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  • 1
    Online Resource
    Online Resource
    In Silico Assessment and Molecular Docking Studies of Some Phyto-Triterpenoid for Potential Disruption of Mortalin-p53 Interaction
    MDPI AG ; 2021
    In:  Processes Vol. 9, No. 11 ( 2021-11-07), p. 1983-
    Details
    In: Processes, MDPI AG, Vol. 9, No. 11 ( 2021-11-07), p. 1983-
    Abstract: Human hepatocellular carcinoma (HCC), the most common type of liver cancer, represents the second most common cause of death from cancer worldwide. The high toxicity and side effects of some cancer chemotherapy drugs increase the demand for new anti-cancer drugs from natural products. Mortalin/mtHsp70, a stress response protein, has been reported to contribute to the process of carcinogenesis in several ways, including the inhibition of the transcriptional activation of p53. This study conducted a molecular docking study of 41 phyto triterpenes originated from Vietnamese plants for potential Mortalin inhibition activity. Nine compounds were considered as promising inhibitors based on the analysis of binding affinity and drug-like and pharmacokinetic properties.
    Type of Medium: Online Resource
    ISSN: 2227-9717
    URL: Article
    DOI: 10.3390/pr9111983
    Language: English
    Publisher: MDPI AG
    Publication Date: 2021
    detail.hit.zdb_id: 2720994-5
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  • 2
    Online Resource
    Online Resource
    ANTIOXIDANT POTENTIAL OF EIGHT PHENOLIC ACIDS USING HIGH-PERFORMANCE DENSITY FUNCTIONAL THEORY
    Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications) ; 2022
    In:  Vietnam Journal of Science and Technology Vol. 60, No. 1 ( 2022-02-23)
    Details
    In: Vietnam Journal of Science and Technology, Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications), Vol. 60, No. 1 ( 2022-02-23)
    Abstract: Phenolic acids are one of the major fractions identified in the extract of several vegetable seed oils which present interesting antioxidant properties. A density functional theory (DFT) study on the antioxidant potential of eight phenolic acids including gallic, vanillic, isovanillic, ferulic, caffeic, b-coumaric, cinnamic, and chlorogenic acids, is presented in this paper. The bond dissociation enthalpies (BDEs) of C–H and O–H bonds, the proton affinities (PA) and the ionization energies (IEs) were calculated in detail by using the LC-wPBE functional coupled with the 6-311++G(d,p) basis set. The standard Gibbs free energies (DrG0) for the scavenging reactions towards HOO· radical were calculated. In addition, the kinetics of H-atom transfer reaction was evaluated. As a result, the chosen long-range corrected DFT LC-wPBE functional is shown as the highly reliable computational approaches in calculating geometrical properties as well as the thermochemical parameters by comparison with CCSD(T)/aug-cc-pVDZ results. The differences of bond length are about 0.1 Angstroms, while the ones of BDE are only from 0.1 to 0.6 kcal/mol. Furthermore, gallic, caffeic, ferulic and chlorogenic acids represent as the most reactive antioxidants in the reaction with HOO· radical in water occurring via H transfer process with the negative DrG0 ranging from -3.3 kcal/mol for caffeic to -5.9 kcal/mol for ferulic compounds. Kinetic calculations in the gas phase based on transition state theory (TST) for the studied compound confirm that chlorogenic acid is shown as the most reactive antioxidant via HAT process with the lowest activation free energy (i.e. 17.9 kcal/mol) and the highest reaction rate (i.e. 4.20 × 10-19 cm3/molecule/s).
    Type of Medium: Online Resource
    ISSN: 2525-2518 , 2525-2518
    URL: Article
    DOI: 10.15625/2525-2518/16011
    Language: Unknown
    Publisher: Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications)
    Publication Date: 2022
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  • 3
    Online Resource
    Online Resource
    Molecular docking tutorial using AutoDock 4.2.6 on SARS-CoV-2 main protease for beginner
    Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications) ; 2022
    In:  Vietnam Journal of Science and Technology Vol. 60, No. 6 ( 2022-12-30), p. 929-947
    Details
    In: Vietnam Journal of Science and Technology, Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications), Vol. 60, No. 6 ( 2022-12-30), p. 929-947
    Abstract: The worldwide pandemic caused by coronavirus SARS-CoV-2 (so called as COVID-19 disease) has affected 219 countries and territories, leading to numerous deaths and global financial crisis. The main protease (Mpro) of SARS-CoV-2 plays an important role in mediating the transcription and replication of virus, thus, one of the main therapeutic is to find compounds that are capable of inhibiting these enzymes as soon as possible. Nowadays, computer-aided drug design plays an important role in the field of drug discovery. In particular, molecular docking is one of the initial steps that effectively screen numerous number of compounds for their interaction and binding affinity toward targeted enzyme, therefrom, suggesting a short list of potential inhibitors for further drug development processes. As part of our ongoing program to provide simple guideline for scientific community to utilize different docking tools for research purposes. In this article, a complete manual guideline of Autodock 4.2.6 is presented to demonstrate the simulation of interaction between PF-07321332 compound and the main protease of SARS-CoV-2, thus, suggest an effective tool for scientists to conduct reseach on this disease.
    Type of Medium: Online Resource
    ISSN: 2815-5874 , 2525-2518
    URL: Article
    DOI: 10.15625/2525-2518/16459
    Language: Unknown
    Publisher: Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications)
    Publication Date: 2022
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  • 4
    Online Resource
    Online Resource
    SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate
    American Chemical Society (ACS) ; 2021
    In:  The Journal of Physical Chemistry A Vol. 125, No. 39 ( 2021-10-07), p. 8529-8541
    Details
    In: The Journal of Physical Chemistry A, American Chemical Society (ACS), Vol. 125, No. 39 ( 2021-10-07), p. 8529-8541
    Type of Medium: Online Resource
    ISSN: 1089-5639 , 1520-5215
    URL: Article
    URL: Article
    DOI: 10.1021/acs.jpca.1c04957
    DOI: 10.1021/acs.jpca.1c04957.s001
    RVK:
    VA 5430.A
    Language: English
    Publisher: American Chemical Society (ACS)
    Publication Date: 2021
    detail.hit.zdb_id: 2006031-2
    detail.hit.zdb_id: 1357795-5
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  • 5
    Online Resource
    Online Resource
    Groundwater quality evaluation using Water Quality Index and GIS technique for the Holocene and Pleistocene aquifers in the coastal zone of Ninh Thuan province
    Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications) ; 2021
    In:  Tạp chí Khoa học và Công nghệ Biển Vol. 21, No. 2 ( 2021-06-30), p. 133-148
    Details
    In: Tạp chí Khoa học và Công nghệ Biển, Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications), Vol. 21, No. 2 ( 2021-06-30), p. 133-148
    Abstract: This study represents the application of the Water Quality Indices (WQI) and GIS techniques to grading water pollution and the factors that influenced the groundwater quality of the Holocene (qh) and Pleistocene (qp) aquifers in the coastal zone of Ninh Thuan province. 100 underground water samples were collected from residential water well of qh aquifer (53 samples) and qp aquifer (47 samples). Water quality indices using in the study incorporated total dissolved solids (TDS), chloride (Cl-), flouride (F-), nitrite (NO2-), nitrate (NO3-), iron (Fe3+), manganese (Mn2+). Calculated WQI grading scale for the groundwater quality of the 100 water samples ranged from very good to inedible for drinking purpose. The result shown the water sample graded as “excellent water quality” accounted the most (23,3% and 14,9% for the qh and qp aquifer, respectively), the followings were “good water quality” grade ranked the second (9,4% and 8,5%); “poor water quality” grade (43,4% and 30,04%); “very poor water quality” grade (1,89% and 10,64%); and “inedible” grade (16,98% and 31,9%). Water samples graded as “very poor” and “inedible” were mostly distributed on the southeast of Ninh Hai district and Tri Hai commune (Ninh Hai district), Xuan Hai and Cong Hai communes (Thuan Bac district), Phuoc Thuan (Ninh Phuoc district) of the qh aquifer, and to the south of study area of the qp aquifer because of the exceptionally high TDS. Other samples which were low on TDS but graded “bad” due to surprisingly high concentrations of other ions (Cl-, NO3-, NO2-). The result provided concreted information on the polluted agents in groundwater and a valuable tool to support authorities in management and zoning groundwater quality of the study area.
    Type of Medium: Online Resource
    ISSN: 1859-3097
    URL: Article
    DOI: 10.15625/1859-3097/16402
    Language: Unknown
    Publisher: Publishing House for Science and Technology, Vietnam Academy of Science and Technology (Publications)
    Publication Date: 2021
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  • 6
    Online Resource
    Online Resource
    Calculation of binding affinity of JAK1 inhibitors via accurately computational estimation
    Informa UK Limited ; 2023
    In:  Journal of Biomolecular Structure and Dynamics Vol. 41, No. 15 ( 2023-10-13), p. 7224-7234
    Details
    In: Journal of Biomolecular Structure and Dynamics, Informa UK Limited, Vol. 41, No. 15 ( 2023-10-13), p. 7224-7234
    Type of Medium: Online Resource
    ISSN: 0739-1102 , 1538-0254
    URL: Article
    DOI: 10.1080/07391102.2022.2118830
    Language: English
    Publisher: Informa UK Limited
    Publication Date: 2023
    detail.hit.zdb_id: 2085732-9
    SSG: 12
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  • 7
    Online Resource
    Online Resource
    Enzymatic Treatment of Spent Green Tea Leaves and Their Use in High-Fiber Cookie Production
    Faculty of Food Technology and Biotechnology - University of Zagreb ; 2022
    In:  Food Technology and Biotechnology Vol. 60, No. 3 ( 2022), p. 396-405
    Details
    In: Food Technology and Biotechnology, Faculty of Food Technology and Biotechnology - University of Zagreb, Vol. 60, No. 3 ( 2022), p. 396-405
    Abstract: Research background. By-products of food industry have been studied as sources of high fibre and antioxidant ingredients for healthy food products, because of their economic and environmental benefits. However, the soluble dietary fibre content of these materials is usually lower than the recommended value that is claimed to bring positive health effects. Enzymatic treatment could be an efficient method for modifying insoluble and soluble dietary fibre contents of these materials. The purpose of this study is to investigate the effects of enzymatic treatment conditions on soluble, insoluble and total dietary fibre mass fractions in spent green tea leaves, and evaluate the quality of dough and cookies when different mass fractions of untreated and treated leaves were added to the recipe. Experimental approach. The mass fractions of soluble, insoluble and total dietary fibre in spent tea leaf powder was evaluated after the leaves were treated with cellulase amount of 20 U/g for 0 to 2 h. Wheat flour was replaced by untreated and treated spent tea leaf powder at 0, 10, 20, 30 and 40 % in cookie formulation. Textural properties of dough, proximate composition, physical properties and overall acceptability of cookies were analysed. Results and conclusions. The appropriate conditions for enzymatic treatment were enzyme loading of 20 U/g and biocatalytic time of 1.5 h, under which the mass fraction of soluble dietary fibre in spent tea leaves increased by 144.5 % compared to that of the control sample. The addition of spent tea leaves led to the increase in dough hardness. Increase in the spent tea leaf amount also enhanced fibre mass fraction, antioxidant activity and hardness of cookies but reduced their overall acceptability. Moreover, the enzymatic treatment of spent tea leaves improved the soluble to total dietary fibre ratio of the cookies, which influenced their textural properties and health benefits. The cookies with added 20 % untreated or treated spent tea leaves were overall accepted by the panel. Novelty and scientific contribution. For the first time, spent tea leaves have been treated with enzymes to improve their soluble to total dietary fibre ratio. The treated spent tea leaves are a new promising high-fibre antioxidant ingredient for cookie preparation.
    Type of Medium: Online Resource
    ISSN: 1334-2606 , 1330-9862
    URL: Journal
    URL: Article
    DOI: 10.17113/ftb
    DOI: 10.17113/ftb.60.03.22.7474
    Language: English
    Publisher: Faculty of Food Technology and Biotechnology - University of Zagreb
    Publication Date: 2022
    detail.hit.zdb_id: 2205328-1
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  • 8
    Online Resource
    Online Resource
    Molecular docking and ADMET studies of soluble epoxide hydrolase inhibitors from the leaves of Paederia foetida L.
    Hanoi Pedagogical University 2 ; 2022
    In:  Tạp chí Khoa học - Trường Đại học Sư phạm Hà Nội 2 Vol. 1, No. 2 ( 2022-12-28), p. 32-43
    Details
    In: Tạp chí Khoa học - Trường Đại học Sư phạm Hà Nội 2, Hanoi Pedagogical University 2, Vol. 1, No. 2 ( 2022-12-28), p. 32-43
    Abstract: Cardiovascular diseases are one of the leading cause of mortality and morbidity worldwide. Although many efforts have been made in the drug discovery and development process through decades, the number of approved drugs has been declining. In the recent years, soluble epoxide hydrolase (sEH) has been considered as promising target for drug development since inhibiting sEH function would prevent the formation of arterial thrombosis. Paederia foetida L. is a folk medicine distributed commonly in Vietnam which is well known for its uses in the treatment of various diseases. This study conducted in silico assessment of 21 isolated compounds from leaves of Paederia foetida L. against sEH enzyme for potential inhibition activity. Obtained results demonstrated that compound 4 and 9 could be potent, safe and novel inhibitors based on docking conformation and druglikeness properties.
    Type of Medium: Online Resource
    ISSN: 2815-5637
    URL: Article
    DOI: 10.56764/hpu2.jos.2022.1.2.32-43
    Language: Unknown
    Publisher: Hanoi Pedagogical University 2
    Publication Date: 2022
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  • 9
    Online Resource
    Online Resource
    Khảo sát một số đặc điểm lâm sàng, cận lâm sàng của bệnh nhân hẹp khí quản liên quan đến gây mê hồi sức
    108 Institute of Clinical Medical and Pharmaceutical Sciences ; 2021
    In:  Journal of 108 - Clinical Medicine and Phamarcy ( 2021-12-12)
    Details
    In: Journal of 108 - Clinical Medicine and Phamarcy, 108 Institute of Clinical Medical and Pharmaceutical Sciences, ( 2021-12-12)
    Abstract: Mục tiêu: Tìm hiểu một số đặc điểm lâm sàng, cận lâm sàng của bệnh nhân hẹp khí quản có chỉ định phẫu thuật liên quan đến quá trình gây mê hồi sức. Đối tượng và phương pháp: Mô tả tiến cứu, từ tháng 9/2015 đến tháng 1/2019 tại Bệnh viện Trung ương Quân đội 108 và Bệnh viện Hữu nghị Việt Đức, khảo sát trên 85 bệnh nhân hẹp khí quản có độ tuổi từ 15 đến 80 tuổi có chỉ định mổ tạo hình khí quản. Kết quả và kết luận: Nam giới chiếm tỷ lệ nhiều hơn nữ, 84,1% so với 15,9%. Tuổi trung bình là 40,06 ± 18,58 năm, từ 15 - 80 tuổi. Lý do vào viện chủ yếu là khó thở, 71/85 bệnh nhân chiếm 81,8%. Khó thở độ 4 chiếm 70,6% (60/85 bệnh nhân). Nguyên nhân hẹp chủ yếu là hẹp khí quản sau đặt ống nội khí quản (32/85 bệnh nhân) và mở khí quản (38/85 bệnh nhân), u khí quản 10/85 bệnh nhân. Vị trí hẹp khí quản đoạn cổ chiếm 79/85 bệnh nhân (93,2%). Tổn thương theo Cotton I (3,5%), Cotton II (30,6%), Cotton III (49,4%), Cotton IV (16,5%). Chiều dài đoạn hẹp thường gặp nhất là 〈 20mm và 20 - 40mm (35,3% và 50,6%).
    Type of Medium: Online Resource
    ISSN: 1859-2872
    URL: Issue
    URL: Article
    DOI: 10.52389/ydls.v16iDB4
    DOI: 10.52389/ydls.v16iDB4.1040
    Language: Unknown
    Publisher: 108 Institute of Clinical Medical and Pharmaceutical Sciences
    Publication Date: 2021
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  • 10
    Online Resource
    Online Resource
    Identification of Cytotoxic Constituents from the Whole Plant of Isodon ternifolius
    SAGE Publications ; 2020
    In:  Natural Product Communications Vol. 15, No. 9 ( 2020-09-01), p. 1934578X2095324-
    Details
    In: Natural Product Communications, SAGE Publications, Vol. 15, No. 9 ( 2020-09-01), p. 1934578X2095324-
    Abstract: A new oxygenated spiroketone, isodonspiroketone (1), and 4 known ones (2-5) were isolated from the whole plant of Isodon ternifolius (D.Don) Kudô. The structure of isodonspiroketone (1) was determined by nuclear magnetic resonance, mass spectroscopy, and circular dichroism spectral data. Compound 3 has not been previously isolated from I. ternifolius. Their cytotoxic activities were evaluated against A549, HepG2, and MDA-MB-231 cancer cell lines in vitro. New compound (isodonspiroketone, 1) showed moderate cytotoxic activities against A549, HepG2, and MDA-MB-231 cancer cell lines with half-maximal inhibitory concentration values of 23.84 ± 2.73, 27.77 ± 3.01, and 17.26 ± 1.61 μM, respectively; meanwhile, the others were inactive.
    Type of Medium: Online Resource
    ISSN: 1934-578X , 1555-9475
    URL: Article
    DOI: 10.1177/1934578X20953243
    Language: English
    Publisher: SAGE Publications
    Publication Date: 2020
    detail.hit.zdb_id: 2430442-6
    SSG: 15,3
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