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Sci. Pharm., Volume 88, Issue 1 (March 2020) – 16 articles

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14 pages, 988 KiB  
Article
Thiazole-Bearing 4-Thiazolidinones as New Anticonvulsant Agents
by Mariia Mishchenko, Sergiy Shtrygol, Danylo Kaminskyy and Roman Lesyk
Sci. Pharm. 2020, 88(1), 16; https://doi.org/10.3390/scipharm88010016 - 24 Mar 2020
Cited by 52 | Viewed by 6094
Abstract
Here, we describe the synthesis and anticonvulsant activity of thiazole-bearing hybrids based on 2-imino-4-thiazolidinone and 2,4-dioxothiazolidine-5-carboxylic acid cores. The structure of target compounds was based on the following: (i) A combination of two thiazole cores; (ii) similarity to ralitolin’s [...] Read more.
Here, we describe the synthesis and anticonvulsant activity of thiazole-bearing hybrids based on 2-imino-4-thiazolidinone and 2,4-dioxothiazolidine-5-carboxylic acid cores. The structure of target compounds was based on the following: (i) A combination of two thiazole cores; (ii) similarity to ralitolin’s structure; (iii) the compliance with structural requirements for the new anticonvulsants. Target compounds were synthesized via known approaches based on Knoenavegel reaction, alkylation reaction, and one-pot three-component reaction. Anticonvulsant properties of compounds were evaluated in two different models—pentylenetetrazole-induced seizures and maximal electroshock seizure tests. Among the tested compounds 5Z-(3-nitrobenzylidene)-2-(thiazol-2-ylimino)-thiazolidin-4-one Ib, 2-[2,4-dioxo-5-(thiazol-2- ylcarbamoylmethyl)-thiazolidin-3-yl]-N-(2-trifluoromethylphenyl)acetamide IId and (2,4-dioxo-5- (thiazol-2-ylcarbamoylmethylene)-thiazolidin-3-yl)acetic acid ethyl ester IIj showed excellent anticonvulsant activity in both models. The directions of compounds modification based on SAR aspects were discussed. The results of the study provide a basis for further study of the anticonvulsant properties of selected thiazole-thiazolidinones. Full article
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14 pages, 2324 KiB  
Article
Development and Evaluation of Curcumin Liquid Crystal Systems for Cervical Cancer
by Sheba R David, Nurul Akmar Binti Anwar, Koh Rhun Yian, Chun-Wai Mai, Sanjoy Kumar Das and Rajan Rajabalaya
Sci. Pharm. 2020, 88(1), 15; https://doi.org/10.3390/scipharm88010015 - 23 Mar 2020
Cited by 13 | Viewed by 5125
Abstract
Curcumin is a hydrophobic compound with good anti-proliferative, anti-oxidative, and anti-cancer properties but has poor bioavailability. Liquid crystals (LC) can accommodate both hydrophilic and hydrophobic drugs. The aim of this study was to formulate and evaluate a novel vaginal drug delivery system for [...] Read more.
Curcumin is a hydrophobic compound with good anti-proliferative, anti-oxidative, and anti-cancer properties but has poor bioavailability. Liquid crystals (LC) can accommodate both hydrophilic and hydrophobic drugs. The aim of this study was to formulate and evaluate a novel vaginal drug delivery system for cervical cancer using a curcumin LC system. The curcumin LC system was formulated using surfactant, glycerol, and water together with curcumin. Three types of surfactants were used to optimize the formulation, i.e., Tween 80, Cremphor EL, and Labrasol. The optimized formulations were subjected to physicochemical analysis, and their efficacy was evaluated in HeLa cells. The pH of the formulations was in the range of 3.91–4.39. Environmental scanning electron microscopy (ESEM) observations revealed spherical as well as hexagonal micelles. In vitro release of LC curcumin from vaginal simulated fluid (VSF, pH 4.5) showed a release from 20.47% to 87.25%. The IC50 of curcumin in HeLa cells was 22.5 μg/mL, while the IC25 and IC75 were 6.5 μg/mL and 35μg/mL, respectively. The cytotoxicity of the formulations was determined in comparison with liquid crystals without curcumin and pure curcumin by performing a t-test based on a significance level of p less than or equal to 0.05 (p ≤ 0.05). The curcumin LC system was able to release the required amount of drug and was effective against the cervical cancer cell line examined. Full article
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12 pages, 1362 KiB  
Article
P-Glycoprotein/ABCB1 Might Contribute to Morphine/Cisplatin-Induced Hepatotoxicity in Rats
by Azza A.K. El-Sheikh
Sci. Pharm. 2020, 88(1), 14; https://doi.org/10.3390/scipharm88010014 - 18 Mar 2020
Cited by 4 | Viewed by 4498
Abstract
To investigate combined effect of the anticancer drug cisplatin (CP) and the opiate analgesic morphine (MOR) on liver, rats were administered MOR (10 mg/kg/day i.p. for 10 days), with or without CP (7.5 mg/kg i.p. once at day 5 of the study). MOR [...] Read more.
To investigate combined effect of the anticancer drug cisplatin (CP) and the opiate analgesic morphine (MOR) on liver, rats were administered MOR (10 mg/kg/day i.p. for 10 days), with or without CP (7.5 mg/kg i.p. once at day 5 of the study). MOR or CP alone caused deterioration of liver function tests and induced damage to histological architecture of liver. In addition, each drug alone caused hepatic oxidative stress, as evident by significant increase of malondialdehyde and nitric oxide, as well as the significant decrease in GSH, catalase and SOD compared to control. Administration of either MOR or CP also caused liver inflammation, evident by the increase in the pro-inflammatory cytokines; TNF-α and IL-6. In addition, either MOR or CP induced liver apoptosis, as shown by significant increase in expression of the pro-apoptotic marker; caspase 3 compared to control. Either MOR or CP also caused up-regulation of the efflux transporter P-glycoprotein (P-gp). Combining MOR with CP caused deterioration in all parameters tested compared to CP alone. Thus, treatment with MOR worsened CP-induced hepatotoxicity through oxidative stress, inflammation and apoptosis mechanisms. In addition, both drugs contributed to the up-regulation of P-gp, which might be a new mechanism for their hepatotoxic effects. Full article
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8 pages, 957 KiB  
Article
Pharmacokinetics and Dose Proportionality of Betahistine in Healthy Individuals
by Duaa J. Al-Tamimi, Afaq M. Ammoo, Mays E. Alani and Jaafar J. Ibraheem
Sci. Pharm. 2020, 88(1), 13; https://doi.org/10.3390/scipharm88010013 - 11 Mar 2020
Cited by 5 | Viewed by 10045
Abstract
Betahistine dihydrochloride is widely used to reduce the severity and frequency of vertigo attacks associated with Ménière’s disease. Betahistine is an analogue of histamine, and is a weak histamine H1 receptor agonist and potent histamine H3 receptor antagonist. The recommended therapeutic dose for [...] Read more.
Betahistine dihydrochloride is widely used to reduce the severity and frequency of vertigo attacks associated with Ménière’s disease. Betahistine is an analogue of histamine, and is a weak histamine H1 receptor agonist and potent histamine H3 receptor antagonist. The recommended therapeutic dose for adults ranges from 24 to 48 mg given in doses divided throughout the day. Betahistine undergoes extensive first-pass metabolism to the major inactive metabolite 2-pyridyl acetic acid (2PAA), which can be considered a surrogate index for quantitation of the parent drug due to extremely low plasma levels of betahistine. The aim of the present investigation was to assess the pharmacokinetics and dose proportionality of betahistine in Arabic healthy adult male subjects under fasting conditions. A single dose of betahistine in the form of a 8, 16, or 24 mg tablet was administered to 36 subjects in randomized, cross-over, three-period, three-sequence design separated by a one week washout period between dosing. The pharmacokinetic parameters Cmax, AUC0–t, AUC0–∞, Tmax, and Thalf were calculated for each subject from concentrations of 2-PAA in plasma, applying non-compartmental analysis. The current study demonstrated that betahistine showed linear pharmacokinetics (dose proportionality) in an Arabic population over the investigated therapeutic dose range of 8–24 mg. Full article
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12 pages, 1051 KiB  
Article
Correlation between Cyclosporine Blood Levels and Area under Blood Concentration Time Curve in Iraqi Bone Marrow Transplant Patients Treated with Neoral® Oral Solution
by Hassan M. Abass, Kawther F. Al-Tamimi, Duaa J. Al-Tamimi and Jaafar J. Ibraheem
Sci. Pharm. 2020, 88(1), 12; https://doi.org/10.3390/scipharm88010012 - 11 Mar 2020
Cited by 5 | Viewed by 6004
Abstract
Cyclosporine is a potent immunosuppressive drug. It has a narrow therapeutic index, and therefore the measurement of cyclosporine’s blood concentration is essential to obtain optimal therapy. Measurement of the area under the blood concentration-time curve (AUC) is reflective of total drug exposure. However, [...] Read more.
Cyclosporine is a potent immunosuppressive drug. It has a narrow therapeutic index, and therefore the measurement of cyclosporine’s blood concentration is essential to obtain optimal therapy. Measurement of the area under the blood concentration-time curve (AUC) is reflective of total drug exposure. However, for organ transplant patients, the measurement of AUC involves many problems and difficulties. Thus, it is more clinically acceptable to use a single blood sample as a surrogate index of total drug exposure. Fifty-four adults bone marrow transplant Iraqi patients were given cyclosporine every 12 h as prophylaxis using Neoral® oral solution. Steady-state blood concentrations were monitored for each patient at zero time and then at 1, 2, 3, 4, 6, 8, 10, and at 12 h post-dosing. Cyclosporine blood levels were determined by using AXSYM automated immuno-analyzer which is a fluorescence polarization immunoassay (FPIA). The present investigation demonstrated the best correlation between C2 and the corresponding AUC0–4h and AUC0–12h compared to other concentrations. After two months of cyclosporine therapy, no unexpected biochemical changes and adverse effects were registered. It is concluded from this study that a single blood sample obtained at 2 h post-dosing (C2) and possibly at 3 h post dosing (C3) are ideal surrogate indexes for reflecting total drug exposure, and therefore may be used in clinical practice for predicting therapeutic and toxic effects of cyclosporine. Full article
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14 pages, 4057 KiB  
Article
Cytotoxicity of Standardized Curcuminoids Mixture against Epithelial Ovarian Cancer Cell Line SKOV-3
by Heba Almosa, Mihal Alqriqri, Iuliana Denetiu, Mohammed A. Baghdadi, Mohammed Alkhaled, Mahmoud Alhosin, Wejdan A. Aldajani, Mazin Zamzami, Mehmet H. Ucisik and Samar Damiati
Sci. Pharm. 2020, 88(1), 11; https://doi.org/10.3390/scipharm88010011 - 07 Mar 2020
Cited by 7 | Viewed by 5059
Abstract
Herbal medicine has been in use for centuries for a wide variety of ailments; however, the efficacy of its therapeutic agents in modern medicine is currently being studied. Curcuminoids are an example of natural agents, widely used due to their potential contribution in [...] Read more.
Herbal medicine has been in use for centuries for a wide variety of ailments; however, the efficacy of its therapeutic agents in modern medicine is currently being studied. Curcuminoids are an example of natural agents, widely used due to their potential contribution in the prevention and treatment of cancer. In this study, the three main compounds of curcuminoids—curcumin, desmethoxycurcumin, and bisdesmethoxycurcumin—were determined by reversed-phase high performance liquid chromatography (HPLC) to quantify total content in a mixture. Subsequently, the effect of the three curcuminoids, employed as one sample, was evaluated, to study the proliferation, apoptosis, cell cycle, and migration of the human ovarian cancer cell line SKOV-3. The results reveal that curcuminoids inhibit the proliferation of SKOV-3 cells with concentration- and time-dependent mechanisms. The morphological analysis of the treated SKOV-3 cells showed a typical apoptotic phenotype—cell shrinkage and membrane blebbing in a dose-dependent manner. In addition, flow cytometry demonstrated an increase in apoptosis with an IC50 of 30 µM curcuminoids. The migration of SKOV-3 cells was also inhibited, reflected by a decrease in wound area. Furthermore, the curcuminoids were found to have no stimulation effect on the expression of cytokines TNF-α and IL-10. These results suggest that a curcuminoid mixture can effectively suppress epithelial cancer cell growth in vitro by inducing cellular changes and apoptosis. Full article
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18 pages, 3663 KiB  
Article
Methyl 4-Hydroxy-2,2-Dioxo-1H-2λ6,1-Benzothiazine-3-Carboxylate and Its Analogs Modified in the Benzene Moiety of the Molecule as New Analgesics
by Igor V. Ukrainets, Lidiya A. Petrushova, Svitlana V. Shishkina, Lyudmila V. Sidorenko, Tatiana V. Alekseeva, Inna I. Torianyk and Alexandra A. Davidenko
Sci. Pharm. 2020, 88(1), 10; https://doi.org/10.3390/scipharm88010010 - 02 Mar 2020
Cited by 2 | Viewed by 4507
Abstract
In order to identify new regularities of the “structure–analgesic activity” relationship in the series of 2,1-benzothiazine derivatives, the synthesis of methyl 4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate and a group of its analogs substituted in the benzene moiety of the molecule, as well as [...] Read more.
In order to identify new regularities of the “structure–analgesic activity” relationship in the series of 2,1-benzothiazine derivatives, the synthesis of methyl 4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate and a group of its analogs substituted in the benzene moiety of the molecule, as well as their mono-and diammonium salts, was performed with tris(hydroxymethyl)aminomethane. The algorithm was proposed; it allows for uniquely solving the question of the nature of the substituent and its true position in the benzothiazine core based on the complex use of NMR (1H and 13C) and mass spectrometry data. Using single-crystal X-ray diffraction analysis it was proven that salt formation first passes through the cyclic sulfamide group and only then through the 4-hydroxyl group, and is always accompanied by a significant conformational rearrangement of the molecule. Based on the results of pharmacological tests it was found that modification of the benzene moiety of the molecule can be used as a method for enhancing the analgesic properties of the class of compounds studied. The presence of a substitute in position 7 is particularly effective, regardless of its nature. A comparative analysis of the analgesic activity of the initial esters and their mono- and diammonium salts convincingly showed that the common belief about a direct relationship between the solubility of a substance and the level of its biological effect is not always true. As it turned out, increasing the solubility in water can lead to a variety of consequences: From a significant increase in analgesia to its complete elimination. It was suggested that the analgesic activity of the compounds studied is determined not by solubility, but by the molecular conformations formed during their obtainment. Full article
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16 pages, 3706 KiB  
Article
Fabrication of Anti-HSV-1 Curcumin Stabilized Nanostructured Proniosomal Gel: Molecular Docking Studies on Thymidine Kinase Proteins
by Shady M. Abd El-Halim, Mohamed A. Mamdouh, Alaadin E. El-Haddad and Sara M. Soliman
Sci. Pharm. 2020, 88(1), 9; https://doi.org/10.3390/scipharm88010009 - 20 Feb 2020
Cited by 18 | Viewed by 4814
Abstract
Curcumin is a dietary compound with accrued evidence of antiviral activity. Poor solubility and permeation renders curcumin a good applicant for incorporation into proniosomes. The intent of this study was to formulate curcumin proniosomal gel for topical application and the evaluation of its [...] Read more.
Curcumin is a dietary compound with accrued evidence of antiviral activity. Poor solubility and permeation renders curcumin a good applicant for incorporation into proniosomes. The intent of this study was to formulate curcumin proniosomal gel for topical application and the evaluation of its in-vitro, ex-vivo activities against Herpes Simplex virus type 1 (HSV-1), as well as molecular docking studies on HSV-1 thymidine kinase proteins. Coacervation phase separation tactic, using 23 full factorial design, was used in the preparation of different proniosomes. Cytotoxicity of the selected formulae (F4 and F8) was evaluated on the Vero cell line. Optimal formulae (F4 and F8) showed entrapment efficiency of 97.15 ± 2.47% and 95.85 ± 2.9%, vesicle size of 173.7 ± 2.26 nm and 206.15 ± 4.17 nm and percentages curcumin released after 3 h of 51.9 ± 1.4% and 50.5 ± 1.1%, respectively. Ex-vivo permeation studies demonstrated that the optimal formulae markedly improved the dermal curcumin delivery. Curcumin proniosomal gel formulae exhibited 85.4% reduction of HSV-1 replication. The ability of curcumin to interact with the key amino acids in the enzyme binding sites of 1KI7, 1KI4, and 1E2P, as indicated by its docking pattern, rationalized its observed activity. Therefore, curcumin proniosomes could be considered as a successful topical delivery system for the treatment of HSV-1. Full article
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14 pages, 879 KiB  
Article
Comparative Investigation of Amino Acids Content in the Dry Extracts of Juno bucharica, Gladiolus Hybrid Zefir, Iris Hungarica, Iris Variegata and Crocus Sativus Raw Materials of Ukrainian Flora
by Olha Mykhailenko, Liudas Ivanauskas, Ivan Bezruk, Roman Lesyk and Victoriya Georgiyants
Sci. Pharm. 2020, 88(1), 8; https://doi.org/10.3390/scipharm88010008 - 07 Feb 2020
Cited by 18 | Viewed by 5580
Abstract
The aim of this research was the comparative study of the amino acids content in the dry extracts of Iridaceae plants of Ukrainian flora: Juno bucharica leaves and corms, Gladiolus hybrid Zefir leaves, Iris hungarica and Iris variegata rhizomes, and Crocus sativus stigmas, [...] Read more.
The aim of this research was the comparative study of the amino acids content in the dry extracts of Iridaceae plants of Ukrainian flora: Juno bucharica leaves and corms, Gladiolus hybrid Zefir leaves, Iris hungarica and Iris variegata rhizomes, and Crocus sativus stigmas, flowers, leaves and corms. A gas chromatography–mass spectrometry (GC–MS) method has been used. Separation of amino acids in the samples was carried out using a Shimadzu GC-MS-QP2010 equipped with an Rxi-5ms (Restek Corporation capillary column (30 m long, 0.25 mm outer diameter and 0.25 µm) with a liquid stationary phase (5% diphenyl and 95% polysiloxane) after derivatization with N-(t-butyldimethylsilyl)-N109 methyltrifluoroacetamide (MTBSTFA) reagent. The results obtained have shown that extracts from the aerial parts of plants investigated have a higher amino acid content and more diverse composition than the underground organs. Experimental data showed that Crocus leaves and Juno leaves extracts contain the highest general content of amino acids—31.99 mg/g and 14.65 mg/g respectively. All samples showed a high content of L-pyroglutamic acid (0.33–12.35 mg/g). Moreover, Crocus leaves and Juno leaves extracts had the most suitable amino acids composition and are prospective for further pharmacological studies. Full article
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11 pages, 250 KiB  
Article
Pharmacies for the Pharmacists—Ukrainian Fears and Polish Experiences
by Tomasz Zaprutko, Bohdan Hromovyk, Roman Lesyk, Lilia Lesyk, Yuliia Kremin, Krzysztof Kus, Dorota Kopciuch, Piotr Ratajczak, Anna Paczkowska and Elżbieta Nowakowska
Sci. Pharm. 2020, 88(1), 7; https://doi.org/10.3390/scipharm88010007 - 06 Feb 2020
Cited by 3 | Viewed by 4221
Abstract
In 2017, a regulation referred to as “pharmacies for the pharmacists” was implemented in Poland, and Ukraine is going to implement a similar act of law. The study was to collect Ukrainian pharmacists’ opinions about the upcoming market regulation and to compare their [...] Read more.
In 2017, a regulation referred to as “pharmacies for the pharmacists” was implemented in Poland, and Ukraine is going to implement a similar act of law. The study was to collect Ukrainian pharmacists’ opinions about the upcoming market regulation and to compare their views with opinions obtained from Polish pharmacists collected two years following the amendment of this legislation. The study was conducted in Poland and Ukraine using a self-designed questionnaire. Of 2162 questionnaires received, 2043 were included in the study (1623 from Ukraine and 420 from Poland). Ukrainian pharmacists (76.8%) feared that medicine prices would increase. Moreover, they presented concerns related to poorer access to pharmaceuticals and reduced turnovers of pharmacies. Two years after the market regulation, 55.23% of Polish pharmacists pointed out that none of the fears reported in Ukraine were observed in Poland. However, 33.10% revealed that market regulation led to “a reduction in the number of pharmacies”. Ukrainian pharmacists are afraid of community pharmacies’ regulation. Polish pharmacists, however, have not observed such problems during the two years following the market regulation. The only noticeable market change in Poland was the reduced number of pharmacies. Full article
13 pages, 1423 KiB  
Article
Assessment of “Sameness” and/or Differences between Marketed Creams Containing Miconazole Nitrate Using a Discriminatory in vitro Release Testing (IVRT) Method
by Potiwa Purazi, Seeprarani Rath, Ashmita Ramanah and Isadore Kanfer
Sci. Pharm. 2020, 88(1), 6; https://doi.org/10.3390/scipharm88010006 - 02 Feb 2020
Cited by 3 | Viewed by 5233
Abstract
In vitro release testing (IVRT) provides an efficient method for the evaluation of drug release from semi-solid formulations. The aim of this research was to develop and validate a discriminatory IVRT system using vertical diffusion cells (VDCs) to assess generic topical products containing [...] Read more.
In vitro release testing (IVRT) provides an efficient method for the evaluation of drug release from semi-solid formulations. The aim of this research was to develop and validate a discriminatory IVRT system using vertical diffusion cells (VDCs) to assess generic topical products containing miconazole nitrate (MCZ). A comprehensive approach addressing all essential suitability criteria supporting the reliability of IVRT results was applied. These include mechanical validation of the VDCs, a performance verification test (PVT), validation of the analytical method (HPLC) used to quantify the drug release and validation of the IVRT method to confirm its precision, reproducibility, discriminatory ability, and robustness. Two marketed generic products were tested and assessed in accordance with the acceptance criteria for “sameness” in the FDA’s SUPAC-SS guidance which requires that the 90% confidence interval (CI) should fall within the limits of 75%–133.33%. One product was found to be in vitro equivalent to the reference product whereas the other was not. The results confirmed the suitability of the IVRT method to accurately measure the release of MCZ from topical cream products and, importantly, demonstrated the necessary discriminatory ability to assess “sameness”/differences of dermatological creams containing MCZ. Furthermore, the developed IVRT method was able to detect differences between formulations, which may be attributed to qualitative (Q1) and quantitative (Q2) properties and the microstructure and arrangement of matter (Q3). Full article
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14 pages, 288 KiB  
Review
Antioxidants in Cancer Therapy: Recent Trends in Application of Nanotechnology for Enhanced Delivery
by Hussein O. Ammar, Rehab N. Shamma, Rasha S. E. Elbatanony and Basma Khater
Sci. Pharm. 2020, 88(1), 5; https://doi.org/10.3390/scipharm88010005 - 21 Jan 2020
Cited by 9 | Viewed by 4656
Abstract
Recently, the occurrence of cancer has significantly increased; it represents the second-most frequent cause of death after cardiovascular diseases. Many dietary antioxidants have shown large impact as effective agents for cancer prevention by reducing oxidative stress, which has been a part in the [...] Read more.
Recently, the occurrence of cancer has significantly increased; it represents the second-most frequent cause of death after cardiovascular diseases. Many dietary antioxidants have shown large impact as effective agents for cancer prevention by reducing oxidative stress, which has been a part in the development of many diseases, including cancer. One of the obstacles in the delivery of antioxidant therapies into the required domain lies in the inadequate delivery of these agents to their intended site of action. Using nanotechnology in delivery of antioxidants leads to increased therapeutic index and higher drug concentration in tumor tissues, thus enhancing anticancer treatment. In this review, we discuss the role of different antioxidants in cancer therapy and their improved therapeutic effect through their formulation using nanotechnology. Full article
(This article belongs to the Special Issue Advances in Nanoparticle-Mediated Drug Delivery)
3 pages, 179 KiB  
Editorial
Acknowledgement to Reviewers of Scientia Pharmaceutica in 2019
by Scientia Pharmaceutica Editorial Office
Sci. Pharm. 2020, 88(1), 4; https://doi.org/10.3390/scipharm88010004 - 16 Jan 2020
Viewed by 3072
Abstract
The editorial team greatly appreciates the reviewers who have dedicated their considerable time and expertise to the journal’s rigorous editorial process over the past 12 months, regardless of whether the papers are finally published or not. [...]
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12 pages, 2042 KiB  
Communication
Effect of N-Amide Substitution on Antioxidative Activities of Melatonin Derivatives
by Panyada Panyatip, Nutjaree Pratheepawanit Johns, Aroonsri Priprem, Kouichi Nakagawa and Ploenthip Puthongking
Sci. Pharm. 2020, 88(1), 3; https://doi.org/10.3390/scipharm88010003 - 08 Jan 2020
Cited by 6 | Viewed by 3965
Abstract
Five N-amide substituted melatonin (MLT) derivatives were synthesized and evaluated for antioxidative activities, and compounds 912 showed higher electron spin resonance (ESR) response than MLT. 4-Bromobenzoyl and naphthoyl derivatives (10 and 11) presented stronger hydroxyl radical inhibitory effect [...] Read more.
Five N-amide substituted melatonin (MLT) derivatives were synthesized and evaluated for antioxidative activities, and compounds 912 showed higher electron spin resonance (ESR) response than MLT. 4-Bromobenzoyl and naphthoyl derivatives (10 and 11) presented stronger hydroxyl radical inhibitory effect than MLT in Fenton reaction. The substitution at the N1-position on the MLT core structure with acetyl (8), benzoyl (9), 4-bromobenzoyl (10), and naphthoyl (11) and N2-substitution with 4-bromobenzoyl (12) decreased the reducing power of the derivatives in ferric reducing antioxidant power (FRAP) assay. Compounds 811 also presented lower antioxidant capacity than their parent compound in 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) disodium salt (ABTS) assay; whereas, compound 12 presented radical scavenging activity similarly to MLT. All aryl derivatives (912) showed higher ability to quench peroxyl radicals than MLT about three times, especially the benzoylated derivatives (9 and 10) that presented the highest ability in oxygen radical absorbance capacity (ORAC) assay. Full article
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19 pages, 4971 KiB  
Article
Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study
by Kowit Hengphasatporn, Arthur Garon, Peter Wolschann, Thierry Langer, Shigeta Yasuteru, Thao N.T. Huynh, Warinthorn Chavasiri, Thanaphon Saelee, Siwaporn Boonyasuppayakorn and Thanyada Rungrotmongkol
Sci. Pharm. 2020, 88(1), 2; https://doi.org/10.3390/scipharm88010002 - 19 Dec 2019
Cited by 25 | Viewed by 6924
Abstract
Dengue infection is caused by a mosquito-borne virus, particularly in children, which may even cause death. No effective prevention or therapeutic agents to cure this disease are available up to now. The dengue viral envelope (E) protein was discovered to be a promising [...] Read more.
Dengue infection is caused by a mosquito-borne virus, particularly in children, which may even cause death. No effective prevention or therapeutic agents to cure this disease are available up to now. The dengue viral envelope (E) protein was discovered to be a promising target for inhibition in several steps of viral infection. Structure-based virtual screening has become an important technique to identify first hits in a drug screening process, as it is possible to reduce the number of compounds to be assayed, allowing to save resources. In the present study, pharmacophore models were generated using the common hits approach (CHA), starting from trajectories obtained from molecular dynamics (MD) simulations of the E protein complexed with the active inhibitor, flavanone (FN5Y). Subsequently, compounds presented in various drug databases were screened using the LigandScout 4.2 program. The obtained hits were analyzed in more detail by molecular docking, followed by extensive MD simulations of the complexes. The highest-ranked compound from this procedure was then synthesized and tested on its inhibitory efficiency by experimental assays. Full article
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15 pages, 2111 KiB  
Article
Crystal Habits and Biological Properties of N-(4-Trifluoromethylphenyl)-4-Hydroxy-2,2-Dioxo-1H-2λ6,1-Benzothiazine-3-Carboxamide
by Igor V. Ukrainets, Lidiya A. Petrushova, Andrii I. Fedosov, Natali I. Voloshchuk, Pavlo S. Bondarenko, Svitlana V. Shishkina, Lyudmila V. Sidorenko and Galina Sim
Sci. Pharm. 2020, 88(1), 1; https://doi.org/10.3390/scipharm88010001 - 18 Dec 2019
Cited by 3 | Viewed by 3713
Abstract
In order to study polymorphic modifications of N-(4-trifluoromethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide, which is of interest as a promising analgesic, its three colorless crystal forms with different habitus have been obtained: sticks of ethyl acetate, plates of meta-xylene and blocks of [...] Read more.
In order to study polymorphic modifications of N-(4-trifluoromethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide, which is of interest as a promising analgesic, its three colorless crystal forms with different habitus have been obtained: sticks of ethyl acetate, plates of meta-xylene and blocks of ortho-xylene. However, the X-ray diffraction analysis has shown that all the forms studied have the identical molecular and crystal structure in spite of such significant differences in appearance. Moreover, pharmacological tests have revealed significant differences in the analgesic activity in these samples (a total of five experimental models were used: “acetic-acid-induced writhing”, “hot plate”, “thermal irritation of the tail tip” (tail-flick), “tail electric stimulation” and “neuropathic pain”), acute toxicity and the ability to cause gastric damage. As a result, only the plate crystal form of N-(4-trifluoromethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide is recommended for further studies. Thus, it has been proven that the habitus of crystals is an important characteristic of the drug substance and is able to have a noticeable effect on its biological properties. Changes in habitus should be considered as a guide to the mandatory verification of at least the basic pharmacological parameters of the new form regardless of whether the molecular and crystal structure changes. Full article
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