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Novel umami peptides from two Termitomyces mushrooms and molecular docking to the taste receptor T1R1/T1R3

Food Science and Human Wellness 2024年第2期13卷 1055-1064页

作者： Lanyun Zhang Li Zhang Jesus Pérez-Moreno Lu Bin Fengming Zhang Fuqiang Yu The Germplasm Bank of Wild Species Yunnan Key Laboratory for Fungal Diversity and Green DevelopmentKunming Institute of BotanyChinese Academy of SciencesKunming 650201China College of Chemical Science and Technology Yunnan UniversityKunming 650091China College of Food Science and Technology Yunnan Agricultural UniversityKunming 650201China Colegio Postgraduados Campus MontecilloEdafologíaTexcoco 56230México Key Laboratory for Forest Resources Conservation and Use in the Southwest Mountains of China Southwest Forestry UniversityKunming 650224China

Wild edible Termitomyces mushrooms are popular in Southwest China and umami is important flavor qualities of edible mushrooms.This study aimed to understand the umami taste of Termitomyces intermedius and Termitomyces aff.bulborhizus.Ten umami peptides from aqueous extracts were separated using a Sephadex G-15 gel filtration chromatography.The intense umami fraction was evaluated by both sensory evaluation and electronic tongue.They were identified as KLNDAQAPK,DSTDEKFLR,VGKGAHLSGEH,MLKKKKLA,SLGFGGPPGY,TVATFSSSTKPDD,AMDDDEADLLLLAM,VEDEDEKPKEK,SPEEKKEEET and PEGADKPNK.Seven peptides,except VEDEDEKPKEK,SPEEKKEEET and PEGADKPNK were selectively synthesized to verify their taste characteristics.All these 10 peptides had umami or salt taste.The 10 peptides were conducted by molecular docking to study their interaction with identified peptides and the umami taste receptor T1R1/T1R3.All these 10 peptides perfectly docked the active residues in the T1R3 subunit.Our results provide theoretical basis for the umami taste and address the umami mechanism of two wild edible Termitomyces mushrooms.

关键词： Termitomyces Non-volatile flavor compounds Umami peptides Taste characteristics molecular docking

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Network Pharmacology and molecular docking Analysis of the Mechanisms of Combined Radix Bupleuri(Chai-Hu) and Radix Paeoniae Alba(Bai-Shao) Treatment in the Prevention and Treatment of Alzheimer's Disease

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World Journal of Traditional Chinese Medicine 2024年第2期10卷 254-262页

作者： Zhao-Han Huang Yuan Fang Qi Yu Tong Wang College of Traditional Chinese Medicine Beijing University of Chinese Medicine Shanghai Center for Women and Children's Health

Objective: Radix Bupleuri and Radix Paeoniae Alba are referred to as Chai-Hu and Bai-Shao, respectively, in Chinese. We used molecular docking and network pharmacological approaches to explore the active components of this Chinese herb combination which is commonly used for treating Alzheimer's disease(AD), the Chai-Hu and Bai-Shao pair(CBP). Materials and Methods: The active compounds and action targets of Chai-Hu and Bai-Shao were identified in the Traditional Chinese Medicine Systems Pharmacology database, and the Therapeutic Target Database, Drug Bank, Gen Cards, Dis Ge NET, and Online Mendelian Inheritance in Man databases were used to identify therapeutic targets in patients with AD. To identify a common target of CBP in the treatment of AD, we used the Metascape tool to perform Gene Ontology function enrichment and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses. In addition, CBP-AD protein–protein interaction(PPI) and herb-component-target networks were created using Cytoscape 3.8.2. molecular docking was verified using Auto Dock tools. Results: We identified 20 active compounds of CBP, 202 active targets, 1,323 disease targets, and 117 active compound disease intersection targets; the PPI network showed that the top eight key targets were AKT1, interleukin(IL) 6, JUN, MAPK1, tumor necrosis factor, TP53, vascular endothelial growth factor, and epidermal growth factor. These act mainly on the fluid shear stress, atherosclerosis, IL-17, hypoxia-inducible factor-1, and nonalcoholic fatty liver disease pathways, among others, which control immune inflammation, cell proliferation, and apoptosis. Based on molecular docking results, the active components of CBP bind well to its key targets. Conclusion: Our results indicated that CBP was effective for treating AD by reducing the expression of inflammatory factors, promoting cell proliferation and differentiation, and preventing nerve cell death and anti-neuronal cell apoptosis.

关键词： Alzheimer's disease Bai-Shao Chai-Hu molecular docking network pharmacology

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molecular docking Studies of Botanical Beverage Mix Berries (LIFEGREENTM) against Breast Cancer Cells from Targeted Protein 1QQG, 7B5Q & 7B5O & Uterine Fibroid from Targeted Protein 2AYR, 6T41 & 3GRF

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Computational molecular Bioscience 2024年第2期14卷 59-123页

作者： Ummi Shahieda Lazaroo Bt Zurrein Shah Lazaroo Navanithan Sivanananthan Chua Kia How Department of Scientific Research of Lifetree Asia Sdn Bhd Selangor Malaysia Department of Scientific Research of Lifetree Biotech Sdn Bhd Selangor Malaysia Department of Research and Development of Nutrimedt Sdn Bhd Selangor Malaysia Faculty of Health & Life Sciences Management & Science University Selangor Malaysia Lifetree Asia Sdn Bhd Selangor Malaysia Lifetree Biotech Sdn Bhd Selangor Malaysia Nutrimedt Sdn Bhd Selangor Malaysia

Fibroids, also called leiomyomas or myomas, are communal tumors of the muscle or uterine wall that affect about 20% of females who are of reproductive age. They can look as if singly or in clusters, and they often cease to grow after menopause. Fibroids can be classified as intramural, sub serosal, pedunculated, or submucosal based on where they are positioned in the uterus. Although fibroids are benign, they can grow quickly and cause a range of symptoms, such as pelvic pressure, heavy menstrual flow, and infertility. As a result, fibroids are a main reason behind hysterectomy surgeries. The majority of cases of breast cancer are ductal and lobular cancers, making it the second utmost common cancer in women international. Gene mutations like those in BRCA1 or BRCA2 knowingly raise the risk of breast and other cancers, typically with an earlier cancer onset. Cancer risk is influenced by a complex interplay of genetic abnormalities, environmental factors, and lifestyle selections. Further research into these relations is domineering. Although they are common in uterine leiomyomas, especially multiple leiomyomas, MED12 mutations do not significantly correlate with tumor size. These mutations have also been noticed in smooth muscle tumors and leiomyosarcomas, two other types of uterine cancer. The identification of MED12 mutations as the sole genetic abnormality originates in leiomyomas raises the opportunity of a role in the genesis of cancer. 10% - 15% of women who are of reproductive age have endometriosis, which grants serious difficulties because of its chronic nature and range of clinical symptoms. Even after effective surgeries, issues reoccur often, adding to the enormous financial burden. The effects of MED12 mutations have been experiential in recent studies examining the molecular causes of endometriosis-associated infertility, which have shown anomalies in cellular connections and signaling cascades. Computational techniques were used in this study to investigate LifeGreenTM’s potential to prevent uterin

关键词： Uterine Fibroid Breast Cancer molecular docking IRS Protein BRCA1 BRCA2 MED12-a Endometriosis

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molecular docking Studies on Streptomycin Antileishmanial Activity

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Open Journal of Physical Chemistry 2024年第2期14卷 36-48页

作者： Todd A. Young Matthew George Jr. Ayele Gugssa William M. Southerland Yayin Fang Clarence M. Lee Department of Biology Howard University Washington DC United States Department of Biochemistry and molecular Biology Howard University Washington DC United States

Resistance to pentavalent antimonial drugs and the lack of vaccines make it urgent to find novel therapeutic options to treat Leishmaniasis, a tropical disease caused by the Leishmania protozoan parasite. The study reported here is to investigate if Streptomycin, an aminoglycoside, and Amphotericin B, the second-line treatment drug, exhibit antileishmanial activity through a similar mechanism. By using MOE (molecular Operating Environment), we performed molecular docking studies on these drugs binding to a range of targets including ribosome targets in Leishmania and H. sapiens. Our study shows that the two drugs do not bind to the same pockets in Leishmania targets but to the same pockets in the human ribosome, with some differences in interactions. Moreover, our 2D maps indicated that Amphotericin B binds to the A-site in the human cytoplasmic ribosome, whereas streptomycin does not.

关键词： Leishmaniasis Streptomycin Amphotericin B molecular docking Aminoglycosides Antileishmanial

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Exploring the potential mechanism of WuFuYin against hypertrophic scar using network pharmacology and molecular docking

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World Journal of Clinical Cases 2024年第18期12卷 3505-3514页

作者： Shu-Yang Zhang Song-Xue Guo Lei-Lei Chen Jia-Yan Zhu Ming-Sheng Hou Jia-Ke Lu Xue-Xiang Shen Department of General Surgery Shaoxing Hospital of Traditional Chinese MedicineShaoxing 312000Zhejiang ProvinceChina Department of Plastic Surgery The Second Affiliated Hospital of Zhejiang University School of MedicineHangzhou 310009Zhejiang ProvinceChina Hand and Plastic Surgery The first People’s Hospital of Linping DistrictHangzhou 311013Zhejiang ProvinceChina Department of Pathology Shaoxing Hospital of Traditional Chinese MedicineShaoxing 312000Zhejiang ProvinceChina Department of Traumatology Yuyao Hospital of Traditional Chinese MedicineNingbo 315400Zhejiang ProvinceChina

BACKGROUND Hypertrophic scar(HTS)is dermal fibroproliferative disorder,which may cause physiological and psychological problems.Currently,the potential mechanism of WuFuYin(WFY)in the treatment of HTS remained to be elucidated.AIM To explore the potential mechanism of WFY in treating HTS.METHODS Active components and corresponding targets were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform.HTSrelated genes were obtained from the GeneCards,DisGeNET,and National Center for Biotechnology Information.The function of targets was analyzed by performing Gene Ontology and Kyoto Encyclopaedia of Genes and Genome(KEGG)enrichment analysis.A protein+IBM-protein interaction(PPI)network was developed using STRING database and Cytoscape.To confirm the high affinity between compounds and targets,molecular docking was performed.RESULTS A total of 65 core genes,which were both related to compounds and HTS,were selected from multiple databases.PPI analysis showed that CKD2,ABCC1,MMP2,MMP9,glycogen synthase kinase 3 beta(GSK3B),PRARG,MMP3,and phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma(PIK3CG)were the hub targets and MOL004941,MOL004935,MOL004866,MOL004993,and MOL004989 were the key compounds of WFY against HTS.The results of KEGG enrichment analysis demonstrated that the function of most genes were enriched in the PI3K-Akt pathway.Moreover,by performing molecular docking,we confirmed that GSK3B and 8-prenylated eriodictyol shared the highest affinity.CONCLUSION The current findings showed that the GSK3B and cyclin dependent kinase 2 were the potential targets and MOL004941,MOL004989,and MOL004993 were the main compounds of WFY in HTS treatment.

关键词： WuFuYin Hypertrophic scar Network pharmacology molecular docking Enrichment analysis

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Mechanism of action of Balanophora involucrata polyphenolic compounds in the treatment of myocardial injury based on network pharmacology and molecular docking techniques

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Journal of Polyphenols 2024年第2期6卷 45-55页

作者： Shipeng Duan Ting Gao Feifei Li Xuehan Li Haojun Shen Fang Wang Xiaoshu Zhang Faculty of Functional Food and Wine Shenyang Pharmaceutical UniversityShenyang 110016China

The objective of this work was to investigate the mechanism of action of Balanophora involucrata polyphenolic compounds in the treatment of myocardial injury.In the present study,Balanophora involucrata was extracted by reﬂuxing 75%of ethanol.The obtained extract was extracted with petroleum ether,ethyl acetate and n-butanol respectively.And the ethyl acetate layer was separated.The extract was prepared by silica gel column chromatography,sephadex LH-20 elution and thin layer chromatography.After that,the Swiss target prediction database was utilized to obtain the targets of Balanophora involucrata,and the Genecards,OMIM and TTD databases were used to predict and screen the targets of Balanophora involucrata for the treatment of myocardial injury.The active ingredient-target network was constructed using Cytoscape software,and the PPI network was mapped using String database and Cytoscape software.GO bioprocess enrichment analysis and KEGG pathway enrichment analysis were performed by Metascape software to predict the mechanism of action.molecular docking was performed in Discovery Studio 2016 client software to verify the binding of Balanophora involucrata polyphenols to key targets.In this study,six polyphenolic compounds were isolated from Balanophora involucrata.By GO enrichment analysis,1614 biological processes(BP),127 cellular compositions(CC),and 215 molecular functions(MF)were obtained;a total of 155 cross-targets were involved in the KEGG enrichment analysis.The PPI network showed that quercetin was the main active component of polyphenolic compounds against myocardial injury and that AKT1,EGFR,STAT3,SRC,ESR1,MMP9,HSP90AA1 and other related signals were associated with myocardial injury treatment.Finally,the multi-component-multi-target-multi-pathway action of Balanophora involucrata was concluded,which provided new ideas and methods for further research on the mechanism of action of Balanophora involucrata in myocardial injury.

关键词： Balanophora involucrata myocardial injury phenolic compounds network pharmacology molecular docking

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Potential pharmacological mechanisms of digallate in the treatment of enteritis based on network pharmacology and molecular docking

Integrative Medicine Discovery

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Integrative Medicine Discovery 2024年第7期8卷 1-10页

作者： Ning Tang Lian-Dong Zhao Yang Zhao Yu-Meng Han Yue Cao Yan Wang Department of Integrative Medicine Liaoning University of Traditional Chinese Medicine Xinglin CollegeShenyang 110167China Department of Traditional Chinese Medicine Liaoning University of Traditional Chinese Medicine Xinglin CollegeShenyang 110167China Department of Integrative Medicine Dalian Medical UniversityDalian 116044China

Background:In order to investigate the possible pharmacological mechanism of digallate in Galla Chinensis for treating enteritis,providing reference for the search and exploration of effective drugs for treating enteritis.Method:Traditional Chinese Medicines Systems Pharmacology Database and Analysis Platform,PharmMapper,DisGeNET,DrugBank,and GeneCards databases were used to obtain drug and disease-related target information.Gene ontology functional annotation and Kyoto Encyclopedia of Genes and Genomes pathway enrichment were performed,and the main therapeutic pathways and targets were identified by combining protein-protein interaction networks and cytoHubba plug-in.molecular docking was used to validate the results.Result:297 drug related targets,2436 disease related targets,and 66 target points related to digallate were predicted to be associated with enteritis.10 related signal pathways and 10 key genes were identified.Conclusion:Digallate may be utilized to treat enteritis by acting on similar pathways,such those related to pathways in cancer,lipid and atherosclerosis,proteoglycans in cancer,Rap1 signaling pathway,PI3K-Akt signaling pathway and other targets such as IGF1,EGFR,SRC,IGF1R,PPARG.

关键词： digallate enteritis network pharmacology molecular docking

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Unraveling the therapeutic mechanisms of myristic acid and luteolin 7-rutinoside in oral cancer: insights from network pharmacology and molecular docking analysis

Pharmacology Discovery

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Pharmacology Discovery 2024年第2期4卷 1-9页

作者： Ansari Vikhar Danish Ahmad Misba Ruhi Syed Ayaz Ali Qazi Yasar Mohd.Mukhtar Khan Subur W Khan Mohammed Imran Anees Y.B.Chavan College of Pharmacy Dr.Babasaheb Ambedkar Marathwada UniversityAurangabad 431001India Maulana Azad College Dr.Babasaheb Ambedkar Marathwada UniversityAurangabad 431001India

Background:The compound Luteolin-7-rutinoside(L7R)is a flavone derivative of luteolin,predominantly identified in plant species belonging to the families Asteraceae.Conversely,Myristic acid is characterized by its structure as a 14-carbon,unsaturated fatty acid.In this investigation,we endeavor to elucidate the putative mechanisms underlying the therapeutic effects of Myristic Acid and Luteolin 7-rutinoside in the context of oral cancer treatment,employing network pharmacology coupled with molecular docking methodologies.Methods:The protein targets of Myristic Acid and Luteolin 7-rutinoside were identified through a search on the Swiss Target Database.Subsequently,a compound-target network was constructed using Cytoscape 3.9.1.Targets associated with OC were retrieved from the OMIM and GeneCards databases.The overlap between compound targets and OC-related targets was determined,and the resulting shared targets were subjected to protein-protein interaction(PPI)network analysis using the STRING database.Additionally,gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were conducted on the identified targets.molecular docking were performed to investigate the interactions between the core target and the active compound.Results:The component target network comprises 103 nodes and 102 edges.Among the proteins in the protein-protein interaction(PPI)network,those with higher degrees are TNF,PPARG,and TP53.Analysis through Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathways indicates that the treatment of OC with Myristic Acid and Luteolin 7-rutinoside primarily involves the regulation of miRNA transcription and inflammatory response.The identified signaling pathways include Pathways in cancer,PPAR signaling pathway,EGFR signaling pathway,and TNF signaling pathway.molecular docking studies reveal that Luteolin 7-rutinoside and Myristic acid exhibit higher affinity towards TNF,PPARG,TP53,and EGFR.Conclusion:This study reveals the potential molecular mechanism of My

关键词： myristic acid luteolin 7-rutinoside network pharmacology oral cancer molecular docking

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Exploring the mechanism of Crocus sativus and Rosa rugosa for the treatment of coronary heart disease based on network pharmacology and molecular docking

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Journal of Polyphenols 2024年第1期6卷 20-32页

作者： Aijinxiu Ma Zihan Hou Ming Yang Xu Zhao Faculty of Functional Food and Wine Shenyang Pharmaceutical UniversityShenyang 110016China

Coronary atherosclerotic heart disease(CHD)is the main type of cardiovascular disease.The efficacy of Uyghur drug compound Saffron formula in CHD has been clinically proven.However,the underlying mechanism remains unclear.In this study,researchers investigated the active ingredients and mechanism of action of Crocus sativus and Rosa rugosa in the treatment of CHD by network pharmacology and molecular docking techniques,collected target information with the help of TCMSP,GEO,GeneCards,and other databases,constructed protein-protein interaction(PPI)network diagrams by STRING database,performed GO and KEGG pathway enrichment analysis on common targets,and finally molecularly docked the active ingredients with core targets.C.sativus-R.rugosa have a variety of polyphenol compounds,a total of 12 active ingredients,including quercetin and kaempferol,were screened.The first three targets intersected with the core targets of CHD as AKT1,TNF,and IL-1B.Enrichment results of KEGG pathway showed that C.sativus-R.rugosa against CHD involved atherosclerosis pathways.The molecular docking results showed that quercetin and kaempferol were well bound to the core targets,and it was speculated that these components might be the main active ingredients for the treatment of CHD.The potential mechanism of action of C.sativus-R.rugosa for the treatment of coronary heart disease was initially revealed.

关键词： coronary heart disease Crocus sativus molecular docking network pharmacology polyphenol Rosa rugosa

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Study on the mechanism of SND in the treatment of anxiety disorders based on network pharmacology, molecular docking and experiment validation

Pharmacology Discovery

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Pharmacology Discovery 2024年第2期4卷 10-23页

作者： Fei-Yan Wang Ping Yuan Mei-Ling Zheng Xiao-Di Guo Long Li Jin Wang Shan Miao Ya-Jun Shi Shan-Bo Ma Xiao-Peng Shi College of pharmacy Shaanxi University of Chinese MedicineXianyang 712046China Department of Pharmacy Xijing HospitalAir Force Medical UniversityXi’an 710032China Outpatient Department of University Hospital Northwestern Polytechnical University HospitalXi’an 710072China The College of Life Sciences Northwest UniversityXi’an 710127China

Background:Sini decoction(SND)is a classic traditional Chinese medicine(TCM)formulation that can be used to treat anxiety-related disorders,but the active substance and underlying molecular mechanism of its anxiolytic effects are unknown.In this study,network pharmacology,molecular docking research and experimental verification methods were used to preliminarily explore the bioactive compounds and potential target mechanisms of SND anxiolytic.Methods:The active components and corresponding targets of SND were collected by TCMSP.GeneCards,OMIM,PharmGkb,TTD and Drugbank were used to search for the targets of anxiety disorders.The core target of SND in the treatment of anxiety was screened by PPI.R language was used to analyze the intersection targets of SND in the treatment of anxiety disorders by GO and KEGG enrichment analysis.AutoDock Vina was used for molecular docking,and Discovery Studio was used for visual conformation analysis after docking.The anti-anxiety effect and molecular mechanism of SND were studied by in vivo experiment.Results:Based on network pharmacological analysis,we obtained 112 active ingredients and 350 effective targets related to anxiety from SND.In PPI analysis,26 targets such as STAT3,MAPK3,MAPK1,MAPK14,SRC,HSP90AA1,TP53 and PIK3CA were identified as core targets.GO and KEGG analysis showed that the anxiolytic mechanism of SND may be related to the neuroactive ligand-receptor interaction pathway and inflammatory pathway.molecular docking showed that quercetin,naringenin,licochalcone A had high affinity with JAK2,MAPK14 and MAPK3.Animal experiments have shown that SND reverses the upregulation of GluN2B(NMDAR)and GluA1(AMPAR)proteins,and SND improves anxiety disorders by regulating glutamate transmitter levels,which may be related to neuroactive ligand-receptor interaction pathways,particularly glutamate receptors.Conclusion:This study shows that SND can improve FS-induced behavioral changes in mice and can modulate hippocampal synapse-associated protein defects,partially reversing gluta

关键词： SND anxiety disorders network pharmacology molecular docking pharmacological mechanisms

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