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Molecular dynamics-driven exploration of peptides targeting SARS-CoV-2,with special attention on ACE2,S protein,M^(pro),and PL^(pro):A review

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BIOCELL 2023年第8期47卷 1727-1742页

作者： MOHAMAD ZULKEFLEE SABRI JOANNA BOJARSKA fai-chu wong TSUN-THAI CHAI Green Chemistry and Sustainable Technology Cluster Bioengineering SectionUniversiti Kuala LumpurMalaysian Institute of Chemical and Bioengineering Technology(UniKL MICET)Alor Gajah78000Malaysia Institute of General and Ecological Chemistry Faculty of ChemistryLodz University of TechnologyLodz90-924Poland Department of Chemical Science Faculty of ScienceUniversiti Tunku Abdul RahmanKampar31900Malaysia Center for Agriculture and Food Research Universiti Tunku Abdul RahmanKampar31900Malaysia

Molecular dynamics(MD)simulation is a computational technique that analyzes the movement of a system of particles over a given *** can provide detailed information about the fluctuations and conformational changes of biomolecules at the atomic level over *** recent years,MD has been widely applied to the discovery of peptides and peptide-like molecules that may serve as severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)*** review summarizes recent advances in such explorations,focusing on four protein targets:angiotensin-converting enzyme 2(ACE2),spike protein(S protein),main protease(M^(pro)),and papain-like protease(PL^(pro)).These four proteins are important druggable targets of SARS-CoV-2 because of their roles in viral entry,maturation,and infectivity of the virus.A review of the literature revealed that ACE2,S protein,and M^(pro) have received more attention in MD research than PL^(pro).Inhibitors of the four targets identified by MD simulations included peptides derived from food and other bioresources,peptides designed using the targets as templates,and peptide-like molecules retrieved from *** of the inhibitors have yet to be validated in experimental assays for ***,the role of MD simulation as an efficient tool in the early stages of anti-SARS-CoV-2 drug discovery agents has been demonstrated.

关键词： COVID-19 Anti-SARS-CoV-2 agent Receptor binding domain Computational screening Drug discovery

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Seagrass proteins: Sources of health-promoting agents awaiting exploration?

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Food Innovation and Advances 2023年第1期2卷 18-20页

作者： Tsun-Thai Chai Jillian Lean Sim Ooi fai-chu wong Department of Chemical Science Faculty of ScienceUniversiti Tunku Abdul Rahman31900 KamparMalaysia Center for Agriculture and Food Research Universiti Tunku Abdul Rahman31900 KamparPerakMalaysia Department of Geography Faculty of Arts and Social SciencesUniversiti Malaya50603 Kuala LumpurMalaysia

Seagrasses are marine plants that form economically and ecologically important ecosystems in coastal seas around the *** seaweeds,another group of marine flora,seagrasses are flowering and seed-bearing ***,there are only 72 known species of seagrasses,distributed over six bioregions,spanning from the Temperate North Atlantic to the Temperate Southern Ocean[1].This contrasts with 295,383 species of terrestrial flowering plants[2]and 225,000 species of seaweeds known to science[3].

关键词： ecosystems coastal marine

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Antiviral activity of traditional Chinese medicinal plants Dryopteris crassirhizoma and Morus alba against dengue virus

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Journal of Integrative Agriculture 2020年第4期19卷 1085-1096页

作者： Maqsood MARYAM Kian Keong TE fai chu wong Tsun Thai CHAI Gary K K LOW Seng Chiew GAN Hui Yee CHEE Department of Medical Microbiology and Parasitology Faculty of Medicine and Health SciencesUniversiti Putra MalaysiaSerdang 43400Malaysia Faculty of Natural Sciences SBK Women's University QuettaBalochistan 87300Pakistan Department of Chinese Medicine Faculty of Medicine and Health SciencesUniversiti Tunku Abdul RahmanSungai Long CampusKajang 43000Malaysia Department of Chemical Science Faculty of ScienceUniversiti Tunku Abdul Rahman(Kampar Campus)Kampar 31900Malaysia Department of Population Medicine Faculty of Medicine and Health SciencesUniversiti Tunku Abdul Rahman(Sungai Long Campus)Kajang 43000Malaysia Department of Pre-Clinical Sciences Faculty of Medicine and Health SciencesUniversiti Tunku Abdul Rahman(Sungai Long Campus)Kajang 43000Malaysia

Dengue virus(DENV) has emerged as a major virus that is spread by mosquitoes. Recently, it has spread to more than a hundred nations but continues to lack specific treatable medication. Many traditional Chinese medicinal(TCM) plants are in practice for dengue fever in dengue endemic regions. These traditional medicines persevere with treatments, which modern medicines lack. The study aims to substantiate the anti-dengue potential of some traditional herbs and make them available for further studies to facilitate TCM users. Twelve TCM plants aqueous extracts were evaluated, which are described as cool herbs used for the diseases with high fever. Lead plants were established through detailed in vitro foci forming unit reduction analysis(FFURA) against all four serotypes and validated through quantitative real-time RT-PCR(q RT-PCR). Four plants potentially inhibited the virus in primary phenotypic in vitro evaluation. Two lead plants Dryopteris crassirhizoma(DC) and Morus alba(MA) were identified with half minimal inhibitory concentration(IC50) 130 and 221 μg m L^-1, respectively, while the selectivity indices(SI) were 4.21 and 4.62, respectively. Lead plants equally inhibited all four serotypes of DENV. Time-of-addition analysis suggested that, DC was active at later stages of viral replication, whereas MA was active during the early stages and even showed some prophylactic activity. Liquid chromatography-mass spectrometry(HPLC/MS) analysis revealed presence of flavonoids. DC and MA are identified as potential anti-dengue plants, active against varied stages of dengue virus replication cycle. These results may serve as the base knowledge for further investigation on their combined treatments or integrative treatment with western medicines, which may improve the overall anti-dengue activity in future.

关键词： dengue virus traditional Chinese medicines TCM complementary medicines plant extracts anti-dengue

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Purification and identification of novel cytotoxic oligopeptides from soft coral Sarcophyton glaucum

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Journal of Zhejiang University-Science B(Biomedicine & Biotechnology) 2019年第1期20卷 59-70页

作者： Yixian QUAH Nor Ismaliza MOHD ISMAIL Jillian Lean Sim OOI Yang Amri AFFENDI Fazilah ABD MANAN Lai-Kuan TEH fai-chu wong Tsun-Thai CHAI Department of Chemical Science Faculty of Science Universiti Tunku Abdul Rahman Department of Biological Science Faculty of Science Universiti Tunku Abdul Rahman Centre for Biodiversity Research Universiti Tunku Abdul Rahman Department of Geography Faculty of Arts and Social Sciences University of Malaya Institute of Biological Sciences Faculty of Science University of Malaya Institute of Ocean and Earth Sciences University of Malaya Department of Biosciences Faculty of Science Universiti Teknologi Malaysia Department of Biomedical Science Faculty of Science Universiti Tunku Abdul Rahman

Globally, peptide-based anticancer therapies have drawn much attention. Marine organisms are a reservoir of anticancer peptides that await discovery. In this study, we aimed to identify cytotoxic oligopeptides from Sarcophyton glaucum. Peptides were purified from among the S. glaucum hydrolysates produced by alcalase, chymotrypsin, papain, and trypsin, guided by a methylthiazolyldiphenyl-tetrazolium bromide(MTT) assay on the human cervical cancer(HeLa) cell line for cytotoxicity evaluation. Purification techniques adopted were membrane ultrafiltration, gel filtration chromatography, solid phase extraction(SPE), and reversed-phase high-performance liquid chromatography(RP-HPLC). Purified peptides were identified by de novo peptide sequencing. From papain hydrolysate, three peptide sequences were identified: AGAPGG, AERQ, and RDTQ(428.45, 502.53, and 518.53 Da, respectively). Peptides synthesized from these sequences exhibited cytotoxicity on HeLa cells with median effect concentration(EC50) values of 8.6, 4.9, and 5.6 mmol/L, respectively, up to 5.8-fold stronger than the anticancer drug 5-fluorouracil. When tested at their respective EC50, AGAPGG, AERQ, and RDTQ showed only 16%, 25%, and 11% cytotoxicity to non-cancerous Hek293 cells, respectively. In conclusion, AERQ, AGAPGG, and RDTQ are promising candidates for future development as peptide-based anticancer drugs.

关键词： Anticancer therapy Bioactive peptide Cytotoxicity HeLa cells Sarcophyton glaucum Soft coral

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Treadmill exercise in combination with acousto-optic and olfactory stimulation improves cognitive function in APP/PS1 mice through the brain-derived neurotrophic factor-and Cygb-associated signaling pathways

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Neural Regeneration Research 2025年第9期20卷 2706-2726页

作者： Biao Xiao Chaoyang chu Zhicheng Lin Tianyuan Fang Yuyu Zhou chuxia Zhang Jianghui Shan Shiyu Chen Liping Li Department of Physiology and Pharmacology Health Science CenterNingbo UniversityNingboZhejiang ProvinceChina Ningbo Key Laboratory of Behavioral Neuroscience Health Science CenterNingbo UniversityNingboZhejiang ProvinceChina Key Laboratory of Addiction Research of Zhejiang Province NingboZhejiang ProvinceChina

A reduction in adult neurogenesis is associated with behavioral abnormalities in patients with Alzheimer's ***,enhancing adult neurogenesis represents a promising therapeutic approach for mitigating disease symptoms and ***,nonpharmacological interventions aimed at inducing adult neurogenesis are currently *** individual non-pharmacological interventions,such as aerobic exercise,acousto-optic stimulation,and olfactory stimulation,have shown limited capacity to improve neurogenesis and cognitive function in patients with Alzheimer's disease,the therapeutic effect of a strategy that combines these interventions has not been fully *** this study,we observed an age-dependent decrease in adult neurogenesis and a concurrent increase in amyloid-beta accumulation in the hippocampus of amyloid precursor protein/presenilin 1 mice aged 2-8 *** deposition became evident at 4 months,while neurogenesis declined by 6 months,further deteriorating as the disease ***,following a 4-week multifactor stimulation protocol,which encompassed treadmill running(46 min/d,10 m/min,6 days per week),40 Hz acousto-optic stimulation(1 hour/day,6 days/week),and olfactory stimulation(1 hour/day,6 days/week),we found a significant increase in the number of newborn cells(5'-bromo-2'-deoxyuridine-positive cells),immature neurons(doublecortin-positive cells),newborn immature neurons(5'-bromo-2'-deoxyuridine-positive/doublecortin-positive cells),and newborn astrocytes(5'-bromo-2'-deoxyuridine-positive/glial fibrillary acidic protein-positive cells).Additionally,the amyloid-beta load in the hippocampus *** findings suggest that multifactor stimulation can enhance adult hippocampal neurogenesis and mitigate amyloid-beta neuropathology in amyloid precursor protein/presenilin 1 ***,cognitive abilities were improved,and depressive symptoms were alleviated in amyloid precursor protein/presenilin 1 mice

关键词： acousto-optic stimulation adult neurogenesis Alzheimer's disease amyloid precursor protein/presenilin 1 mice amyloid-beta deposition brain cell apoptosis cognitive impairment depression-like behavior involuntary treadmill exercise olfactory stimulation serum metabolites

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Enantioselective iridium-catalyzed allylic substitution with a Reformatsky reagent: direct construction of β-stereogenic homoallylic esters

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Science China Chemistry 2024年第11期67卷 3791-3797页

作者： Debasis Pal Kirana DVeeranna Yuk fai wong PAndrew Evans Department of Chemistry Queen’s University90 Bader LaneKingstonK7L 3N6Canada Xiangya School of Pharmaceutical Sciences Central South UniversityChangsha410013China

The Reformatsky reagent derived from ethyl bromoacetate circumvents the challenge associated with the direct regio-and enantioselective iridium-catalyzed allylic alkylation with an unstabilized aliphatic ester enolate. Notably, this work represents the first example of using a Reformatsky reagent in a metal-allyl reaction, which permits the direct construction of enantioenriched β-stereogenic homoallylic esters without preactivation of the pronucleophile or post-reaction modification of the product(e.g., thermal decarboxylation of a 1,3-dicarbonyl). Moreover, the process allows the coupling of a broad range of sterically and electronically diverse electrophiles bearing aryl, heteroaryl and alkenyl derivatives, including the significantly more challenging alkyl-substituted allylic carbonates. The versatility of the ester product is exemplified by a series of functional group manipulations and the development of a concise and efficient enantioselective total synthesis of the natural product,(+)-descurainolide A. Finally, mechanistic studies indicate that the zinc enolate behaves as a soft nucleophile that undergoes outer-sphere alkylation.

关键词： allylic substitution asymmetric catalysis mechanistic studies natural product synthesis Reformatsky reagent

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Anti-cancer activities of S-allylmercaptocysteine from aged garlic

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Chinese Journal of Natural Medicines 2019年第1期17卷 43-49页

作者： LV Yi SO Kwok-fai wong Nai-Kei XIAO Jia Laboratory of Neuroendocrinology School of Biological SciencesFujian Normal University National Key Disciplines for Infectious Diseases Shenzhen Third People's HospitalThe Second Hospital Affiliated to Southern University of Science and Technology School of Biomedical Sciences Li Ka Shing Faculty of MedicineThe University of Hong Kong

While most types of malignancies remain recalcitrant to treatment, application of natural products or their analogs in daily life has offered some hopes as an effective prophylaxis against cancer onset and progression in the past decades. Emerging evidence supports a link between garlic consumption and decreased cancer incidence. Notably, aged garlic extract(AGE) exhibits stronger anti-cancer activities than that of fresh garlic, by virtue of enrichment of several AGE-specific organosulfur compounds, including S-allylmercaptocysteine(SAMC). In this review, we summarize the up-to-date mechanistic pathways associated with the anti-proliferative, anti-metastatic and pro-apoptotic effects of SAMC in various cancer models. Based upon the proven safety and improved understanding on its anti-neoplastic properties, SAMC has gained recognition as a promising daily food supplement for cancer prevention or management.

关键词： Aged garlic S-allylmercaptocysteine Cancer Molecular pathway Reactive oxygen species

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A Second Main Theorem on P^n for difference operator

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Science China Mathematics 2009年第12期52卷 2751-2758页

作者： wong Pit-Mann LAW Hiu-fai wong Philip P.W. Department of Mathematics University of Notre Dame Department of Mathematics University of Hong Kong

The main result of this article is an extension of the Second Main Theorem,of Halburd and Korhonen,for meromorphic functions of finite *** result replaces the counting function of the ramification divisor Nramf(r)in the classical Second Main Theorem by the counting function of a finite difference divisor Npair(r).In this article,the Second Main Theorem of Halburd and Korhonen is extended to the case of holomorphic maps into Pn of finite order.

关键词： finite difference Second Main Theorem finite order ramification

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On limit behavior of quasi-local mass for ellipsoids at spatial infinity

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Communications in Theoretical Physics 2020年第1期72卷 102-110页

作者： Xiaokai He Leong-fai wong Naqing Xie School of Mathematics and Computational Science Hunan First Normal UniversityChangsha 410205China School of Mathematical Sciences Fudan UniversityShanghai 200433China

We discuss the spatial limit of the quasi-local mass for certain ellipsoids in an asymptotically flat static spherically symmetric *** ellipsoids are not nearly round but they are of interest as an admissible parametrized foliation defining the Arnowitt–Deser–Misner *** Hawking mass of this family of ellipsoids tends to-∞.In contrast,we show that the Hayward mass converges to a finite ***,a positive mass type theorem is *** limit of the mass has a uniform positive lower bound no matter how oblate these ellipsoids *** result could be extended for asymptotically Schwarzschild *** numerical simulation in the Schwarzschild spacetime illustrates that the Hayward mass is monotonically increasing near infinity.

关键词： quasi-local mass asymptotically flat limit behavior

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A Survey on Recent Advances and Challenges in Reinforcement Learning Methods for Task-oriented Dialogue Policy Learning

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Machine Intelligence Research 2023年第3期20卷 318-334页

作者： Wai-chung Kwan Hong-Ru Wang Hui-Min Wang Kam-fai wong The Systems Engineering and Engineering Management Department The Chinese University of Hong KongHong Kong 999077China

Dialogue policy learning(DPL)is a key component in a task-oriented dialogue(TOD)*** goal is to decide the next action of the dialogue system,given the dialogue state at each turn based on a learned dialogue *** learning(RL)is widely used to optimize this dialogue *** the learning process,the user is regarded as the environment and the system as the *** this paper,we present an overview of the recent advances and challenges in dialogue policy from the perspective of *** specifically,we identify the problems and summarize corresponding solutions for RL-based dialogue policy *** addition,we provide a comprehensive survey of applying RL to DPL by categorizing recent methods into five basic elements in *** believe this survey can shed light on future research in DPL.

关键词： Dialogue policy learning(DPL) task-oriented dialogue system(TOD) reinforcement learning(RL) dialogue system Markov decision process

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