Journal of the Chilean Chemical Society

DRUG DESIGN OF MEDICINAL PLANTS AS A TREATMENT OF OMICRON VARIANT (COVID-19 VARIANT B.1.1.529)

2022-09-08T13:03:12+00:00

The goal of this paper was determining the physical and chemical properties of some medicinal plants which are used against the Omicron Variant (Covid-19 variant B.1.1.529) symptoms. In this work, seven medicinal species for the most frequently symptoms of Omicron disease such as fever, cough, sore throat, shortness of breath, anorexia, muscle-joint pain, headache and Nausea-vomiting based on the fidelity level index has been accomplished.

Positive stranded RNA viruses, coronaviruses (CoVs), can infect humans and multiple species of animals through enteric, respiratory, and central nervous system diseases with attractive targets for designing anti- Omicron conjunction. In this work, it has been investigated the compounds of thymol, gingerol, salvinorina A, cynnamil, curcumin, pulegone and rosmarinic acid as a probable anti pandemic Omicron receptor derived from medicinal plants and herbs of thyme, ginger , salvia divinorum, cinnamon leaves, curcuma longa (turmeric) , mentha pulegium (pennyroyal) and rosemary, respectively.

Anti-Omicron through the hydrogen bonding using the physicochemical properties including heat of formation, Gibbs free energy, electronic energy, charge distribution of active parts in the hydrogen bonding, NMR estimation of medicinal ingredients jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the Omicron, positive frequency and intensity of different normal modes of these structures have been evaluated. The theoretical calculations were done at various levels of theory to gain the more accurate equilibrium geometrical results, and IR spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually determined to elucidate the structural flexibility and substrate binding of seven medicinal plants jointed to active site of Omicron molecule. A comparison of these structures with two configurations provides new insights for the design of substrate-based anti-targeting Omicron. This indicates a feasible model for designing wide-spectrum of anti- Omicron drugs.

The structure-based optimization of these structures has yielded two more efficacious lead compounds, N and O atoms through forming the hydrogen bonding (H-bonding) with potent anti- Omicron Variant (Covid-19 variant B.1.1.529) .

SYNTHESIS, CHARACTERIZATION OF Mn3O4: ADSORPTION APPLICATION AND ANTIBACTERIAL EVALUATION

2022-09-08T13:03:12+00:00

Mn₃O₄ were synthesized via the hydrothermal method at 200°C for 24 h, using surfactants. The resultant products were examined by powder X-ray diffraction (XRD), Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR), transmission electronic microscope (TEM), UV-visible spectroscopy and BET surface area analysis. The as-prepared materials were used for the adsorption of methylene blue dye (MB). The effect of various experimental parameters (initial concentration, adsorbent dose and temperature) and optimal experimental conditions were ascertained by response surface methodology using Doehlert model. Finally, the antibacterial activity of Mn₃O₄ nanoparticles was tested.

SYNTHESIS OF AG0 NANOPARTICLES FROM EXTRACT AND ETHANOLIC AND AQUEOUS FRACTIONS OF LEAVES AND PETALS OF HIBISCUS ROSA-SINENSIS L.

2022-09-15T02:51:16+00:00

The synthesis of nanoparticles from plant extracts has become an interesting line of research in recent years. The purpose of the study was the synthesis of silver nanoparticles (NSP) from silver nitrate, aqueous and ethanol 80% extracts obtained by ultrasound-assisted extraction, as well as fractions of chloroform, ethyl acetate and water, of flower petals and leafs of Hibiscus rosa-sinensis L. The ethanolic extract of petals of H. rosa-sinensis L. was analyzed by UHPLC-ESI-Q-Orbitrap-MS/MS identifying pelargonidin, petunidin, kaempferol, luteolin and orientin. Characterization of NSP by UV-Visible spectrophotometry gave a l_maxat 400,631 nm and 389,411 nm for NSP obtained with ethanolic extract of flower petals and leafs, l_max at 402,270 nm and 391,057 nm for NSP of aqueous extracts of flower petals and leafs respectively. FTIR confirmed the reduction of Ag⁺ ions to Ag⁰ ions in NSP. Dynamic light dispersion (DLS) showed an effective diameter of the NSP from extracts, less than 80 nm and for NSP from fractions was less at 53 nm and near-zero polydispersity indices. Electron field emission scanning microscopy (FE-SEM) showed a particle size between 17 - 32 nm for NSP from extracts, and 15 - 26 nm for NPS from fractions, which showed a spherical structure. Energy dispersion X-ray spectroscopy (EDS) confirmed the elemental composition of NSP showing mostly silver (60.44%), oxygen (32.48%) and potassium (4.97%). This study revealed that the compounds from the extracts of Hibiscus rosa-sinensis L. are good reducing and stabilizing agents for the synthesis of silver nanoparticles, being pH 9 optimal for synthesis.

TARGETING THE MAIN PROTEASE AND THE SPIKE PROTEIN OF SARS-COV-2 WITH NATURALLY OCCURRING COMPOUNDS FROM SOME CAMEROONIAN MEDICINAL PLANTS: AN IN-SILICO STUDY FOR DRUG DESIGNING

2022-09-12T20:38:30+00:00

Despite the social distancing and hygiene rules prescribed by the WHO, the novel Corona-virus is still on the way of a significant rapid rise in deaths. Therefore, identification of chemotherapeutic drugs against Corona Viral Infection all around the world is still requires. Some medicinal plants have a valuable therapeutic effect when mixt with honey, the obtained formulations are preliminary use in Cameroon against viral infection particularly respiratory infections. In this work, we looked for the potential anti-SARS-CoV-2 molecule throw execution of in silico computational studies of six Cameroonian plants intervening in the treatment respiratory infections in apiphytotherapy. AutoDock Vina was used for docking studies against SARS-CoV-2 Mpro and SP. We further conducted of pharmacokinetics properties and the safety profile of compounds with the top score in order to identify the best drug candidates. Totally 100 compounds were screened, of these, eighteen showed high binding affinity against SARS-CoV-2 Mpro and SP. The results suggest the effectiveness of compounds 10 and 17 obtained from Citrus Sinensis as potent drugs against SARS-CoV-2 as they tightly bind to its Mpro and SP with low binding energies. The stability of the two compounds complexed with Mpro and SP was validated through MD simulation. The availability of potent protein inhibitors and diverse of compounds from Cameroon flora scaffolds indicate the feasibility of developing potent main protease and spikes proteins inhibitors as antivirals for COVID-19. Based on further in vivo and in vitro experiments and clinical trials, some of these phytoconstituents could be proposed for effective inhibition of the replication of the SARS-CoV-2.

MODIFIED D-GLUCOFURANOSE COMPUTATIONALLY SCREENING FOR INHIBITOR OF BREAST CANCER AND TRIPLE BREAST CANCER: CHEMICAL DESCRIPTOR, MOLECULAR DOCKING, MOLECULAR DYNAMICS AND QSAR

2022-09-08T13:03:12+00:00

Drug discovery and the process of new drug design have been formulated much easier in the past two decades by introducing and proliferation of combined physical and biochemical process from computing capabilities and computational approaches. Since the breast cancer is one of the life-threatening problems globally, and no effective prescription is still now invented or not available in the market or medical treatment. Although few is just touched on the market, but the remedy has consisted of severe side effects and low efficiency. Regarding that fact, the D-Glucofuranose and its derivative have been designed by the quantum calculation, molecular docking, ADMET and SAR analysis. For molecular docking, the cancer protease (3hb5) and triple-negative breast cancer protease (4pv5) are selected whereas the binding affinity is at ranging from -6.20 to -10.40 kcal/mol, and it is slightly lower than cancer protease (3hb5) for triple-negative breast cancer protease (4pv5). Our comprehensive study has shown that 03, 05, and 08 could be considered the potential drug comparison with standard. These three drugs completed all the criteria, including high binding energy, non-toxic, non-carcinogenic, and highly soluble in biological system.

EFFECT OF PHOTOSYNTHETIC BACTERIA BASED FEEDSTOCK AND TEMPERATURE ON BIODIESEL YIELD USING MICROWAVE ASSISTED TRANSESTERIFICATION WITH AN APPLICATION OF BOX BEHNKEN SUPPORTED RESPONSE SURFACE METHODOLOGY

2022-09-15T02:53:11+00:00

Algae based third generation biodiesel production is a recent advancement in renewable energy due to its minimal land requirements, cultivation in wastelands etc than food stock based second generation biodiesel production. This paper addresses on the study the optimum yield of biodiesel produced from oxygenic photosynthetic bacteria-based Spirulina Platensis algae by microwave assisted transesterification. Effect of microwave irradiation time which affects the temperature on the extraction of algal oil and simultaneous in-situ transesterification was investigated for biodiesel production. The response surface methodology using Box Behnken Design was used to analyze constituent parameters like catalyst concentration, alcohol concentration and process parameters like microwave time. Results indicate that microwave assisted transesterification produces 71.7% of biodiesel with respect to algae dry weight at catalyst concentration of 1.6%, with alcohol concentration of 1:9.7 and microwave irradiation time of 3.2 minutes

IN-SILICO SCREENING OF PLANT-DERIVED NATURAL COMPOUNDS FOR THEIR ANTI- COVID-19 POTENTIAL

2022-09-15T02:56:01+00:00

The novel coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) began in Wuhan, China, in December 2019 and quickly spread across the worldwide. It becomes a global pandemic and risk to the healthcare system of almost every nation around the world. In this study thirty natural compounds of 19 Indian herbal plants were used to analyze their binding with eight proteins associated with COVID -19. Based on the molecular docking as well as ADMET analysis, isovitexin, glycyrrhizin, sitosterol, and piperine were identified as potential herbal medicine candidates. On comparing the binding affinity with Ivermectin, we have found that the inhibition potentials of the Trigonella foenum-graecum (fenugreek), Glycyrrhiza glabra (licorice), Tinospora cordifolia (giloy) and Piper nigrum (black pepper) are very promising with no side-effects.

SUBSTITUTED HETEROCYCLIC CHALCONES: ELECTROCHEMICAL, SPECTROSCOPIC AND THEORETICAL STUDY

2022-09-12T14:30:48+00:00

We have studied the electronic and electrochemical properties of seven substituted heterocyclic chalcones (CHL 1-6) wich are functionalized with 2-thienyl groups. The phenyl ring of the chalcone scaffold has been substituted in orto or para position with electron donnor and acceptor groups (-F, -NO₂, -CH₃O). The electrochemical features were analyzed by cyclic voltammetry; irreversible processes were observed and attributed to the oxidation and reduction of the 2-thienyl group and the carbonyl group of the chalcone, respectively. DFT calculations were made to gain more in-depth understanding of their electronic properties. Relatively high HOMO level and low LUMO values were calculated, E_g values computed varies between 3.0-3.29 eV. These values enable us to postulate that these type of compounds are suitable building blocks to fabricate optoelectronic devices.

REMOVAL OF ANTIBIOTIC EMERGING POLLUTANTS: AN OVERVIEW

2022-09-15T02:59:56+00:00

In recent decades the presence of pollutants has grown considerably around the world, along with the scarcity of fresh water. One of the environmental problems that has intensified lately is the presence of antibiotic resistant strains and the appearance of resistant genes due to the misuse and high worldwide consumption of this type of pharmaceutical products. Therefore, the number of investigations has been intensified to address these great problems that can affect public health and cause great economic losses around the world. For this reason, in this review, different antibiotics removal techniques in water have been compiled and analyzed critically.

A SYSTEMATIC REVIEW ON SECONDARY METABOLITES OF GENUS SOPHORA: CHEMICAL DIVERSITY

2022-09-08T13:03:12+00:00

The genus Sophora (Fabaceae) has been used by different cultures for medicinal and ceremonial reasons. This has led to describe and isolate the compounds present in the different parts of different species. In this review, we surveyed the secondary metabolites present in 20 different species of Sophora, which have been identified, isolated, and purified between 1969 and 2020. The aims of this review are demonstrate the spatial temporal evolution of research in the identification of secondary metabolites in the genus Sophora and determine the secondary metabolites identified and classified in the different species of the genus Sophora which may serve as a potential guide for future research. The countries with the highest number of species studied are China, South Korea, and the United States of America. The species that presented a greater identification of compounds are S. alopecuroides, S. secundiflora, S. tonkinensis and S. flaveceses, presenting a wide variety of compounds such as alkaloids, flavonoids, flavones, flavanones, chalcones, among others. The most studied plant parts in research are the roots, seed, and leaves, but in some species only one part was studied, leaving the possibility of studying the rest of the plant. And the difference in the presence of compounds in species that are present in different geographic positions should be considered for future studies.

TOXICOLOGY ASSOCIATED WITH HEAVY METALS FOUND IN COSMETICS

2022-09-08T13:03:12+00:00

Cosmetics have been used by humans since the start of human civilization. Initially, it was typically consisting of natural products but to get prompt results, heavy metals were frequently added to cosmetics to accelerate the affects. Heavy metals such as mercury (Hg), lead (Pb), cadmium (Cd) and chromium (Cr) are detected in various cosmetic products; most frequently color cosmetics, herbal cosmetics, hair cosmetics, face-body care products and beauty cosmetic products. These metals are included in toxic metals. The application of cosmetics to different body parts leads to the absorption of metals through the stratum corneum into the blood, accumulate or replace essential elements of different biomolecules which triggers the unfavorable effects. Reported data show that in some common cosmetic products toxic metals may be present greater than permissible limit. The United States Food and Drug Administration (FDA) and World Health Organization (WHO) have established the highest permissible limit of exposure for heavy metals in different cosmetic products. However, commonly in developing world no care is taken for permissible limit set by FDA and WHO and to obey cosmetic production legislations which resulted in fatal health consequences. Thus, in this review article we are focusing on the permissible limits, hazardous effects of the toxic metals and mechanisms associated with the hazardous effects related to heavy metals found in cosmetics. Owing to the growing usage of cosmetics it is necessary to explore the possible sources and routs of metals toxicity to fix the hazardous effects related to heavy metals found in cosmetics.

REMOVAL OF AMOXICILLIN VIA DIFFERENT METHODS, EMPHASIZING REMOVAL BY BIOPOLYMERS AND ITS DERIVATIVES. AN OVERVIEW.

2022-09-15T03:04:25+00:00

Although pharmaceutical compounds such as antibiotics have been of great help to animals and humans, the excessive use of them have become a global problem due to the resistance of pathogens to these drugs, for this reason a series of methods have been reported that we will see below that allow to remove efficiently, economically, and environmentally friendly compounds such as antibiotics.

The aim of this overview is the removal of amoxicillin via different methods, emphasizing removal by biopolymers and its derivatives.

DYNAMIC OF HERBICIDES IN SOIL AND SOIL MODIFIED WITH CLAY AND /OR HUMUS

2022-09-15T03:09:53+00:00

ABSTRACT

Herbicides are one of the most widely used agrochemical classes around the world. They help farmers to protect their crops against weeds. However, they can move through the soil profile polluting water resources and adversely affect human health. Groundwater is an important source for the production of drinking water in many places of the world and the presence of pesticide residues in groundwater is a serious threat to the health of consumers of drinking water.

In this work, the behavior of two herbicides Atrazine and Trifluralin were study in an agricultural soil: Alhue soil and this soil modified whit clay (Kaolinite) and organic matter (Humus).

The original soil and modified soil samples were characterized by their physicochemical properties: pH, EC, OC and texture. The analytical method was optimized for the quantification of Atrazine and Trifluralin by High Performance Liquid Chromatography (HPLC). The contact time, adsorption/desorption isotherms, persistence of both compounds in the soil samples and modified soil samples with clay and/or organic matter was studied.

In general, all sorption curves for Trizine and Trifuralin in the modified soil samples were similar with relatively low adsorption for Trifuralin indicating that the soil modifications were not significant. The kinetic of sorption process was described by Elovich model

Both herbicides present a low Koc value, however, they present different types of adsorption, being for Atrazine a moderate adsorption and for Trifluralin a weak adsorption, which implies that both herbicides could be distributed in bodies of water as they are not fixed by organic matter. However, it should be noted that Atrazine presents higher Koc values than Trifluralin in all soil samples, which could mean that Atrazine would be less bioavailable than Trifluralin. Values obtained in the Pearson correlation of CO (%) and % of clay are expected since, when observing the results obtained in the Kd parameters for soils modified by both herbicides, they show that the higher the % of the physicochemical parameter, the higher the adsorption of the compound by the soil. The persistence of the pesticides showed that with both the addition of Kaolinite and Humus to the soil increases the half-life time for both herbicides. The results of the GUS index showed that both Atrazine and Trifluralin would be classified as leachable compounds in all soil samples