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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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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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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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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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茴香种子蛋白质水解物和肽的抗氧化和蛋白质保护潜力（英文）

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现代食品科技 2019年第9期35卷 22-29,21页

作者：摩哈娜达斯·莎美拉蔡俊泰黄怀祖拉曼大学理学院马来西亚金宝31900 拉曼大学生物多样性研究中心马来西亚金宝31900

茴香种子是一种可食用的香料,经常用于增进各种烹饪的香气和味道,并且因其药用价值而在不同文化中被珍藏。之前的研究报告提及了与茴香种子相关的各种生物活性。然而,对于来自茴香种子的水解蛋白质知之甚少。在本文中,作者从茴香种子中... 详细信息

茴香种子是一种可食用的香料,经常用于增进各种烹饪的香气和味道,并且因其药用价值而在不同文化中被珍藏。之前的研究报告提及了与茴香种子相关的各种生物活性。然而,对于来自茴香种子的水解蛋白质知之甚少。在本文中,作者从茴香种子中分离出总蛋白质,然后使用四种不同的蛋白酶进行酶水解。本文中也报道了水解度,pH和温度曲线。在ABTS自由基清除测定的指引下,作者使用离心过滤,C18反相和强阳离子交换(SCX)来进一步分离碱性蛋白酶消化的蛋白质水解物。与粗水解物相比,纯化水解物的自由基清除潜力增强了4.5倍。通过肽测序进一步分析纯化的SCX级分,本文也鉴定出两个肽序列,其范围为6~8个氨基酸。紧接着,文中也报道了使用白蛋白变性抑制试验来测试茴香肽的蛋白质保护潜力,其中一种茴香肽(EDVDFR)更被测出与纯谷胱甘肽(GSH)相当的EC50值。总要言之,茴香种子衍生的蛋白质水解物和茴香肽有潜力被进一步开发成促进健康的补充剂或作为食品添加剂用于保存富含蛋白质的食物。

关键词：抗氧化肽酶水解茴香籽蛋白质保护 pH和热稳定性肠稳定性

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决明子蛋白水解产物的抗氧化活性：热和胃肠稳定性，肽鉴定和计算机分析（英文）

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现代食品科技 2019年第9期35卷 38-48页

作者：蔡俊泰徐芷茵徐国强李仁杰阿都马南·法希拉黄怀祖拉曼大学理学院马来西亚金宝31900 拉曼大学生物多样性研究中心马来西亚金宝31900 中国医科大学营养系台湾台中40402 马来西亚理工大学生物科学系马来西亚新山81310

决明子乃决明(Cassia obtusifolia L.)的干燥成熟种子,被中医界用于治疗各种疾病。本研究探讨决明子水解产物的抗氧化活性和稳定性,并鉴定其中的短肽。决明子蛋白经过碱性蛋白酶水解2~6 h,以超滤膜技术产生<3000 u肽组分。UF 2 h(2 h水... 详细信息

决明子乃决明(Cassia obtusifolia L.)的干燥成熟种子,被中医界用于治疗各种疾病。本研究探讨决明子水解产物的抗氧化活性和稳定性,并鉴定其中的短肽。决明子蛋白经过碱性蛋白酶水解2~6 h,以超滤膜技术产生<3000 u肽组分。UF 2 h(2 h水解产物分离出来的<3000 u组分)表现出最强的ABTS^·+清除能力(EC50=229μg/mL)和铁螯合能力(EC50=89μg/mL)。经过热处理和模拟胃肠消化后,UF 2 h的ABTS^·+清除能力都得以保留。UF 2 h仅在模拟胃肠消化胃后保留铁螯合活性。试验通过使用固相萃取,凝胶色谱和高效液相色谱对UF 2 h进行分离纯化。通过质谱分析,鉴定了四个肽:PMPVR(599.29 u),FETLPF(752.34 u),KMRDNL(775.37 u)和LDESKRF(893.50 u)。计算机分析预测,在模拟胃肠消化前,四个肽皆无毒无过敏性。胃肠消化后,四个肽释放的片段仍无毒,仅PMPVR和KMRDNL释放的肽片段无过敏性的。UF 2 h及其活性肽可作为抗氧化剂,用于开发功能性食品和营养保健品。

关键词：致敏性抗氧化肽决明胃肠稳定性热稳定性

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