Orbital: The Electronic Journal of Chemistry

Investigations on Growth, Characterization, NCI-RDG, AIM, Molecular Docking and In-Silico ADME Properties of 1,2-Benzene Dicarboxylic Acid Anhydride

Saravana Kumar G. — Thu, 02 May 2024 00:00:00 +0000

Superior single crystal of 1,2-benzene dicarboxylic acid anhydride additionally called Phthalic anhydride (PAN) was developed via solution growth at low temperatures. Single crystal X-ray diffraction investigation revealed the crystal system and unit cell characteristics. The phase stability and crystalline nature were uncovered by powder X-ray diffraction analysis. FT-IR examination was done for the titular material so as to survey the various functional groups. With the use of the VEDA program's relevant resources, vibrational assignments have been made on the concept of Potential Energy Distribution (PED). Density Functional Theory (DFT) was employed to smooth out the molecular structure of PAN and was additionally utilized to consider FT-IR spectrum at molecular level. Non covalent interactions reduced density gradient (NCI-RDG) analysis has been used for the prediction of the weak interaction in the actual space in terms of the electron density along with its derivatives for PAN. Atoms in Molecules (AIM) analysis was carried for out for PAN. The docking research of the small molecule (PAN) with target protein confirmed that this is a great molecule which docks nicely with numerous targets associated with Hypoxia Inducible Factor 1-α. The absorption, distribution, metabolism, excretion (ADME) characteristics have been calculated with the assist of online server preADMET.

The use of POPE Phospholipid as a First-layer Coating of the Ti-6Al-4V Alloy: Preliminary Studies

Thu, 02 May 2024 03:37:11 +0000

Phospholipids emerge as a powerful tool to be used as a coating for biomaterials, as they can increase the biocompatibility of the material and inhibit the growth of bacterial cells. Here, POPE phospholipid was deposited on the Ti-6Al-4V alloy surfaces by using a simple method, seeking to improve the corrosion resistance of the base material. Results show that the electrochemical potential of the Ti-6Al-4V/POPE is more positive than that observed in the base material, which could indicate a lower susceptibility to corrosion. Two EECs were used to explain the corrosion mechanisms of the coated and uncoated specimens, demonstrating the base material displays an oxide layer about 1.86 nm in the beginning of the corrosion tests and 2.59 nm after 24 h of immersion. Due to the complexity of the system containing lipids deposited on the metallic matrix, the corrosion behaviour of Ti-6Al-4V/POPE was evaluated considering only the evolution of the CPEs with immersion times. This work shows that the use of POPE for coating the Ti-6Al-4V alloy increased the corrosion resistance of the base material, expanding the range of advantages in the use of this surface treatment in the development of new biomaterials.

Selection Criteria for Solvent and Coagulation Medium to Modulate the Structure of Polymethylmethacrylate Prepared by Wet Phase Inversion

Gustavo F. J. Barcelos, André S. Ferlauto, Katia C. S. Figueiredo — Thu, 02 May 2024 18:10:14 +0000

Polymethylmethacrylate, PMMA, with sponge or finger pores are interesting depending on the application. Our goal was to investigate parameters (Φ and Φ’) to foresee the morphology of PMMA prepared by phase inversion based on chemical composition (amount and type of solvent, non-solvent and surfactant). A literature survey was conducted with different chemical composition and analyzed by statistical tools. Sponge-like structures were obtained in systems whose Φ value is less than 0.22 or the Φ’ value is more than 0.55. Both indexes can differentiate to some extent systems that generate finger-like structures from those that generate sponge-like ones.

First a priori Theoretical Evaluation of the Electroanalytical Cathodic Determination of Antibiotic Flavocillin

Thu, 02 May 2024 20:07:49 +0000

For the first time, the possibility of flavocillin electrochemical determination, assisted by vanadium (III) oxyhydroxide has been evaluated. The electrochemical determination will be given by gradual reduction of both flavonyl and penicyllyl moieties in mildly acidic medium, close to neutral. The analysis of the mathematical model, correspondent to the reaction mechanism, confirms the efficiency of cathodic electrochemical process for flavocillin electrochemical determination.

Quantum Chemical-Based Investigations and Lipophilicity Evaluations on Some Structurally Related Quinazoline Derivatives

Sümeyya Serin — Fri, 03 May 2024 03:09:42 +0000

This work was chiefly conceived to explore the substituent effects on thermodynamic, electronic and lipophilic characteristics of some quinazoline derivatives (Q1-Q4) from theoretical aspects. The variations caused by methyl, ethyl, chlorine and bromine substituents on the same carbon of the aromatic ring were evaluated with a computational approach. In accordance with this purpose, simultaneously, DFT-based calculations were performed for vacuum and two different surroundings (DMSO and water) on methaqualone (Q1), etaqualone (Q2), mecloqualone (Q3), and mebroqualone (Q4) compounds by using the B3LYP functional and 6-311++G(d, p) split-valence triple zeta basis set. The computed thermodynamic quantities revealed that the halogen substitution was more preferable. The effect of substituent modification on electrostatic surface features was evaluated visually by molecular electrostatic potential (MEP) mapping technique. To shed light on the chemical reactivity behaviors of the Q1-Q4, DFT-based reactivity identifiers were computed. Also, the intramolecular interactions affected by substitution were evaluated on the basis of the Natural Bond Orbital (NBO) theory. The NBO results revealed that π-π* interactions predominate for each compound. The lipophilic character analyzes of the mentioned compounds were evaluated both numerically and visually. The data of both methods support each other.

Polysulfone with Different Degrees of Sulfonation: Simple Method with Acetyl Sulfate

Sat, 04 May 2024 15:17:55 +0000

In this work, the authors present as an innovation, the homogeneous sulfonation of Udel® polysulfone (PSU) with acetylsulfate (ACS) under reflux at 45°C in dichloromethane and inert N₂ atmosphere (g) for 1.5 h. Different proportions of ACS were used, obtaining sulfonated products with varying degrees of sulfonation (DS). Confirmation of sulfonated polysulfone (PSU-S), denominated as PSU-S_A (high degree of sulfonation) and PSU-S_B (low degree of sulfonation), was carried out by FTIR and ¹H NMR. Determination of DS was carried out through thermogravimetric analysis (TGA/DSC), varying indexes between 0.883 and 3.022, which correspond to a sulfonated polymer with ion exchange capacity (IEC) from 1.720 to 4.400 meq/g. The evolution of DS related to methods used was monitored and confirmed by ¹H NRM. Sulfonation is undertaken to enhance the suitability of this polymer for future applications in the production of biofuels, targeting its utilization in catalytic processes for esterification and transesterification mechanisms of oils and fats.

Rhamnopyranoside Pivaloyl Esters as Black and White Fungus Inhibitors: Molecular Docking, Dynamics and ADMET Analysis

Mohammed Mahbubul Matin, Ajoy Kumer, Akhel Chandro, Shopnil Akash, Unesco Chakma — Sat, 04 May 2024 22:20:27 +0000

The "Black and White Fungus" is a very infrequently developing pathogen with a high fatality rate that has prompted widespread public health concern during the period of the COVID-19 pandemic. This pathogenic fungus may be widely distributed in nature, in plants, and in deteriorating fruits and vegetables because of its widespread nature. Numerous sugar molecules, such as glucopyranoside and glucofuranose, have been reported to have significant antibacterial, antifungal, and antiviral activity, and they were also revealed to be able to inhibit multidrug-resistant microorganisms. The recent black fungus epidemic was extremely serious in India, combined with COVID-19, which contributed to the high mortality impact and deterioration of the situation due to the unavailability of effective treatments. So, rhamnopyranose type derivatives 1–9 were studied against the proteins associated with black and white fungi such as Mycolicibacterium smegmatis (PDB ID 7D6X), Rhizomucor miehei (PDB ID 4WTP), Candida auris (PDB ID 6U8J), and Aspergillus luchuensis (PDB 1BK1). These compounds exhibited favorable physical and biochemical scores, as well as appropriate ADMET metrics, among other characteristics. Following the molecular docking procedure, it was found that 1–9 had the highest binding affinity in most cases, (> -6.00 kcal/mol), while compound 9 had outstanding binding affinity against Rhizomucor miehei (-8.7 kcal/mol) and against Mycolicibacterium smegmatis (-8.2 kcal/mol). In addition, the binding affinity against white fungus is also outstanding. This time, compounds 8 and 9 had better binding energy, which is -7.8 kcal/mol against Aspergillus luchuensis (1BK1) and -7.6 kcal/mol against Candida auris (6U8J). Finally, the molecular dynamics simulation at 100 ns has proved that they are stable for new medication development. Among the derivatives 1–9, ligands 8 and 9 exhibited potential medicinal characteristics when all of the data were considered.

The Implementation of the Case Method with Blooket Media to Enhance Student Learning Outcomes in Radiochemical Material

Heru Christianto, Arvinda Cenorita Lalang, Dorthea Maria Woga Nay — Fri, 03 May 2024 00:00:00 +0000

Research related to the implementation of learning models to improve the quality of learning continues to be carried out in line with changes in the applicable curriculum. The selection of the right learning model with the help of fun game media is the basis for this research, so that learning becomes more meaningful and not boring. This is a quasi-experimental study using a "nonrandomized pretest-posttest control group design." Before the t-test, a prerequisite test was carried out in the form of a normality test (using the Liliefors test) and a homogeneity test (using the Levene test). In addition to hypothesis testing, this study also calculated the score increase (N-Gain) from the pretest and posttest data. The t count value is 2.88, while the t table value at = 0.05 with dk = 51 is 1.67. The hypothesis is supported because the t count value is greater than the t table value (2.88 > 1.67). In addition to the t count and t table values, the r² = 0.1403 value was examined. This coefficient value of 14.03% indicates the level of effect of employing the case method with blooket media on increasing student learning outcomes in the Radiochemistry subject.

Development of Learning Media Integrated Module Application Based on Socio-Scientific Issues Enriched Augmented Reality on Electrolysis Cell Material

Dhimas Bagus Kurniawan, Sumari Sumari — Sun, 05 May 2024 00:00:00 +0000

This study aims to develop learning media integrated module applications based on socio-scientific issues enriched by augmented reality on electrolysis cell material and test the feasibility and validity of chemistry learning media products developed. The research method used is research and development (R&D) using the 3D model adopted from the 4D model developed by Thiagrajan et al. (1974: 5), which consists of 3 stages, namely: define, design, and development. This research is only limited to the development stage. The instruments used in this research are validation and readability test questionnaires. The validators consisted of 2 people, namely one lecturer from the Chemistry Department of the State University of Malang and one chemistry teacher from SMAN 2 Batu, as media and material experts. The readability test was conducted on 29 undergraduate students of the Chemistry Education class 2022 at the State University of Malang, assuming they had taken the subject during class XII in senior high school. The results showed that the validity of the material and media included very feasible criteria with 98.24% and 96.81%, respectively, in addition to the average of all aspects of the readability test assessed having a percentage of 91.77%.