional Theory (DFT) calculations and experimental techniques. The molecular configuration of NPB was optimized using DFT/B3LYP method employing the 6-311++G (d,p) basis set. The fundamental frequencies were calculated and assigned, which agree well with the experimental results. The UV-Vis spectroscopic analyses, HOMO-LUMO energy gap assessment, Molecular Electrostatic Potential calculation, and Mulliken charge analysis, Fukui function calculation and Natural bond orbital analysis were performed for the NPB molecule. The UV-Visible spectral analysis, which predicts the transition of bonding and anti-bonding π-electrons from the purine ring to the aromatic ring of the NPB molecule. A smaller energy gap in the HOMO-LUMO analysis reveals that the NPB molecule is more reactive and Mulliken atomic charge distribution analysis indicates that the carbon atoms are highly influenced by their substituents. Natural Bond Orbital (NBO) analysis was employed to investigate the bonding within the NPB molecule. The Fukui function analysis indicates that the biological activity of the NPB molecule. In order to analyze the structure of NPB molecule, the thermodynamic properties in the temperature range 100–1000 K were obtained by thermodynamic analysis software SHERMO calculator. The molecular docking analysis was carried out for antimalarial proteins (5ZNC, 2BMA, 7E27, 7E26) using auto-docking simulations. This computational method confirms the bioactivity and drug-likeness parameters of the NPB molecule. The molecular docking results predicts the formation of hydrogen bonds between the ligand (NPB) and the protein receptors. Based on these findings, this study establishes that the distinctive methodology applied to identify NPB molecule as a potential candidate for an antimalarial drug designing, which is suitable for in vivo and in vitro investigations. [ABSTRACT FROM AUTHOR]

In the present study, 5-Acetyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic acid (ADPC) were characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and NMR techniques. The optimized geometrical parameters and vibrational frequencies are assigned of based on Potential Energy Distribution (PED) calculation. DFT calculations were carried out. The experimental spectral values were in good agreement with the values calculated by the DFT. The Frontier molecular orbitals (FMOs) were carried out to study the energy gap and other related molecular properties. Ultraviolet-visible spectrum was simulated and observed. The charge delocalization and stability of title compound were studied using natural bond orbital analysis. Fukui function and molecular electrostatic potential (MEP) analysis predict the sites favorable for electrophilic and nucleophilic attack. Molecular docking analysis was performed against the B-Raf, Interleukin-13, HIV GP41, and Plasmepsin I protein receptors. The ADPC ligand shows a good degree of inhibition against melanoma caused by B-Raf genes. As a result, current research is paving the way for the development of new drugs to treat skin cancer. [ABSTRACT FROM AUTHOR]

In recent years, the need for nanosized magnetic materials together with improved optical property has increased enormously. Pure and Zn-doped α-Fe2O3 nanoparticles at three different weight percentages were prepared by hydrothermal method. The synthesized samples were characterized through the spectrographic tools such as XRD, FT-IR, UV, VSM and SEM to study about the crystalline nature with its parameters, functional group, optical and magnetic behaviors and morphology, respectively. The minimum crystallite size of α-Fe2O3 nanoparticles is found to be 20 nm. The outcomes of FT-IR and UV–Vis reveal the presence of metal oxide stretching mode, with maximum optical bandgap energy for Fe2O3 doped with 1% of Zn of about 1.959 eV, respectively. Furthermore, the magnetic and morphological analyses show the synthesized nanoparticles have ferromagnetic nature with increased coercivity and are formed in quasi-spherical shape. The present work reports that this method of fabricating pure and Zn-doped α-Fe2O3 can be useful in making of better magnetic storage devices and also in resonance imaging sectors. [ABSTRACT FROM AUTHOR]

COVID-19 has resulted in epidemic conditions over the world. Despite efforts by scientists from all over the world to develop an effective vaccine against this virus, there is presently no recognized cure for COVID-19. The most succeed treatments for various ailments come from natural components found in medicinal plants, which are also crucial for the development of new medications. This study intends to understand the role of the baimantuoluoamide A and baimantuoluoamide B molecules in the treatment of Covid19. Initially, density functional theory (DFT) used to explore their electronic potentials along with the Becke3–Lee–Yang–Parr (B3LYP) 6-311 + basis set. A number of characteristics, including the energy gap, hardness, local softness, electronegativity, and electrophilicity, have also been calculated to discuss the reactivity of molecules. Using natural bond orbital, the title compound's bioactive nature and stability were investigated. Further, both compounds potential inhibitors with main protease (Mpro) proteins, molecular dynamics simulations and AlteQ investigations also studied. [ABSTRACT FROM AUTHOR]

In this work, we have reported the spectral and several other properties of 3‐(5‐bromobenzofuran‐3‐ylmethyl)‐5‐(4‐methoxy‐phenyl)‐4H‐[1,2,4]triazole (BBT) molecule. Primarily, the experimental and computational analyses have been conducted for this molecule and compared the results. The computational studies have been conducted by Gaussian software with the help of DFT/B3LYP/6‐311++G (d, p) basis set. First, we have optimised BBT molecule to conduct the overall computational studies. The detailed computational and experimental vibrational analyses of BBT have been carried out. The electronic absorption and emission spectra of BBT have been observed in a variety of solvents with different solvent parameters like refractive index n, and dielectric constant ϵ. In solvatochromic studies, bathochromic (red) shift have observed in the absorption and emission spectra as an outcome of solute‐solvent interaction due to π →π* ${{\pi }^{{^\ast}}}$ transition. The solvent correlation methods experimentally investigated for the ground and excited‐state dipole moments. Along with these studies, we have also conducted Frontier Molecular Orbital (FMO) and Molecular Electrostatic Potential (MEP) analyses. Further, Molecular docking and drug likeness studies have also been performed to determine the pharmacological properties of the title molecule. [ABSTRACT FROM AUTHOR]

The effects of media specific surface area, porosity, pore size as well as the role of suspended biomass on the performance of upflow anaerobic packed-bed reactors (APBRs) treating synthetic protein-carbohydrate waste were examined in the laboratory. The results showed that the reactor packed with media of the largest media pore size and porosity demonstrated the highest chemical oxygen demand (COD) removal efficiencies at loading rates of 8, 12, and 16 g COD/L/d. An increase of over 40% in specific surface area in an APBR had not improved the removal efficiency, instead it produced 16% lower in COD removal efficiency at loading rate of 16 g COD/L/d. The superiority in treatment performance of the media having the largest porosity and pore size indicates that, a substantial amount of the COD removal was associated with the suspended biomass entrapped at the interstitial void spaces within the media. The amount of methane production associated with the suspended biomass determined from a batch serum bottle test was as high as 56% at 12 g COD/L/d and increased to 58% at higher loading rate of 16 g COD/L/d. The results suggest that media pore size and porosity play a more significant role than media specific surface area in the performance of upflow APBRs.

The 4‐nitro‐1H‐indole‐carboxaldehyde (NICA) molecule was characterized experimentally using FT‐IR, FT‐Raman and UV‐Vis spectra, and it was studied theoretically using DFT calculations. The optimized structure of the NICA molecule was determined by DFT calculations using B3LYP functional with cc‐pVTZ basis set. The electron localization function (ELF) and local orbital localizer (LOL) studies were performed to visualize the electron delocalization in the molecule. The experimental and theoretical wavenumbers of the title molecule were assigned using VEDA 4.0 program. The charge delocalization and stability of the title molecule were investigated using natural bond orbital (NBO) analysis. Frontier molecular orbitals (FMOs) and related molecular properties were calculated. UV‐Vis spectrum was calculated theoretically and validated experimentally. The reactive sites of the molecule were studied from the MEP surface and Fukui function analysis. The molecular docking analysis reveals that the NICA ligand shows better inhibitory activity against RAS, which causes lung cancer. The in vitro cytotoxic activity of the molecule against human lung cancer cell lines (A549) was determined by MTT assay. Thus, the NICA molecule can be used as a potential candidate for the development of the drug against lung cancer. [ABSTRACT FROM AUTHOR]

Aim: In a high proportion of people with recently diagnosed Type 2 diabetes, a short (2–3‐month) low‐calorie diet is able to restore normal glucose and insulin metabolism. The aim of this study was to determine the feasibility of this approach in Barbados. Methods: Twenty‐five individuals with Type 2 diabetes diagnosed within past 6 years, not on insulin, BMI ≥ 27 kg/m2 were recruited. Hypoglycaemic medication was stopped on commencement of the 8‐week liquid (760 calorie) diet. Insulin response was assessed in meal tests at baseline, 8 weeks and 8 months. Semi‐structured interviews, analysed thematically, explored participants' experiences. 'Responders' were those with fasting plasma glucose (FPG) < 7 mmol/l at 8 weeks. Results: Ten men and 15 women (mean age 48, range 26–68 years) participated. Mean (sd) BMI was 34.2 kg/m2 (6.0); FPG 9.2 mmol/l (2.2). Mean weight loss at 8 weeks and 8 months was 10.1 kg [95% confidence interval (CI) 8.1, 12.0] and 8.2 kg (95% CI 5.8, 10.6); FPG was lower by 2.2 mmol/l (95% CI 1.2, 3.2) and 1.7 mmol/l (95% CI 0.8, 2.7) respectively. Nine of 11 (82%) of those who lost ≥ 10 kg were 'responders' compared with 6 of 14 (43%) who lost < 10 kg (P = 0.048). The 30‐min insulin increment was higher in responders at baseline and follow‐up (P ≤ 0.01). A food culture based on starchy foods and pressures to eat large amounts at social events were among the challenges identified by participants. Conclusions: The feasibility of this approach to weight loss and diabetes remission in a predominantly black population in Barbados was demonstrated. What's new?: Studies of the remission of Type 2 diabetes through dietary means in people with a recent diagnosis have, to date, been conducted in predominantly white populations in the UK.In a predominantly black Caribbean population with Type 2 diabetes, diet‐induced mean weight loss of 10 kg was associated with remission (fasting plasma glucose < 7.0 mmol/l) in 60% of participants at 8 weeks, and 38% at 8 months.Negative peer pressure in social situations was one of several challenges participants reported.Remission of Type 2 diabetes is possible in this population.Further support to achieve and maintain greater weight loss is desirable. [ABSTRACT FROM AUTHOR]