Displaying publications 2001 - 2020 of 7301 in total

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  1. Amran MS, Zain SM, Jamaludin KA, Surat S
    Front Psychol, 2021;12:727116.
    PMID: 34466138 DOI: 10.3389/fpsyg.2021.727116
    Studies on metacognitive skills have started in the past 30 years and cover various fields, including education. In general, metacognitive skills refer to awareness and monitoring cognitive processes and their ability to sharpen the mind enhancement process. However, much attention has been given to metacognition alone and less focusing on its manifestation in behaviors. Thus, this study aims to conceptualize how metacognitive concepts can be adapted in the context of behaviors. In achieving this, an in-depth analysis of relevant behavioral theories and metacognitive models was conducted. The proposed conceptual framework, named the meta-behavior framework, underscores the importance of the thinking process before an individual engages in action. Undoubtfully, this skill is vital in influencing an individual to plan, monitor and evaluate his/her actions in daily life. In short, the proposed framework is essential in expanding the current knowledge terrain on psychology, which specifically provides a new perspective in understanding how the thinking process determines behavior.
  2. Karim MM, Sultana S, Sultana R, Rahman MT
    J Infect Public Health, 2021 Nov;14(11):1686-1692.
    PMID: 34649043 DOI: 10.1016/j.jiph.2021.09.022
    As far as comorbidity is concerned, cardiovascular diseases (CVD) appear to be accounted for the highest prevalence, severity, and fatality among COVID 19 patients. A wide array of causal links connecting CVD and COVID-19 baffle the overall prognosis as well as the efficacy of the given therapeutic interventions. At the centre of this puzzle lies ACE2 that works as a receptor for the SARS-CoV-2, and functional expression of which is also needed to minimize vasoconstriction otherwise would lead to high blood pressure. Furthermore, SARS-CoV-2 infection seems to reduce the functional expression of ACE2. Given these circumstances, it might be advisable to consider a treatment plan for COVID-19 patients with CVD in an approach that would neither aggravate the vasodeleterious arm of the renin-angiotensinogen-aldosterone system (RAAS) nor compromise the vasoprotective arm of RAAS but is effective to minimize or if possible, inhibit the viral replication. Given the immune modulatory role of Zn in both CVD and COVID-19 pathogenesis, zinc supplement to the selective treatment plan for CVD and COVID-19 comorbid conditions, to be decided by the clinicians depending on the cardiovascular conditions of the patients, might greatly improve the therapeutic outcome. Notably, ACE2 is a zinc metalloenzyme and zinc is also known to inhibit viral replication.
  3. Hamzan MI, Sulaiman WAW, Ismail NN
    Indian J Plast Surg, 2021 Sep;54(3):321-326.
    PMID: 34667518 DOI: 10.1055/s-0041-1734572
    Background It is important to correctly determine the ideal female breast anatomy and aesthetic proportions in order to prepare for surgery and establish its goals. Leaving the preference to the operating surgeons alone might leave unsatisfactory results, which especially leads to reoperation, quite often in the aspect of breast dimension. Methods This study was conducted using an online graphic questionnaire. We attempted to seek male and female perspectives toward their preferred ideal female breast size for breast augmentation, in order to provide up-to-date data to assist breast surgeons in attaining satisfactory surgical results. Results Sixty males and 67 females participated in the study comprising Asian major ethnicities of Malay, Chinese, and Indian. Universally, 46.6% of men and 53.5% of women preferred 30 mm diameter for the most ideal nipple-areola complex (NAC) size. For the perfect bust, they generally favored size C and D cup (37.8% and 38.5%, respectively). Conclusion The majority of women seek natural breast beauty and the longing for an oversized look appears to have infiltrated practice but these assumptions have finally been challenged by these findings.
  4. Garba HW, Abdullahi MS, Jamil MSS, Endot NA
    Molecules, 2021 Sep 28;26(19).
    PMID: 34641418 DOI: 10.3390/molecules26195876
    The reduction of 4-nitrophenol to 4-aminophenol by sodium borohydride was used as a model to test the catalytic activity of copper(II) complexes containing N,O-chelating Schiff base ligands. In this study, a series of copper(II) complexes containing respective Schiff base ligands, N'-salicylidene-2-aminophenol (1), N'-salicylidene-2-aminothiazole (2), and N,N'-bis(salicylidene)-o-phenylenediamine (3), were synthesized and characterized by elemental analysis, Fourier transform infrared (FT-IR), UV-Visible (UV-Vis) and electron paramagnetic resonance (EPR) spectroscopies. The results from the 4-nitrophenol reduction showed that 3 has the highest catalytic activities with 97.5% conversion, followed by 2 and 1 with 95.2% and 90.8% conversions, respectively. The optimization of the catalyst amount revealed that 1.0 mol% of the catalyst was the most optimized amount with the highest conversion compared to the other doses, 0.5 mol% and 1.5 mol%. Recyclability and reproducibility tests confirmed that all three complexes were active, efficient, and possess excellent reproducibility with consistent catalytic performances and could be used again without a major decrease in the catalytic activity.
  5. Shamim A, Khan AA, Qureshi MA, Rafique H, Akhunzada A
    PMID: 34639652 DOI: 10.3390/ijerph181910352
    Traditional taxi services have now been transformed into e-hailing applications (EHA) such as Uber, Careem, Hailo, and Grab Car globally due to the proliferation of smartphone technology. On the one hand, these applications provide transport facilities. On the other hand, users are facing multiple issues in the adoption of EHAs. Despite problems, EHAs are still widely adopted globally. However, a sparse amount of research has been conducted related to EHAs, particular in regards to exploring the significant factors of intention behind using EHAs Therefore, there is a need to identify influencing factors that have a great impact on the adoption and acceptance of these applications. Hence, this research aims to present an empirical study on the factors influencing customers' intentions towards EHAs. The Technology Acceptance Model (TAM) was extended with four external factors: perceived mobility value, effort expectancy, perceived locational accuracy, and perceived price. A questionnaire was developed for the measurement of these factors. A survey was conducted with 211 users of EHAs to collect data. Structural equation modeling (SEM) was used to analyze the collected data. The results of this study exposed that perceived usefulness, perceived price, and perceived ease of use affect behavior intention to use EHAs. Furthermore, perceived ease of use was impacted by effort expectancy, perceived locational accuracy, and perceived mobility. The findings of the study provide a foundation to develop new guidelines for such applications that will be beneficial for developers and designers of these applications.
  6. Jayashree S, Reza MNH, Malarvizhi CAN, Mohiuddin M
    Heliyon, 2021 Aug;7(8):e07753.
    PMID: 34430741 DOI: 10.1016/j.heliyon.2021.e07753
    Background: The current level of industrialization has generated many challenges worldwide, including ecological hazards, climate change, and the overuse of non-renewable natural resources, thereby creating an increasing demand for achieving the goal of the Triple Bottom Line (TBL). In this regard, Industry 4.0 can be used as a crunch point to contribute to the production process that can help achieve sustainable development.

    Purpose: While the Malaysian government proposed the "Industry4ward" approach to enhance technological adoption, there is scarce empirical evidence in the literature that validates SMEs for Industry 4.0. Using Dynamic Capability View (DCV), this study proposes a framework that includes core determinants like top management commitment, supply chain integration, and IT infrastructure, that can significantly influence Industry 4.0 implementation toward achieving TBL sustainability.

    Design/methodology/approach: Employing simple random sampling, the study adopted a quantitative approach based on 199 useable respondent's feedback collected through a survey questionnaire of 900 employees from Malaysian SMEs. The statistical analysis was performed using Structural Equation Modeling (Partial Least Square, SmartPLS 3.3.2).

    Findings: The results show that top management and IT infrastructure significantly impact Industry 4.0 implementation and sustainability. In contrast, the analysis also demonstrates that supply chain integration is insignificant to Industry 4.0 implementation in SMEs. The findings also indicate that the relationship between the determinants of Industry 4.0 and TBL sustainability can be mediated by the "effective implementation" of Industry 4.0.

    Recommendations: The study highlights the practical consequences of the role and use of the determinants in Industry 4.0 implementation. Its findings help managers and policy-makers to optimize value creation to achieve sustainable development goals.

    Limitations and future research: Focusing only on Malaysian manufacturing SMEs may restrict the generalization of the study; thus, a benchmarking analysis from other industrial settings is encouraged. The questionnaire-based survey is a further limitation of the study.

  7. Imran SAM, Yazid MD, Cui W, Lokanathan Y
    Int J Mol Sci, 2021 Sep 14;22(18).
    PMID: 34576063 DOI: 10.3390/ijms22189900
    Telomere repeat binding factor 2 (TRF2) has a well-known function at the telomeres, which acts to protect the telomere end from being recognized as a DNA break or from unwanted recombination. This protection mechanism prevents DNA instability from mutation and subsequent severe diseases caused by the changes in DNA, such as cancer. Since TRF2 actively inhibits the DNA damage response factors from recognizing the telomere end as a DNA break, many more studies have also shown its interactions outside of the telomeres. However, very little has been discovered on the mechanisms involved in these interactions. This review aims to discuss the known function of TRF2 and its interaction with the DNA damage response (DDR) factors at both telomeric and non-telomeric regions. In this review, we will summarize recent progress and findings on the interactions between TRF2 and DDR factors at telomeres and outside of telomeres.
  8. Chandio AA, Shah MI, Sethi N, Mushtaq Z
    Environ Sci Pollut Res Int, 2022 Feb;29(9):13211-13225.
    PMID: 34585355 DOI: 10.1007/s11356-021-16670-9
    This paper examines the effect of climate change and financial development on agricultural production in ASEAN-4, namely Indonesia, Malaysia, the Philippines, and Thailand from 1990 to 2016. Further, we explore the role of renewable energy, institutional quality, and human capital on agricultural production. Since the shocks in one country affect another country, we use second-generation modeling techniques to find out the relationship among the variables. The Westerlund (2007) cointegration tests confirm long-run relationship among the variables. The results from cross-sectionally augmented autoregressive distributed lag (CS-ARDL) model reveal that climate change negatively affects agricultural production; on the other hand, renewable energy, human capital, and institutional quality affect positively agricultural production. Moreover, renewable energy utilization, human capital, and intuitional quality moderates the effect of carbon emission on agricultural production. In addition, a U-shaped relationship exists between financial development and agricultural production, suggesting that financial development improves agricultural production only after reaching a certain threshold. Hence, this study suggests that ASEAN-4 countries must adopt flexible financial and agricultural policies so that farmers would be benefitted and agricultural production can be increased.
  9. Singh DKA, Goh JW, Shaharudin MI, Shahar S
    JMIR Mhealth Uhealth, 2021 Oct 28;9(10):e34368.
    PMID: 34710052 DOI: 10.2196/34368
    [This corrects the article DOI: 10.2196/23663.].
  10. Liu H, Khan AR, Aslam S, Rasheed AK, Mohsin M
    PMID: 34705201 DOI: 10.1007/s11356-021-16882-z
    This research examines how financial transformative power sector reforms affect energy efficiency and the economy in a sample of economies from South Asia, the Middle East, and Europe. We applied two stages of OLS, Bayesian VAR, and Data Envelopment Analysis (DEA) methods to a panel data set from 1995 to 2018. According to empirical findings, institutional deficiency has a negative effect on electricity reforms, implying that the greater the impact of reforms on electricity performance, the higher the institutional efficiency, A collection of reform initiatives involving a variety of reform agencies will boost energy efficiency by up to 13% and per capita electricity access by 62%. Despite recent reforms and regulatory measures, the electricity sector continues to face challenges in terms of private investment and structural flaws such as energy inefficiency, significant technological and financial losses, low power quality, and outdated transmission and network infrastructure. Interestingly 13.2% increases can be found in energy efficiency after electricity reforms. Unlike previous studies, our findings reveal a conflict between the broader economic effects and the welfare impact on electricity consumers.
  11. Azhar MAM, Salleh WMNHW, Khamis S
    Z Naturforsch C J Biosci, 2020 Jul 28;75(7-8):297-301.
    PMID: 32452825 DOI: 10.1515/znc-2020-0079
    Cryptocarya species are mainly distributed in Africa, Asia, Australia and South America, widely used in traditional medicines for the treatment of skin infections and diarrhea. The present investigation reports on the extraction by hydrodistillation and the chemical composition of three Cryptocarya species (Cryptocarya impressa, Cryptocarya infectoria, and Cryptocarya rugulosa) essential oils from Malaysia. The chemical composition of these essential oils was fully characterized by gas chromatography (GC-FID) and gas chromatography-mass spectrometry (GC-MS). A total of 51 components were identified in C. impressa, C. infectoria, and C. rugulosa essential oils representing 91.6, 91.4, and 83.0% of the total oil, respectively. The high percentages of α-cadinol (40.7%) and 1,10-di-epi-cubenol (13.4%) were found in C. impressa oil. β-Caryophyllene (25.4%) and bicyclogermacrene (15.2%) were predominate in C. infectoria oil. While in C. rugulosa oil, bicyclogermacrene (15.6%), δ-cadinene (13.8%), and α-copaene (12.3%) were predominate. To the best of our knowledge, there is no report on the essential oil composition of these three species.
  12. Hanis TM, Yaacob NM, Mohd Hairon S, Abdullah S
    BMJ Open, 2021 05 18;11(5):e043642.
    PMID: 34006546 DOI: 10.1136/bmjopen-2020-043642
    OBJECTIVE: Estimation of the net survival of breast cancer helps in assessing breast cancer burden at a population level. Thus, this study aims to estimate the net survival of breast cancer at different cancer staging and age at diagnosis in the east coast region of West Malaysia.

    SETTING: Kelantan, Malaysia.

    PARTICIPANTS: All breast cancer cases diagnosed in 2007 and 2011 identified from Kelantan Cancer Registry.

    DESIGN: This retrospective cohort study used a relative survival approach to estimate the net survival of patients with breast cancer. Thus, two data were needed; breast cancer data from Kelantan Cancer Registry and general population mortality data for Kelantan population.

    PRIMARY AND SECONDARY OUTCOME MEASURES: Net survival according to stage and age group at diagnosis at 1, 3 and 5 years following diagnosis.

    RESULTS: The highest net survival was observed among stage I and II breast cancer cases, while the lowest net survival was observed among stage IV breast cancer cases. In term of age at diagnosis, breast cancer cases aged 65 and older had the best net survival compared with the other age groups.

    CONCLUSION: The age at diagnosis had a minimal impact on the net survival compared with the stage at diagnosis. The finding of this study is applicable to other populations with similar breast cancer profile.

  13. Zulkifley MA, Behjati M, Nordin R, Zakaria MS
    Sensors (Basel), 2021 Apr 18;21(8).
    PMID: 33919486 DOI: 10.3390/s21082848
    Conventional and license-free radio-controlled drone activities are limited to a line-of-sight (LoS) operational range. One of the alternatives to operate the drones beyond the visual line-of-sight (BVLoS) range is replacing the drone wireless communications system from the conventional industrial, scientific, and medical (ISM) radio band to a licensed cellular-connected system. The Long Term Evolution (LTE) technology that has been established for the terrestrial area allows command-and-control and payload communications between drone and ground station in real-time. However, with increasing height above the ground, the radio environment changes, and utilizing terrestrial cellular networks for drone communications may face new challenges. In this regard, this paper aims to develop an LTE-based control system prototype for low altitude small drones and investigate the feasibility and performance of drone cellular connectivity at different altitudes with measuring parameters such as latency, handover, and signal strength. The measurement results have shown that by increasing flight height from ground to 170 m the received signal power and the signal quality levels were reduced by 20 dBm and 10 dB respectively, the downlink data rate decreased to 70%, and latency increased up to 94 ms. It is concluded that although the existing LTE network can provide a minimum requirement for drone cellular connectivity, further improvements are still needed to enhance aerial coverage, eliminate interference, and reduce network latency.
  14. Baloch ZA, Tan Q, Khan MZ, Alfakhri Y, Raza H
    Environ Sci Pollut Res Int, 2021 Sep;28(35):48581-48594.
    PMID: 33914251 DOI: 10.1007/s11356-021-13663-6
    The demand for primary energy resources has increased significantly due to the rapid growth of the global economy and increasing greenhouse gas (GHG) emissions. Therefore, improving energy efficiency levels is essential for global energy, energy security, and environmental sustainability. In the context of the Asia-Pacific region, the study of energy efficiency among different countries can play a role in better energy utilization. These countries also provide a policy for the Asia-Pacific region to improve its energy utilization. This study's primary focus is to investigate the optimal efficiency score of 15 areas of the Asia-Pacific region, and the analysis is based on super-efficiency (radical) and super slacks-based measure (SBM) data in a nonparametric DEA model. Three areas in the Asia-Pacific are selected for energy efficiency measures: South Asia, East Asia, and Australasia. The results suggest that Bangladesh, Pakistan, China, Singapore, New Zealand, the Philippines, Japan, India, Indonesia, Malaysia, Thailand, and Vietnam obtain the most efficient score of 1 in both DEA models throughout the study period. Australia and Sri Lanka receive a low score during all study periods, while Hong Kong does not have data for all study years. The results of the study will help improve energy performance, cost-effectiveness, and environmental sustainability, increasing the competitiveness and scalability of efficient energy sources.
  15. Ali MK, Moshikur RM, Wakabayashi R, Moniruzzaman M, Goto M
    ACS Appl Mater Interfaces, 2021 May 05;13(17):19745-19755.
    PMID: 33891816 DOI: 10.1021/acsami.1c03111
    Chemotherapeutic cytotoxic agents such as paclitaxel (PTX) are considered essential for the treatment of various cancers. However, PTX injection is associated with severe systemic side effects and high rates of patient noncompliance. Micelle formulations (MFs) are nano-drug delivery systems that offer a solution to these problems. Herein, we report an advantageous carrier for the transdermal delivery of PTX comprising a new MF that consists of two biocompatible surfactants: cholinium oleate ([Cho][Ole]), which is a surface-active ionic liquid (SAIL), and sorbitan monolaurate (Span-20). A solubility assessment confirmed that PTX was readily solubilized in the SAIL-based micelles via multipoint hydrogen bonding and cation-π and π-π interactions between PTX and SAIL[Cho][Ole]. Dynamic light scattering (DLS) and transmission electron microscopy revealed that in the presence of PTX, the MF formed spherical PTX-loaded micelles that were well-distributed in the range 8.7-25.3 nm. According to DLS, the sizes and size distributions of the micelle droplets did not change significantly over the entire storage period, attesting to their physical stability. In vitro transdermal assessments using a Franz diffusion cell revealed that the MF absorbed PTX 4 times more effectively than a Tween 80-based formulation and 6 times more effectively than an ethanol-based formulation. In vitro and in vivo skin irritation tests revealed that the new carrier had a negligible toxicity profile compared with a conventional ionic liquid-based carrier. Based on these findings, we believe that the SAIL[Cho][Ole]-based MF has potential as a biocompatible nanocarrier for the effective transdermal delivery of poorly soluble chemotherapeutics such as PTX.
  16. Abu Bakar N', Hakim Abdullah MN, Lim V, Yong YK
    PMID: 33976701 DOI: 10.1155/2021/5525584
    Momordica charantia (MC) is popular for its medicinal uses especially for treating diabetic-related complications. However, the antiulcer activity of essential oil derived from the seeds has not been systematically studied. This study aims to evaluate the gastroprotective activities of essential oil derived from the seed of MC induced by hydrochloride acid/ethanol (HCl/EtOH) and indomethacin and pylorus-ligation model. Gastric ulceration was induced by oral administration of HCl/EtOH solution or indomethacin on day 7 after animals have been pretreated with testing compounds. The first group received just distilled water and the second group received ranitidine (100 mg/kg). Groups 3, 4, and 5 received 10, 50, and 100 mg/kg of essential oil based on their body weight (10 mL/kg), respectively. Macroscopically, pretreatment of essential oil extracted from MC significantly decreased ulceration induced by HCl/EtOH and indomethacin in vivo. Microscopically, essential oil also significantly suppressed the formation of edema, epithelial disruption, and mucosa erosions. Moreover, essential oil significantly elevated the pH without decreasing the total acidity of the gastric juice and was able to increase the amount of adherent mucus compared to control. Current results provide scientific basis to the ethno-pharmacological usage of the MC in preventing ulcer formation induced by HCl/EtOH and indomethacin.
  17. Ramli FF, Azizi MH, Syed Hashim SA
    Int J Med Sci, 2021;18(11):2372-2380.
    PMID: 33967614 DOI: 10.7150/ijms.57641
    Sexual dysfunction is a common condition in the opioid substitution therapy (OST) population. We aimed to determine the efficacy and safety of treatment for sexual dysfunction in the OST population. We searched for interventional studies from Medline, PubMed, and Scopus. Three independent authors conducted a risk-of-bias assessment (RoB 2). A total of seven studies (five randomized-controlled trials, two quasi-experimental), including 473 patients with sexual dysfunction, were identified. Among these, three bupropion (n=207), one trazodone (n=75), two rosa Damascena (n=100), and one ginseng (n=91) studies had reported significantly improve various sexual functioning domains in both genders. In a meta-analysis, bupropion significantly increased male sexual function with standardized mean difference of 0.53; 95% confidence interval of 0.19-0.88; P < 0.01; I2=0. The adverse effects were minor for all agents, and no significant difference between treatment and placebo groups in randomized-controlled trials. These agents have a promising future as therapy for sexual dysfunction in the OST population. However, given the limited sample size and number of studies, further studies should be conducted to confirm the use of these agents.
  18. Iqbal M, Shah MD, Vun-Sang S, Okazaki Y, Okada S
    Biomed Pharmacother, 2021 Jul;139:111636.
    PMID: 33957566 DOI: 10.1016/j.biopha.2021.111636
    This study was designed to reveal the protective effects of dietary supplementation of curcumin against renal cell tumours and oxidative stress induced by renal carcinogen iron nitrilotriacetate (Fe-NTA) in ddY male mice. The results showed that mice treated with a renal carcinogen, Fe-NTA, a 35% renal cell tumour incidence was noticed, whereas renal cell tumour occurrence was elevated to 80% in Fe-NTA promoted and N-diethylnitrosamine (DEN)-initiated mice as compared with saline- treated mice. No incidence of tumours has been observed in DEN-initiated non-promoted mice. Diet complemented with 0.5% and 1.0% curcumin fed prior to, during and after treatment with Fe-NTA in DEN-initiated animals, tumour incidence was reduced dose-dependently to about 45% and 30% respectively. Immunohistochemical studies also revealed the increased formation of 4-hydroxy-2-nonenal (HNE)-modified protein adducts and 8-hydroxy-2'-deoxyguanosine (8-OHdG) in kidney tissue of mice treated with an intraperitoneal injection of Fe-NTA (6.0 mg Fe/kg body weight.). Furthermore, Fe-NTA treatment of mice also resulted in significant elevation of malondialdehyde (MDA), serum urea, and creatinine and decreases renal glutathione. However, the changes in most of these parameters were attenuated dose-dependently by prophylactic treatment of animals with 0.5% and 1% curcumin diet, this may be due to its antioxidative impact of curcumin. These results suggest that intake of curcumin is beneficial for the prevention of renal cell tumours and oxidative stress damage mediated by renal carcinogen, Fe-NTA.
  19. Jahan N, Javed MA, Khan A, Manan FA, Tabassum B
    Ecotoxicology, 2021 Jul;30(5):794-805.
    PMID: 33871748 DOI: 10.1007/s10646-021-02413-6
    Aluminum (Al3+) toxicity is one of the factors limiting crop production in acidic soils. Identifying quantitative trait loci (QTLs)/genes for tolerance to Al3+ toxicity at seed germination can aid the development of new tolerant cultivars. The segregating population derived from Pak Basmati (Indica) × Pokkali (Indica) was used for mapping QTLs linked with tolerance to Al3+ toxicity ranging from 0 to 20 mM at pH 4 ± 0.2 at germination. The favorable alleles for all new QTLs were analyzed based on germination traits, i.e., final germination percentage (FG%), germination energy (GE), germination speed (GS), germination index (GI), mean germination time (MGT), germination value (GV), germination velocity (GVe), peak value of germination (GPV), and germination capacity (GC), and growth traits, such as root length (RL), shoot length (SL), total dry biomass (TDB) and germination vigor index (GVI). The phenotypic evolution showed transgressive variations. For genome-wide mapping, 90 polymorphic SSRs with 4 gene-specific markers and Win QTL Cart were used for QTL analysis. In all, 35 QTLs for germination and 11 QTLs for seedling growth were detected in distinct chromosomal regions by composite interval mapping (CIM), and multiple interval mapping (MIM) confirmed the pleiotropy at region RM128 on chromosome 1. Based on our genetic mapping studies, the genes/QTLs underlying tolerance to Al3+ toxicity could differ for both the germination and seedling stages in segregated populations. The QTLs identified in this study could be a source of new alleles for improving tolerance to Al3+ toxicity in rice.
  20. Mardianingrum R, Yusuf M, Hariono M, Mohd Gazzali A, Muchtaridi M
    J Biomol Struct Dyn, 2020 Nov 06.
    PMID: 33155528 DOI: 10.1080/07391102.2020.1841031
    Estrogen receptor alpha (ERα) acts as the transcription factor and the main therapeutic target against breast cancer. One of the compounds that has been shown to act as an ERα is α-mangostin. However, it still has weaknesses due to its low solubility and low potent activity. In this study, α-mangostin was modified by substituting -OH group at C6 using benzoyl derivatives through a step by step in silico study, namely pharmacokinetic prediction (https://preadmet.bmdrc.kr/adme/), pharmacophore modeling (LigandScout 4.1), molecular docking simulation (AutoDock 4.2), molecular dynamics simulation (AMBER 16) and a binding free energy analysis using MM-PBSA method. From the computational studies, three compounds which are derived from α-mangostin (AMB-1 (-9.84 kcal/mol), AMB-2 (-6.80 kcal/mol) and AMB-10 (-12.42 kcal/mol)) have lower binding free energy than α-mangostin (-1.77 kcal/mol), as evidenced by the binding free energy calculation using the MM-PBSA method. They can then be predicted to have potent activities as ERα antagonists.Communicated by Ramaswamy H. Sarma.
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