An Advanced Machine Learning Based Energy Management of Renewable Microgrids Considering Hybrid Electric Vehicles’ Charging Demand

Renewable microgrids are new solutions for enhanced security, improved reliability and boosted power quality and operation in power systems. By deploying different sources of renewables such as solar panels and wind units, renewable microgrids can enhance reducing the greenhouse gasses and improve the efficiency. This paper proposes a machine learning based approach for energy management in renewable microgrids considering a reconfigurable structure based on remote switching of tie and sectionalizing. The suggested method considers the advanced support vector machine for modeling and estimating the charging demand of hybrid electric vehicles (HEVs). In order to mitigate the charging effects of HEVs on the system, two different scenarios are deployed; one coordinated and the other one intelligent charging. Due to the complex structure of the problem formulation, a new modified optimization method based on dragonfly is suggested. Moreover, a self-adaptive modification is suggested, which helps the solutions pick the modification method that best fits their situation. Simulation results on an IEEE microgrid test system show its appropriate and efficient quality in both scenarios. According to the prediction results for the total charging demand of the HEVs, the mean absolute percentage error is 0.978, which is very low. Moreover, the results show a 2.5% reduction in the total operation cost of the microgrid in the intelligent charging compared to the coordinated scheme

Metabolomic profile, anti-trypanosomal potential and molecular docking studies of <i>Thunbergia grandifolia</i>

Trypanosomiasis is a protozoan disease transmitted via Trypanosoma brucei. This study aimed to examine the metabolic profile and anti-trypanosomal effect of methanol extract of Thunbergia grandifolia leaves. The liquid chromatography-high resolution electrospray ionisation mass spectrometry (LC-HRESIMS) revealed the identification of fifteen compounds of iridoid, flavonoid, lignan, phenolic acid, and alkaloid classes. The extract displayed a promising inhibitory activity against T. brucei TC 221 with MIC value of 1.90 μg/mL within 72 h. A subsequent in silico analysis of the dereplicated compounds (i.e. inverse docking, molecular dynamic simulation, and absolute binding free energy) suggested both rhodesain and farnesyl diphosphate synthase as probable targets for two compounds among those dereplicated ones in the plant extract (i.e. diphyllin and avacennone B). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling of diphyllin and avacennone were calculated accordingly, where both compounds showed acceptable drug-like properties. This study highlighted the antiparasitic potential of T. grandifolia leaves

Synthesis and Biological Evaluation of Some New Thiazolodiazepine Analogues as CNS Active Agents

PhDThe ultra‐short ac ng ac vity of ethyl 8‐oxo‐5,6,7,8‐tetrahydro‐thiazolo[3,2‐a] [1,3]diazepin‐3‐carboxylate (HIE‐124, 12), as a member of a novel class, which might overcome many of the disadvantages and problems that usually associated the use of thiopental or benzodiazepines as intravenous anesthetic agents has been reported. The present investigation is directed toward the synthesis of new derivatives of the parent thiazolo[3,2‐a][1,3]diazepine (HIE‐124, 12), in continuation to the previous patented efforts in this area. These derivatives possess the potential to exhibit a promising and varying range of CNS activities, including, among others, hypnotic and anticonvulsant activities. The proposed compounds were synthesized according to the designed strategy. Structure elucidation of the synthesized intermediates and final products was attained by the aid of IR, 1H, 13C NMR, and mass spectrometry. The synthesized compounds were evaluated for various CNS activities. The new analogues Ethyl 3‐methyl‐8‐oxo‐5,6,7,8‐tetrahydro‐thiazolo[3,2‐a] [1,3]diazepine‐2‐carboxylate (35) and 2‐Bromo‐3‐methyl‐6,7‐dihydro‐thiazolo[3,2‐a] [1,3]diazepin‐8(5H)‐one (40) showed marginal hypnotic potency compared to what was reported about the parent compound HIE‐124 (12). Biological screening results allowed the allocation of two potent anticonvulsant agents worth patency. Compounds 35 and 40 proved to be the most active compounds in the present inves ga on as an convulsants with remarkable 100% protec on against PTZ induced convulsions as compared with the standard drug valproic acid. It is worth mentioning that compounds 35 (0.78 mmole/kg) and 40 (0.39 mmole/kg) proved to be almost two and four fold more ac ve, respec vely; than the used posi ve control sodium valproate (1.38 mmole/kg). Structure activity correlation of the obtained results revealed that, CNS activity is embedded in the structure core (8‐oxo‐5,6,7,8‐tetrahydro‐thiazolo[3,2‐a][1,3]diazepine) of the investigated compounds. Structure activity relationships (SAR) were deduced from the obtained data. These studied 8‐oxo‐5,6,7,8‐tetrahydro‐thiazolo[3,2‐a][1,3]diazepine analogues could be considered as useful templates for future development and further derivatization or modification to obtain more potent CNS active compounds

Synthesis, Biological Evaluation and 2D-QSAR Study of Halophenyl Bis-Hydrazones as Antimicrobial and Antitubercular Agents

In continuation of our endeavor towards the development of potent and effective antimicrobial agents, three series of halophenyl bis-hydrazones (14a–n, 16a–d, 17a and 17b) were synthesized and evaluated for their potential antibacterial, antifungal and antimycobacterial activities. These efforts led to the identification of five molecules 14c, 14g, 16b, 17a and 17b (MIC range from 0.12 to 7.81 μg/mL) with broad antimicrobial activity against Mycobacterium tuberculosis; Aspergillus fumigates; Gram positive bacteria, Staphylococcus aureus, Streptococcus pneumonia, and Bacillis subtilis; and Gram negative bacteria, Salmonella typhimurium, Klebsiella pneumonia, and Escherichia coli. Three of the most active compounds, 16b, 17a and 17b, were also devoid of apparent cytotoxicity to lung cancer cell line A549. Amphotericin B and ciprofloxacin were used as references for antifungal and antibacterial screening, while isoniazid and pyrazinamide were used as references for antimycobacterial activity. Furthermore, three Quantitative Structure Activity Relationship (QSAR) models were built to explore the structural requirements controlling the different activities of the prepared bis-hydrazones

Marine-Inspired Bis-indoles Possessing Antiproliferative Activity against Breast Cancer; Design, Synthesis, and Biological Evaluation

Diverse indoles and bis-indoles extracted from marine sources have been identified as promising anticancer leads. Herein, we designed and synthesized novel bis-indole series 7a&ndash;f and 9a&ndash;h as Topsentin and Nortopsentin analogs. Our design is based on replacing the heterocyclic spacer in the natural leads by a more flexible hydrazide linker while sparing the two peripheral indole rings. All the synthesized bis-indoles were examined for their antiproliferative action against human breast cancer (MCF-7 and MDA-MB-231) cell lines. The most potent congeners 7e and 9a against MCF-7 cells (IC50 = 0.44 &plusmn; 0.01 and 1.28 &plusmn; 0.04 &mu;M, respectively) induced apoptosis in MCF-7 cells (23.7-, and 16.8-fold increase in the total apoptosis percentage) as evident by the externalization of plasma membrane phosphatidylserine detected by Annexin V-FITC/PI assay. This evidence was supported by the Bax/Bcl-2 ratio augmentation (18.65- and 11.1-fold compared to control) with a concomitant increase in the level of caspase-3 (11.7- and 9.5-fold) and p53 (15.4- and 11.75-fold). Both compounds arrested the cell cycle mainly in the G2/M phase. Furthermore, 7e and 9a displayed good selectivity toward tumor cells (S.I. = 38.7 and 18.3), upon testing of their cytotoxicity toward non-tumorigenic breast MCF-10A cells. Finally, compounds 7a, 7b, 7d, 7e, and 9a were examined for their plausible CDK2 inhibitory action. The obtained results (% inhibition range: 16%&ndash;58%) unveiled incompetence of the target bis-indoles to inhibit CDK2 significantly. Collectively, these results suggested that herein reported bis-indoles are good lead compounds for further optimization and development as potential efficient anti-breast cancer drugs

Simultaneous Quantification of a Neoadjuvant Treatment Used in Locally Advanced Breast Cancer Using an Eco-Friendly UPLC-MS/MS Method: A Pharmacokinetic Study in Rat Plasma

Recently, neoadjuvant treatment has turned out to be a feasible alternative for individuals suffering from locally advanced breast cancer. The neoadjuvant therapy is a type of chemotherapy that is given either before or after surgeries to diminish a tumor and minimize the likelihood of recurrence. This article demonstrates the development of a unique bioanalytical validated sensitive method by means of an ultra high performance liquid chromatography–tandem mass spectrometry (UPLC–MS/MS) approach for the concurrent estimation of neoadjuvant treatments including 5-Fluorouracil, Doxorubicin, and Capecitabine in rat plasma. Samples were prepared using the fine minor QuEChERS process and analyzed using a Shimadzu-C18 column via an isocratic separation. Acetonitrile:water in the ratio of (30:70) (both containing 0.1 percent formic acid v/v) was the mobile phase employed at a flow rate of 0.20 mL/min. At concentrations of 50.00–500.00 ng/mL for 5-Fluorouracil, 25.00–500.00 ng/mL for Doxorubicin, and 5.00–100.00 ng/mL for Capecitabine, the procedure was shown to be linear. The limit of detection (LOD) was assessed in ng/mL and varied from 1.33 to 13.50. Relative standard deviations for precision were below 2.47 percent over the whole concentration range. For all analytes, the average recovery rate varied from 73.79 to 116.98 percent. A preliminary pharmacokinetic study was successfully performed in real rats to evaluate the procedure efficiency

Cancer stem cells CD133 inhibition and cytotoxicity of certain 3-phenylthiazolo[3,2-<i>a</i>]benzimidazoles: design, direct synthesis, crystal study and <i>in vitro</i> biological evaluation

<p>Cancer stem cells (CSCs) have been objects of intensive study since their identification in 1994. Adopting a structural rigidification approach, a novel series of 3-phenylthiazolo[3,2-<i>a</i>]benzimidazoles <b>4a–d</b> was designed and synthesised, in an attempt to develop potent anticancer agent that can target the bulk of tumour cells and CSCs. The anti-proliferative activity of the synthesised compounds was evaluated against two cell lines, namely; colon cancer HT-29 and triple negative breast cancer MDA-MB-468 cell lines. Also, their inhibitory activity against the cell surface expression of CD133 was examined. In particular, compound <b>4b</b> emerged as a promising hit molecule as it manifested good antineoplastic potency against both tested cell lines (IC₅₀ = 9 and 12 μM, respectively), beside its ability to inhibit the cell surface expression of CD133 by 50% suggesting a promising potential of effectively controlling the tumour by eradicating the tumour bulk and inhibiting the proliferation of the CSCs. Moreover, compounds <b>4a</b> and <b>4c</b> showed moderate activity against HT-29 (IC₅₀ = 21 and 29 μM, respectively) and MDA-MB-468 (IC₅₀ = 23 and 24 μM, respectively) cell lines, while they inhibited the CD133 expression by 14% and 48%, respectively. Finally, a single crystal X-ray diffraction was recorded for compound <b>4d</b>.</p

The Antioxidant and Enzyme Inhibitory Potential of <i>n</i>-Hexane-Extracted Oils Obtained from Three Egyptian Cultivars of the Golden Dewdrop <i>Duranta erecta</i> Linn. Supported by Their GC-MS Metabolome Analysis and Docking Studies

Duranta erecta Linn. has a longstanding history for use in folk remedy for several disorders. Its hydroalcoholic extract has been investigated intensely in the treatment of many ailments, but to date very few data are presented to explain the pharmacological use of its oil. In this study, the chemical profiles of the leaf oils extracted from three Egyptian Duranta erecta cultivars, namely ‘Green’, ‘Golden edge’, and ‘Variegata’ are traced using GC-MS analysis. D. erecta ‘Green’ showed predominance of vitamin E (22.7%) and thunbergol (15%) whereas D. erecta ‘Golden edge’ and ‘Variegata’ contained tetratetracontane as a major component in their oils. The highest phenolic and flavonoid contents, displayed as gallic acid and rutin equivalents per gram oil, respectively, were observed in the ‘Golden edge’ and ‘Variegata’ cultivars, which was reflected by their strong DPPH and ABTS scavenging activities as well as the highest reducing power in both CUPRAC and FRAP assays. D. erecta ‘Green’ displayed better metal chelating potential, which may be attributed to its content of vitamin E. All cultivars showed similar enzyme inhibitory profiles. The best inhibition of α-glucosidase and α-amylase was observed by D. erecta ‘Green’. In silico studies of the major constituents docked on the active sites of the target enzymes NADPH oxidase, amylase, glucosidase, butyrylcholinesterase, and tyrosinase revealed high binding scores, which justified the biological activities of the tested oils

GC/MS Analysis of Essential Oil and Enzyme Inhibitory Activities of Syzygium cumini (Pamposia) Grown in Egypt: Chemical Characterization and Molecular Docking Studies

Syzygium cumini (Pomposia) is a well-known aromatic plant belonging to the family Myrtaceae, and has been reported for its various traditional and pharmacological potentials, such as its antioxidant, antimicrobial, anti-inflammatory, and antidiarrheal properties. The chemical composition of the leaf essential oil via gas chromatography–mass spectrometry (GC/MS) analysis revealed the identification of fifty-three compounds representing about 91.22% of the total oil. The identified oil was predominated by α-pinene (21.09%), followed by β-(E)-ocimene (11.80%), D-limonene (8.08%), β-pinene (7.33%), and α-terpineol (5.38%). The tested oil revealed a moderate cytotoxic effect against human liver cancer cells (HepG2) with an IC50 value of 38.15 ± 2.09 µg/mL. In addition, it effectively inhibited acetylcholinesterase with an IC50 value of 32.9 ± 2.1 µg/mL. Furthermore, it showed inhibitory properties against α-amylase and α-glucosidase with IC50 values of 57.80 ± 3.30 and 274.03 ± 12.37 µg/mL, respectively. The molecular docking studies revealed that (E)-β-caryophyllene, one of the major compounds, achieved the best docking scores of −6.75, −5.61, and −7.75 for acetylcholinesterase, α-amylase, and α-glucosidase, respectively. Thus, it is concluded that S. cumini oil should be considered as a food supplement for the elderly to enhance memory performance and for diabetic patients to control blood glucose