Displaying publications 1 - 20 of 21 in total

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  1. Sesquiterpenes from the rhizomes of Curcuma ochrorhiza
    Sirat HM, Jamil S, Rahman AA
    Nat Prod Commun, 2009 Sep;4(9):1171.
    PMID: 19831021
    From the rhizomes of Curcuma ochrorhiza, four sesquiterpenes, isofuranodiene, germacrene, furanogermenone and zederone, have been isolated, the structures of which have been elucidated by spectroscopic methods.
  2. Effect of prenylated flavonoids and chalcones isolated from Artocarpus species on platelet aggregation in human whole blood
    Jantan I, Mohd Yasin YH, Jamil S, Sirat H, Basar N
    J Nat Med, 2010 Jul;64(3):365-9.
    PMID: 20349149 DOI: 10.1007/s11418-010-0410-0
    Five prenylflavonoids and two prenylchalcones from Artocarpus lowii King, A. scortechinii King and A. teysmanii Miq., and acetylated derivatives of cycloheterophyllin and artonin E were investigated for their ability to inhibit arachidonic acid (AA), collagen and adenosine diphosphate (ADP)-induced platelet aggregation in human whole blood by using an electrical impedance method. Among the tested compounds, only cycloheterophyllin inhibited AA-induced platelet aggregation with an IC(50) value of 100.9 microM. It also showed strong inhibition against ADP-induced aggregation, with an IC(50) value of 57.1 microM. Isobavachalcone, 2',4'-dihydroxy-4-methoxy-3'-prenyldihydrochalcone, cycloartobiloxanthone, artonin E and artonin E triacetate showed selective inhibition against ADP-induced aggregation, with IC(50) values ranging from 55.3 to 192.0 microM, but did not show such effect against other inducers.
  3. A new prenylated dihydrochalcone from the leaves of Artocarpus lowii
    Jamil S, Sirat HM, Jantan I, Aimi N, Kitajima M
    J Nat Med, 2008 Jul;62(3):321-4.
    PMID: 18404311 DOI: 10.1007/s11418-008-0226-3
    A new prenylated dihydrochalcone, 2',4'-dihydroxy-4-methoxy-3'-prenyldihydrochalcone (1), along with two known compounds, 2',4',4-trihydroxy-3'-prenylchalcone (2) and 2',4-dihydroxy-3',4'-(2,2-dimethylchromene)chalcone (3) were isolated from the leaves of Artocarpus lowii. The structures of 1-3 were elucidated by spectroscopic methods and by comparison with data reported in the literature. Compounds 1-3 showed strong free radical scavenging activity towards 2,2-diphenyl-1-picrylhydrazyl (DPPH) measured by electron spin resonance (ESR) spectrometry.
  4. Experimental transmission of Pasteurella multocida 6:B in goats
    Shafarin MS, Zamri-Saad M, Jamil SM, Siti Khairani B, Saharee AA
    J Vet Med A Physiol Pathol Clin Med, 2007 Apr;54(3):136-9.
    PMID: 17381677
    Haemorrhagic septicaemia (HS) is an acute disease of cattle and buffaloes caused by Pasteurella multocida 6:B. Outbreaks of the disease have been closely associated with carrier animals that transmit the organism to susceptible animals during stressful condition. This study was conducted to determine whether goats exposed intranasally to P. multocida 6:B can transmit the organism to contact goats. Thirty-six healthy local Katjang goats were divided into four groups and goats of groups 1 and 3 were each inoculated intranasally with a 1-ml inoculum that contained 1 x 10(9) CFU/ml of live P. multocida 6:B. Following the exposure, all goats of groups 3 and 4 were injected with dexamethasone at the rate of 1 mg/kg for three consecutive days. At the end of the dexamethasone treatment, goats of groups 1 and 2 were commingled but kept separate from goats of groups 3 and 4, which were commingled in another pen. Three surviving goats from each group were killed on days 7, 14 and 21 post-exposure for postmortem examination. Naso-pharyngeal mucus and heart blood were collected on swabs. Tissues from lungs, lymph nodes and tonsils were collected for bacteriological isolation and identification. Only one goat of group 3 died 6 days post-exposure showing clinical signs and lesions typical of HS. Other goats showed mild signs of upper respiratory tract infection. Goats of all groups developed acute mild pneumonic lesions, however, those treated with dexamethasone had significantly (P < 0.05) more extensive lesion scoring based on the lesion scoring system. P. multocida 6:B was isolated from the nasal mucosa and lung lesions of exposed and contact goats not treated with dexamethasone. Exposed and contact goats treated with dexamethasone carried the organism for 21 days. P. multocida isolation from heart blood was made only from exposed and contact goats treated with dexamethasone. P. multocida was isolated from the lymph node of the goat that died during the experiment.
  5. Flavonoids and triterpenes from the leaves of Artocarpus fulvicortex
    Jamil S, Taherb M, Sirat HM, Othman NA
    Nat Prod Commun, 2012 Dec;7(12):1587-8.
    PMID: 23413558
    Five flavonoids, 5-hydroxy-(6:7,3':4')-di(2,2-dimethylpyrano)flavone 1, carpachromene 2, cycloartocarpesin 3, norartocarpetin 4 and 2'-hydroxy-4,4',6'-trimethoxychalcone 5, along with three triterpenes, friedelin 6, lupeol 7 and 13-sitosterol 8 were isolated for the first time from the leaves of Artocarpus fulvicortex F.M. Jarrett. The structures of these compounds were established by analysis of their spectroscopic (1D and 2D NMR) and spectrometric (MS) data, as well as by comparison of these with those reported in the literature.
  6. Sequestration of p-nitrophenol from liquid phase by poly(acrylonitrile-co-acrylic acid) containing thioamide group
    Soo JW, Abdullah LC, Jamil SNAM, Adeyi AA
    Water Sci Technol, 2021 Jul;84(1):237-250.
    PMID: 34280167 DOI: 10.2166/wst.2021.204
    In this paper, the adsorptive performance of synthesized thiourea (TU) modified poly(acrylonitrile-co-acrylic acid) (TU-P(AN-co-AA)) polymeric adsorbent for capturing p-nitrophenol (PNP) from aqueous solution was investigated. TU-P(AN-co-AA) was synthesized via the redox polymerization method with acrylonitrile (AN) and acrylic acid (AA) as the monomers, then modified chemically with thiourea (TU). Characterization analysis with Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), elemental microanalysis for CHNS, zeta potential measurement, Brunauer-Emmett-Teller (BET) surface analysis and thermal analyses were carried out to determine the morphology and physico-chemical properties of the synthesized polymer. The characterization results indicated successful surface modification of polymer with TU. The performance of TU-P(AN-co-AA) for the removal of PNP was investigated under various experimental parameters (adsorbent dosage, initial adsorbate concentration, contact time and temperature). The results demonstrated that the Freundlich isotherm model and pseudo-second-order kinetic model best described the equilibrium and kinetic data, respectively. Thermodynamic studies showed that the uptake of PNP by TU-P(AN-co-AA) was spontaneous and exothermic in nature. The results of the regeneration studies suggested that the TU-P(AN-co-AA) polymer is a reusable adsorbent with great potential for removing PNP from wastewater.
  7. Flavonoids from the Bark of Artocarpus integer var. silvestris and their Anti-inflammatory Properties
    Shaha MKK, Sirata HM, Jamil S, Jalil J
    Nat Prod Commun, 2016 Sep;11(9):1275-1278.
    PMID: 30807020
    A new pyranoflavone, methoxycyclocommunol (1) together with four known flavonoids, artonin F (2), heteroflavanone A (3), cudraflavone C (4) and cyclocommunol (5) were isolated from the bark of Artocarpus integer var. silvestris Corner. Their structures were elucidated through extensive spectroscopic- techniques (UV, IR, MS, 1D-NMR and 2D-NMR) and by comparison with literature data. All the pure compounds were tested for their anti-inflammatory activities by using screening kit and radioimmunoassay methods. In a 15-lipoxygenase (15-LOX) inhibitory assay, compounds 1, 2, 4 and 5 gave weak percentages of inhibition, 16.5, 18.3, 17.6, 10.2%, respectively at the concentration of 100 μM. Compounds 1, 3 and 4, however, showed strong dose- dependent inhibition towards prostaglandin E₂ (PGE₂) production in lipopolysaccharide-induced human whole blood using a radioimmunoassay method with IC₅₀ values of 4.3, 0.8, and 0.07 μM, respectively suggesting that they strongly exhibited cyclooxygenase-2 (COX-2) activity.
  8. Fulltext Cytotoxic Activities against Breast Cancer Cells of Local Justicia gendarussa Crude Extracts
    Ayob Z, Mohd Bohari SP, Abd Samad A, Jamil S
    Evid Based Complement Alternat Med, 2014;2014:732980.
    PMID: 25574182 DOI: 10.1155/2014/732980
    Justicia gendarussa methanolic leaf extracts from five different locations in the Southern region of Peninsular Malaysia and two flavonoids, kaempferol and naringenin, were tested for cytotoxic activity. Kaempferol and naringenin were two flavonoids detected in leaf extracts using gas chromatography-flame ionization detection (GC-FID). The results indicated that highest concentrations of kaempferol and naringenin were detected in leaves extracted from Mersing with 1591.80 mg/kg and 444.35 mg/kg, respectively. Positive correlations were observed between kaempferol and naringenin concentrations in all leaf extracts analysed with the Pearson method. The effects of kaempferol and naringenin from leaf extracts were examined on breast cancer cell lines (MDA-MB-231 and MDA-MB-468) using MTT assay. Leaf extract from Mersing showed high cytotoxicity against MDA-MB-468 and MDA-MB-231 with IC50 values of 23 μg/mL and 40 μg/mL, respectively, compared to other leaf extracts. Kaempferol possessed high cytotoxicity against MDA-MB-468 and MDA-MB-231 with IC50 values of 23 μg/mL and 34 μg/mL, respectively. These findings suggest that the presence of kaempferol in Mersing leaf extract contributed to high cytotoxicity of both MDA-MB-231 and MDA-MB-468 cancer cell lines.
  9. Inhibitory effect of compounds from Zingiberaceae species on human platelet aggregation
    Jantan I, Raweh SM, Sirat HM, Jamil S, Mohd Yasin YH, Jalil J, et al.
    Phytomedicine, 2008 Apr;15(4):306-9.
    PMID: 17913483
    Twelve compounds isolated from Alpinia mutica Roxb., Kaempferia rotunda Linn., Curcuma xanthorhiza Roxb., Curcuma aromatica Valeton and Zingiber zerumbet Smith (Family: Zingiberaceae) and three synthesized derivatives of xanthorrhizol were evaluated for their ability to inhibit arachidonic acid- (AA), collagen- and ADP-induced platelet aggregation in human whole blood. Antiplatelet activity of the compounds was measured in vitro by the Chrono Log whole blood aggregometer using an electrical impedance method. Among the compounds tested, curcumin from C. aromatica, cardamonin, pinocembrine and 5,6-dehydrokawain from A. mutica and 3-deacetylcrotepoxide from K. rotunda showed strong inhibition on platelet aggregation induced by AA with IC(50) values of less than 84 microM. Curcumin was the most effective antiplatelet compound as it inhibited AA-, collagen- and ADP-induced platelet aggregation with IC(50) values of 37.5, 60.9 and 45.7 microM, respectively.
  10. Inhibitory effects of compounds from Zingiberaceae species on platelet activating factor receptor binding
    Jantan I, Pisar M, Sirat HM, Basar N, Jamil S, Ali RM, et al.
    Phytother Res, 2004 Dec;18(12):1005-7.
    PMID: 15742349
    Ten compounds isolated from Alpinia mutica Roxb., Curcuma xanthorrhiza Roxb. and Kaempferia rotunda Linn. (Family: Zingiberaceae) were investigated for their platelet-activating factor (PAF) antagonistic activities on rabbit platelets using 3H-PAF as a ligand. Among them, four compounds showed significant inhibitory effects. Alpinetin and 5,6-dehydrokawain isolated from A. mutica exhibited IC50 values of 41.6 and 59.3 microM, respectively. The IC50 values of 3-deacetylcrotepoxide and 2-hydroxy-4,4',6'-trimethoxychalcone from K. rotunda were 45.6 and 57.4 microM, respectively. 1-Methoxy-2-methyl-5-(1',5'-dimethylhex-4'-enyl)-benzene, synthesized by methylation of xanthorrhizol which was obtained from C. xanthorrhiza, showed an IC50 value of 40.9 microM. The results indicated that these compounds were relatively strong PAF receptor binding inhibitors.
  11. Globrauneine A-F: six new triterpenoid esters from the leaves of Globimetula braunii
    Muhammad KJ, Jamil S, Basar N, Sarker SD, Mohammed MG
    Nat Prod Res, 2020 Oct;34(19):2746-2753.
    PMID: 30931627 DOI: 10.1080/14786419.2019.1586693
    Phytochemical study was conducted on the leaves of Globimetula braunii which is a hemi parasitic plant belonging to the family Loranthaceae. Extraction was carried out using cold extraction method with increasing polarity of solvents i.e n-hexane, CH2Cl2 and MeOH. The components were separated by chromatographic technique and the structures of the compounds were elucidated by extensive spectroscopic analyses including MS, FTIR, 1D and 2D NMR, HRMS and chemical methods. Six new pentacyclic triterpenoid esters named as globrauneine A (1), globrauneine B (2), globrauneine C (3), globrauneine D (4), globrauneine E (5), and globrauneine F (6), together with six known compounds (7 - 12) were successfully isolated from the leaves of G. braunii growing on Piliostigma thonningii. These results depict a substantial support to the chemotaxonomy of the genus Globimetula.
  12. Flavonoids from the leaves and heartwoods of Artocarpus lowii King and their bioactivities
    Abdullah SA, Jamil S, Basar N, Abdul Lathiff SM, Mohd Arriffin N
    Nat Prod Res, 2017 May;31(10):1113-1120.
    PMID: 27564208 DOI: 10.1080/14786419.2016.1222387
    A new dihydrochalcone, 2',4'-dihydroxy-3,4-(2″,2″-dimethylchromeno)-3'-prenyldihydrochalcone (1) together with 4-hydroxyonchocarpin (2), isobavachalcone (3), 4',5-dihydroxy-6,7-(2,2-dimethylpyrano)-2'-methoxy-8-γ,γ-dimethylallyflavone (4), artocarpin (5) and cycloheterophyllin (6) were successfully isolated from the leaves and heartwoods of Artocarpus lowii King (Moraceae). The structures of these compounds were fully characterised using spectroscopic methods and by direct comparison with published data. These compounds were tested for their antioxidant and tyrosinase inhibitory activities. Compound (1) displayed moderate antioxidant activity towards DPPH and tyrosinase inhibitory activities with SC50 value of 223.8 μM and IC50 value of 722.5 μM, respectively. Among the isolated compounds, cycloheterophyllin (6) showed the most potential antioxidant activity with SC50 value of 320.0 and 102.8 μM for ABTS and DPPH radicals scavenging activities, respectively, and also exhibited highest FRAP equivalent value of 4.7 ± 0.09 mM. Compound (6) showed tyrosinase inhibitory activity with the IC50 value of 104.6 μM.
  13. A study on the severity and prevention measures of COVID-19 among dental professionals in clinical practice management
    Das G, Ahmed S, Ahmed AR, Tirth V, Jamil S, Muhammad AA, et al.
    Work, 2021;70(2):387-393.
    PMID: 34657847 DOI: 10.3233/WOR-213602
    BACKGROUND: Medical professionals, especially dental professionals, have been adversely affected by the pandemic of COVID-19 due to an increased chance of exposure to patients because of close contact during treatments.

    OBJECTIVES: This study aimed to evaluate knowledge about the disease and assess ways of precautions to be taken during the pandemic.

    METHODS: A questionnaire was developed and registered at Google Forms. The study population included dental practitioners, working in hospitals and clinics. A total of 495 dental practitioners from 14 different countries across the world responded. Most dentists were aware of the required modifications in the management of patients. The points allotted for each correct/best answer by participants for a group of questions regarding each component (Knowledge, Perceptions, and Practices) were added/summed to generate an overall score for each of the three components.

    RESULTS: Both univariate and multivariate analysis employed for the evaluation of results. Moreover, the total practice score was significantly associated with gender and sector of practice. Multivariable analysis model using multiple linear regressions was formulated by including those variables which were significant at the univariate stage. Hence, the practice sector was the only variable found to be significantly associated with the total knowledge score (p-value 

  14. Stimulation of the bronchus-associated lymphoid tissue of goats and its effect on in vitro colonization by Pasteurella haemolytica
    Effendy AW, Zamri-Saad M, Maswati MA, Ismail MS, Jamil SM
    Vet Res Commun, 1998 Apr;22(3):147-53.
    PMID: 9618886
    Twenty goats of about 7 months of age were divided into five groups. The goats in groups 1 and 2 were exposed once, using an intranasal spray to 2 ml of an inoculum containing 10(6) colony-forming units/ml of living or dead Pasteurella haemolytica A2, respectively. The goats in groups 3 and 4 were similarly exposed twice at a 2-week interval. Group 5 was the untreated control. The number and size of the bronchus-associated lymphoid tissue (BALT) in goats exposed twice to either living or dead organisms were significantly (p < 0.05) increased compared with those exposed once and with the unexposed control. In vitro colonization by living P. haemolytica A2 onto the lung tissue in which the BALT had been stimulated by two exposures of either living or dead organisms was significantly (p < 0.05) reduced. The study indicates that stimulation of the respiratory mucosal immunity may prevent P. haemolytica A2 infection.
  15. Fulltext Essential Oils from the Malaysian Citrus (Rutaceae) Medicinal Plants
    Md Othman SNA, Hassan MA, Nahar L, Basar N, Jamil S, Sarker SD
    Medicines (Basel), 2016 Jun 03;3(2).
    PMID: 28930124 DOI: 10.3390/medicines3020013
    This review article appraises the extraction methods, compositions, and bioactivities of the essential oils from the Citrus species (family: Rutaceae) endemic to Malaysia including C. aurantifolia, C. grandis, C. hystrix, and C. microcarpa. Generally, the fresh peels and leaves of the Citrus species were extracted using different methods such as steam and water distillation, Likens-Nikerson extraction, solvent extraction, and headspace solid-phase micro-extraction (HS-SPME). Most of the Citrus oils were found to be rich in monoterpene hydrocarbons with limonene (1) as the major component identified in the peels of C. aurantifolia (39.3%), C. grandis (81.6%-96.9%), and C. microcarpa (94.0%), while sabinene (19) was the major component in the peels of C. hystrix (36.4%-48.5%). In addition, citronellal (20) (61.7%-72.5%), linalool (18) (56.5%), and hedycaryol (23) (19.0%) were identified as the major components in the oil of C. hystrix leaves, C. grandis blossom and C. microcarpa leaves, respectively. The C. hystrix essential oil has been experimentally shown to have antimicrobial and antifeedant activities, while no bioactivity study has been reported on the essential oils of other Malaysian Citrus species.
  16. Fulltext A comprehensive perspective of traditional Arabic or Islamic medicinal plants as an adjuvant therapy against COVID-19
    Ahmed SI, Jamil S, Ismatullah H, Hussain R, Bibi S, Khandaker MU, et al.
    Saudi J Biol Sci, 2023 Mar;30(3):103561.
    PMID: 36684115 DOI: 10.1016/j.sjbs.2023.103561
    COVID-19 is a pulmonary disease caused by SARS-CoV-2. More than 200 million individuals are infected by this globally. Pyrexia, coughing, shortness of breath, headaches, diarrhoea, sore throats, and body aches are among the typical symptoms of COVID-19. The virus enters into the host body by interacting with the ACE2 receptor. Despite many SARS-CoV-2 vaccines manufactured by distinct strategies but any evidence-based particular medication to combat COVID-19 is not available yet. However, further research is required to determine the safety and effectiveness profile of the present therapeutic approaches. In this study, we provide a summary of Traditional Arabic or Islamic medicinal (TAIM) plants' historical use and their present role as adjuvant therapy for COVID-19. Herein, six medicinal plants Aloe barbadensis Miller, Olea europaea, Trigonella foenum-graecum, Nigella sativa, Cassia angustifolia, and Ficus carica have been studied based upon their pharmacological activities against viral infections. These plants include phytochemicals that have antiviral, immunomodulatory, antiasthmatic, antipyretic, and antitussive properties. These bioactive substances could be employed to control symptoms and enhance the development of a possible COVID-19 medicinal synthesis. To determine whether or if these TAIMs may be used as adjuvant therapy and are appropriate, a detailed evaluation is advised.
  17. Design, synthesis, anti-acetylcholinesterase evaluation and molecular modelling studies of novel coumarin-chalcone hybrids
    Hasan AH, Shakya S, Hussain FHS, Murugesan S, Chander S, Pratama MRF, et al.
    J Biomol Struct Dyn, 2023;41(21):11450-11462.
    PMID: 36591704 DOI: 10.1080/07391102.2022.2162583
    The major enzyme responsible for the hydrolytic breakdown of the neurotransmitter acetylcholine (ACh) is acetylcholinesterase (AChE). Acetylcholinesterase inhibitors (AChEIs) are the most prescribed class of medications for the treatment of Alzheimer's disease (AD) and dementia. The limitations of available therapy, like side effects, drug tolerance, and inefficacy in halting disease progression, drive the need for better, more efficacious, and safer drugs. In this study, a series of fourteen novel chalcone-coumarin derivatives (8a-n) were designed, synthesized and characterized by spectral techniques like FT-IR, NMR, and HR-MS. Subsequently, the synthesized compounds were tested for their ability to inhibit acetylcholinesterase (AChE) activity by Ellman's method. All tested compounds showed AChE inhibition with IC50 value ranging from 0.201 ± 0.008 to 1.047 ± 0.043 μM. Hybrid 8d having chloro substitution on ring-B of the chalcone scaffold showed relatively better potency, with IC50 value of 0.201 ± 0.008 μM compared to other members of the series. The reference drug, galantamine, exhibited an IC50 at 1.142 ± 0.027 μM. Computational studies revealed that designed compounds bind to the peripheral anionic site (PAS), the catalytic active site (CAS), and the mid-gorge site of AChE. Putative binding modes, ligand-enzyme interactions, and stability of the best active compound are studied using molecular docking, followed by molecular dynamics (MD) simulations. The cytotoxicity of the synthesised derivatives was determined using the MTT test at three concentrations (100 g/mL, 500 g/mL, and 1 mg/mL). None of the chemicals had a significant effect on the body at the highest dose of 1 mg/mL.Communicated by Ramaswamy H. Sarma.
  18. Fulltext Antioxidant Activity and ROS-Dependent Apoptotic Effect of Scurrula ferruginea (Jack) Danser Methanol Extract in Human Breast Cancer Cell MDA-MB-231
    Marvibaigi M, Amini N, Supriyanto E, Abdul Majid FA, Kumar Jaganathan S, Jamil S, et al.
    PLoS One, 2016;11(7):e0158942.
    PMID: 27410459 DOI: 10.1371/journal.pone.0158942
    Scurrula ferruginea (Jack) Danser is one of the mistletoe species belonging to Loranthaceae family, which grows on the branches of many deciduous trees in tropical countries. This study evaluated the antioxidant activities of S. ferruginea extracts. The cytotoxic activity of the selected extracts, which showed potent antioxidant activities, and high phenolic and flavonoid contents, were investigated in human breast cancer cell line (MDA-MB-231) and non-cancer human skin fibroblast cells (HSF-1184). The activities and characteristics varied depending on the different parts of S. ferruginea, solvent polarity, and concentrations of extracts. The stem methanol extract showed the highest amount of both phenolic (273.51 ± 4.84 mg gallic acid/g extract) and flavonoid contents (163.41 ± 4.62 mg catechin/g extract) and strong DPPH• radical scavenging (IC50 = 27.81 μg/mL) and metal chelation activity (IC50 = 80.20 μg/mL). The stem aqueous extract showed the highest ABTS•+ scavenging ability. The stem methanol and aqueous extracts exhibited dose-dependent cytotoxic activity against MDA-MB-231 cells with IC50 of 19.27 and 50.35 μg/mL, respectively. Furthermore, the extracts inhibited the migration and colony formation of MDA-MB-231 cells in a concentration-dependent manner. Morphological observations revealed hallmark properties of apoptosis in treated cells. The methanol extract induced an increase in ROS generation and mitochondrial depolarization in MDA-MB-231 cells, suggesting its potent apoptotic activity. The present study demonstrated that the S. ferruginea methanol extract mediated MDA-MB-231 cell growth inhibition via induction of apoptosis which was confirmed by Western blot analysis. It may be a potential anticancer agent; however, its in vivo anticancer activity needs to be investigated.
  19. Synthesis, biological evaluation and molecular modeling studies of modulated benzyloxychalcones as potential acetylcholinesterase inhibitors
    Abdalla Ali A, Mhamad SA, Hasan AH, Ahmad I, Abdullah SA, Jamil S, et al.
    J Biomol Struct Dyn, 2024 Apr;42(7):3604-3615.
    PMID: 37293930 DOI: 10.1080/07391102.2023.2220032
    Acetylcholinesterase inhibitors (AChEIs) have become a significant target in the search for an efficient treatment of Alzheimer's disease. Chalcone-based compounds display a strong potency to hinder AChE. So, this study focused on the synthesis of a series of new chalcone derivatives with anti-cholinesterase potential and their structures were characterized based on spectroscopic methods including IR, 1H NMR, 13C NMR and HRMS. Chalcone derivatives were screened against AChE. Most of them exhibited potent inhibitory activity against AChE. Compound 11i showed the most potent activity toward acetylcholinesterase compared to the positive compound, Galantamine. Docking studies into the active site of the acetylcholinesterase enzyme ravealed the significant docking score of the synthesized compounds with docking score of -7.959 to -9.277 kcal/mol when compared to the co-crystallized ligand, Donepezil (-10.567 kcal/mol). The interaction's stability was further assessed using a conventional atomistic 100 ns dynamics simulation study, which revealed the conformational stability of representative compound 11i in the cavity of the acetylcholinesterase enzyme.Communicated by Ramaswamy H. Sarma.
  20. Prediction of Anti-Alzheimer's Activity of Flavonoids Targeting Acetylcholinesterase in silico
    Das S, Laskar MA, Sarker SD, Choudhury MD, Choudhury PR, Mitra A, et al.
    Phytochem Anal, 2017 Jul;28(4):324-331.
    PMID: 28168765 DOI: 10.1002/pca.2679
    INTRODUCTION: Prenylated and pyrano-flavonoids of the genus Artocarpus J. R. Forster & G. Forster are well known for their acetylcholinesterase (AChE) inhibitory, anti-cholinergic, anti-inflammatory, anti-microbial, anti-oxidant, anti-proliferative and tyrosinase inhibitory activities. Some of these compounds have also been shown to be effective against Alzheimer's disease.

    OBJECTIVE: The aim of the in silico study was to establish protocols to predict the most effective flavonoid from prenylated and pyrano-flavonoid classes for AChE inhibition linking to the potential treatment of Alzheimer's disease.

    METHODOLOGY: Three flavonoids isolated from Artocarpus anisophyllus Miq. were selected for the study. With these compounds, Lipinski filter, ADME/Tox screening, molecular docking and quantitative structure-activity relationship (QSAR) were performed in silico. In vitro activity was evaluated by bioactivity staining based on the Ellman's method.

    RESULTS: In the Lipinski filter and ADME/Tox screening, all test compounds produced positive results, but in the target fishing, only one flavonoid could successfully target AChE. Molecular docking was performed on this flavonoid, and this compound gained the score as -13.5762. From the QSAR analysis the IC50 was found to be 1659.59 nM. Again, 100 derivatives were generated from the parent compound and docking was performed. The derivative compound 20 was the best scorer, i.e. -31.6392 and IC50 was predicted as 6.025 nM.

    CONCLUSION: Results indicated that flavonoids could be efficient inhibitors of AChE and thus, could be useful in the management of Alzheimer's disease. Copyright © 2017 John Wiley & Sons, Ltd.

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