Journal of the Serbian Chemical Society

Chemical reactivity of alliin and its molecular interactions with the protease Mpro of SARS-CoV-2

Wendolyne López-Orozco — 2024-12-05

In the present work, a computational study of the chemical reactivity of alliin at the X/DGDZVP level of theory (where X is B3LYP, M06, M06L or wB97XD) was performed. The distribution of active sites on alliin was determined by evaluating the Fukui function. For electrophilic attacks, the more reactive sites are on the carbon atoms of the prop-2-ene moiety. The more active sites for nucleophilic attacks are located on the thioether group. In the case of free radical attacks, the more reactive sites are on the carbonyl, thioether and prop-2-ene moieties. Additionally, the molecular docking study revealed that, alliin is able to dock to the protease M^pro of SARS-CoV-2 through interactions with the catalytic CYS145-HSD164 dyad via van der Waals interactions, with MET49 with interactions alkyl-type ions and with PHE140 by hydrogen bonds. Also, the molecular dynamic study indicates that alliin remains in the pocket site. Last result suggests that this molecule is a potential candidate for further in vitro evaluation as a drug for the treatment of the major protease-based SARS-CoV-2 virus.

Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies

Assia Belhassan — 2024-12-05

As new drug development is a long process, reuse of bioactives may be the answer to new epidemics; thus, screening existing bioactive compounds against a new SARS-CoV-2 infection is an important task. With this in mind, we have systematically screened potential odorant molecules in the treatment of this infection based on the affinity of the selected odorant compounds on the studied enzyme and the sequence identity of their target proteins (olfactory receptors) to the same enzyme (the main protease of SARS-CoV-2). A total of 12 musk odorant compounds were subjected to a molecular docking and molecular dynamics study to predict their impact against the main protease of SARS-CoV-2. In this study, we have identified two musk-scented compounds (androstenol and vulcanolide) that have good binding energy at the major protease binding site of SARS-CoV-2. However, the RMSD values recorded during dynamic simulation show that vulcanolide exhibits high stability of the protein–ligand complex compared to androstenol. The perspectives of this work are as follows: in vitro, in vivo and clinical trials to verify the computational findings.

Chemistry educational outcomes and standards in Serbia and Montenegro. Analysis of the teachers' attitudes and high school students' achievements

Filip Stašević — 2024-12-05

Standards and outcomes-based education led to significant adjustments in school organizations and contributed to the in-depth analysis of teachers’ professional identity. This research aimed to examine the chemistry teachers’ attitudes in the context of the implementation of the educational outcomes and standards in educational policy and in the school practice, as well as to ascertain the level of accomplished learning outcomes for the selected teaching topic “Lipids”. The research sample included both, chemistry teachers (N = 4) and high school students (N = 172) from two countries, Serbia and Montenegro. The data were analyzed qualitatively jointly for two countries using mixed-methods research and constant comparison of the data. There are no significant differences in teachers’ attitudes as well as in achievements among students between these two educational systems. All teachers emphasized the importance of learning outcomes and standards and confirmed that they help them in organizing lessons and monitoring students’ assessments. However, interviewed teachers pointed out the need for support and consideration of teachers’ opinions about implementing educational changes. The results obtained on the knowledge test have highlighted that knowledge about “Lipids” among students is not at the expected level.

Synthesis, antimycobacterial and antifungal evaluation of new 4-(furan-2-ylmethyl)-6-methylpyridazin-3(2H)-ones

Burcu Karayavuz — 2024-12-05

This study reports the synthesis and evaluation of a series of new pyridazin-3-ones with furan moieties 5a–j and 6a–f, to test for their antimycobacterial and antifungal activities. The structures of the target compounds were confirmed by elemental analysis and spectroscopic techniques (IR, mass, ¹H- and ¹³C-NMR). Amongst the compounds tested, 5e, 5g, 5i and 6e exhibited highest activity against Mycobacterium tuberculosis, while 5h, 6d and 6f showed moderate in vitro antifungal activities against Candida albicans and Candida parapsilosis.

Thermophysical investigation of glycol ethers in mannitol solutions at various temperatures

Nabaparna Chakraborty — 2024-12-05

Ultrasonic analysis can be very helpful to comprehend the molecular dynamics and interactions in liquid systems. Employing the Anton-Paar (DSA 5000 M) at concentrations and 0.1 MPa, sound speed as well as density of glycol ethers, i.e., phenoxyethanol (PE) and butoxyethanol (BE) in solutions of a well-known sugar alcohol (d-mannitol), were measured at 288.15–303.15 K. A variety of advanced acoustic-thermodynamic parameters, including apparent molar parameters, partial molar parameters and transfer molar properties, were estimated using the experimentally attained the velocity and density values. These derived values are used to express the interactions between solutes and their solvents. The propensity of the solute to generate or destroy structures in a solvent is also a subject of research. Analysis was done on the interactions between the molecules in the ternary mixture of d-mannitol and glycol ethers in aqueous medium.

Synthesis and biological evaluation of some new heterocyclic derivatives from substituted thiopyrimidine

Hadil Aziz — 2024-12-05

This study aimed at creation of a few new heterocyclic compounds that include sulfur and nitrogen atoms. Also, some chalcones, thiazolidine and Schiff base derivatives have been prepared. The spectroscopic data (IR, ¹H- and ¹³C-NMR) have verified the structure of the produced molecules. Interesting findings were obtained when several synthetic substances were physiologically tested against a range of pathogenic Gram-positive and Gram-negative bacteria.

Synthesis and in silico ADMET evaluation of new thiazole and thiazolidine-4-one derivatives as non-ulcerogenic analgesic and anti-inflammatory agents

Mansur Nassiri Koopaei — 2024-12-05

A series of 1,3-thiazoline-4-one derivatives bearing 2-phenoxyphenyl moiety, were synthesized as potential new analgesic and anti-inflammatory agents. The structures were confirmed by FT-IR, NMR and mass spectra. The abdominal constriction (writing) test was selected to evaluate analgesic activity and the results showed that nearly all of them were active, and the most potent was 10m with 96 % inhibition when compared to the control. The best compounds were selected to investigate the anti-inflammatory activity by carrageenan induced rat paw edema test. The results showed that compounds 8 and 10h were active from the 2^nd to 5^th hour of assessment. The ulcerogenic evaluation of two selected compounds showed that they are comparable with the vehicle control group and without any ulcerogenic effect potential. The target compounds showed an acceptable in silico ADME profile.

Fiber and microelements content in various types of wheat bread

Azra Redžepović-Đorđević — 2024-12-05

Various types of wheat bread are present in the Serbian market: white, brown, whole-wheat, wheat/rye, buckwheat/wheat, half-white, and corn/wheat bread. This research included the quantification of the content of total fiber, fiber fractions, and microelements (manganese, copper, iron, and zinc) in order to check whether the breads on the market contain the amounts that are proven beneficial for health. The aim was also to determine the contribution of these nutrients through the consumption of bread to the recommended daily intake. The results show that the bread from the Serbian market contains a large amount of arabinoxylan (1.2-2.6 g 100 g^-1) and that wheat/rye, brown, and whole wheat bread are sources of dietary fiber (4.0-4.6 g 100 g^-1). Also, an important result is that all types of bread except white, contain more than 15 % of dietary reference values for copper and manganese. The intake of total fiber (+100 %), arabinoxylan (+117 %), copper (+118 %), and manganese (+85 %) increases by replacing white bread with whole wheat bread, therefore it is of great interest to raise awareness among consumers about the beneficial foods that should be included in the diet. Methods applied in this research showed acceptable precision and accuracy and also proved to be quite simple for routine analysis work.

Thermal behavior of polymeric nickel(II) oxalate complex obtained through nickel(II) nitrate/ethylene glycol reaction

Mircea Niculescu — 2024-12-05

This paper describes the analysis of the thermal decomposition of polymeric nickel (II) oxalate complex, a homopolynuclear coordination compound having the formula [Ni(C₂O₄)(H₂O)₂]n×xnH₂O. The thermolysis was conducted in both dynamic oxidative and inert atmospheres by simultaneously applying thermogravimetry (TG), differential thermogravimetry (DTG) and differential thermal analysis (DTA). The proposed decomposition mechanism was confirmed using evolved gas analysis (EGA) technique via the Fourier transform infrared spectroscopy (FTIR) of the gaseous decomposition products. The solid-state decomposition products formed during heating were investigated by chemical analysis, FTIR, Raman spectroscopy and X-ray diffraction (XRD). The structure, morphology and properties of the final decomposition products were characterized by XRD, FTIR, energy dispersive X-ray spectroscopy (EDX) and transmission electron microscopy (TEM). These analyses show that the final decomposition product in oxidative atmosphere was nickel oxide, shaped as polygonal particles with widely distributed sizes. As for the results in inert atmosphere, they outlined a mixture of Ni and NiO as rhombohedral particles in a 3:2 mole ratio.