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Mechanism of Anti-tumor Effects of Viola Medicinal Materials Based on Network Pharmacology and Molecular docking

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Medicinal Plant 2024年第3期15卷 9-15页

作者： Xiaoyong HE Liniu SHAMA Dongmei SHA Shuaicong NI Jing WEN Xinjia YAN Yuan LIU College of Pharmacy Southwest Minzu UniversityChengdu 610041China Sichuan Provincial Qiang-Yi Medicinal Resources Protection and Utilization Technology Engineering Laboratory Chengdu 610225China Tibetan Plateau Ethnic Medicinal Resources Protection and Utilization Key Laboratory of National Ethnic Affairs Commission of the People s Republic of China Chengdu 610225China School of Pharmacy Sichuan College of Traditional Chinese MedicineMianyang 621000China

[Objectives]To explore the relationship between anti-tumor components,targets,and pathways involved in Viola medicinal materials,study its main active components,and evaluate its inhibitory activity.[Methods]Through network pharmacological analysis,molecular docking simulation experiments and in vitro experiments,the main components and corresponding targets of Viola were screened out,and their anti-tumor signaling pathways were confirmed.MTT colorimetric assay was used to investigate the inhibitory effect of different extraction layers of Viola on the growth of tumor cells.[Results]18 anti-tumor active components such as 2α,19α-Dihydroxyursolic acid,Corlumine,Madolin U,Trifolirhizin and etc.,and 52 action targets such as PTGS2,PTGS1,P2RX7,MMP1,and GABRB3,and anti-tumor signaling pathways were confirmed.The results of molecular docking showed that all the selected Viola compounds had good binding activity.The results of MTT colorimetric assay showed that the petroleum ether layer and n-butanol layer had a good inhibitory effect on the growth of tumor cell lines.[Conclusions]Viola medicinal materials have the potential of anti-tumor,triterpenoids and flavonoids may be the main active components,and the petroleum ether layer and n-butanol layer have better inhibitory effect on the growth of tumor cells.

关键词： Viola medicinal materials Anti-tumor Network pharmacology Molecular docking MTT

Exploring the Mechanism of Action of Glyasperin A in Intervening Menopause Based on Network Pharmacology and Molecular docking Technology

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Medicinal Plant 2024年第3期15卷 4-8页

作者： Na LI Shunhuan CHEN Xiang PU Yihui CHAI Yuqi YANG Lailai LI Guizhou University of Traditional Chinese Medicine Guiyang 550025China

[Objectives]To investigate the mechanism of action of glyasperin A(GAA)in intervening menopause using network pharmacology and molecular docking technology.[Methods]All target names of the active ingredients were screened using TCMSP,3D model molecules converted into SMILES online tool,Swiss target prediction and literature search.The relevant target genes corresponding to menopause were identified using the Genecards database.Venn 2.1.0 was then used to generate the corresponding Venn diagram.Finally,the protein-protein interaction(PPI)network was constructed using Cytoscape 3.9.1 software.The core targets that were screened underwent enrichment and analysis using the Gene Ontology(GO)biological process and KEGG pathways with the assistance of the DAVID database and bioinformatics.The molecular docking was then verified using AutoDock and Pymol software on the core targets.[Results]This study screened 100 target genes of active ingredients.In the PPI network,ESR1 and AKT1 were found to have a higher degree.The GO and KEGG enrichment analyses revealed that the biological processes primarily involved platelet activation,regulation of circadian rhythms,and regulation of mRNA stability.The signalling pathways included hepatitis B,cytotoxicity,and gastric cancer.The molecular docking results indicated that the key active ingredients and proteins bound well,as evidenced by their small binding energies.[Conclusions]Using a systematic network pharmacology approach,this study predicts the basic pharmacological effects and potential mechanisms of GAA in intervening menopause,which provides a foundation for further research on its pharmacological mechanisms.

关键词： Network pharmacology Molecular docking Menopause Glyasperin A

Identification and functional characterization of female antennae-biased odorant receptor 23 involved in acetophenone detection of the Indian meal moth Plodia interpunctella

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Insect Science 2024年第1期31卷 59-78页

作者： Qi Chen Xiaoyan Zhu Guoqing Kang Qiling Yu Qingxin Liu Lin Du Yi Yang Xinyu He Ying Zhao Junjie Zhang Ying Hu Bingzhong Ren Jilin Provincial Key Laboratory of Animal Resource Conservation and Utilization School of Life SciencesNortheast Normal UniversityChangchunChina Key Laboratory of Vegetation Ecology Ministry of EducationNortheast Normal UniversityChangchunChina Jilin Provincial Engineering Laboratory of Avian Ecology and Conservation Genetics Northeast Normal UniversityChangchunChina Engineering Research Center of Natural Enemies Institute of Biological ControlJilin Agricultural UniversityChangchunChina

The Indian meal moth,Plodia interpunctella(Lepidoptera:Pyralidae),a globally distributed storage pest,relies on odors that are emitted from stored foods to select a suitable substrate for oviposition.However,the molecular mechanism underlying the chemical communication between P.interpunctella and its host remains elusive.In this study,130 chemosensory genes were identified from the transcriptomes of 7 P.interpunctella tissues,and the quantitative expression levels of all 56 P.interpunctella odorant receptor genes(PintORs)were validated using real-time quantitative polymerase chain reaction.The functional characteristics of 5 PintORs with female antennae-biased expression were investigated using 2-electrode voltage clamp recordings in Xenopus laevis oocytes.PintOR23 was found to be specifically tuned to acetophenone.Acetophenone could elicit a significant electrophysiological response and only attracted mated females when compared with males and virgin females.In addition,molecular docking predicted that the hydrogen bonding sites,TRP-335 and ALA-167,might play key roles in the binding of PintOR23 to acetophenone.Our study provides valuable insights into the olfactory mechanism of oviposition substrate detection and localization in P.interpunctella and points toward the possibility of developing eco-friendly odorant agents to control pests of stored products.

关键词： acetophenone docking EAG odorant receptor Plodia interpunctella TEVC

Progress in modeling and control of probe-and-drogue autonomous aerial refueling

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Chinese Journal of Aeronautics 2024年第5期37卷 6-26,I0001页

作者： Jinrui REN Quan QUAN School of Automation Xi’an University of Posts&TelecommunicationsXi'an 710072China School of Automation Science and Electrical Engineering Beihang UniversityBeijing 100191China

By refueling aircraft while they are in flight,aerial refueling is an efficient technique to extend their endurance and range.Autonomous Aerial Refueling(AAR)is anticipated to be used to complete aerial refueling for unmanned aircraft.There are three aerial refueling methods:the Probe-and-Drogue Refueling(PDR)refueling method,the flying-boom refueling method,and the boom-drogue-adapter refueling method.The paper considers the PDR approach,the most challenging of the three,because the flexible hose-drogue assembly has fast dynamics and is susceptible to various kinds of winds,which makes the probe docking with the drogue difficult.PDR is divided into four phases,namely the rendezvous phase,joining phase,refueling phase,and reform phase,with the refueling phase being the most crucial.The controller design faces the greatest challenge during the docking control of the refueling phase since it calls for a high level of safety,precision,and efficiency.As a result,the modeling and control issues encountered during the refueling phase are typical and difficult.The fundamental idea of AAR is presented in the paper first,after which the characteristics and requirements of AAR are outlined.The progress in modeling and control techniques for the AAR’s refueling phase is then systematically reviewed.Finally,potential future work for high safety,precision,and efficiency requirements is examined and suggested.

关键词： Aerial refueling Probe-and-drogue refueling docking Flight controlsystems Unmanned Aerial Vehicles

Error modeling and compensating of a novel 6-DOF aeroengine rotor docking equipment

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Chinese Journal of Aeronautics 2022年第6期35卷 312-324页

作者： Tianyi ZHOU Hang GAO Xuanping WANG Lun LI Qing LIU Key Laboratory for Precision and Non-traditional Machining Technology of Ministry of Education Dalian University of TechnologyDalian 116024China AECC Shenyang Liming Aero-engine Co. LtdChina

In the docking process of aeroengine rotor parts,docking accuracy that indicates the gaps between the end faces is strictly required.A key issue is improving docking accuracy using automated docking equipment.In this paper,a systematic study is carried out on the error modeling and compensation of a novel six-degrees-of-freedom(6-DOF)docking equipment for aeroengine rotors.First,a new model for indicating the main indexes of docking accuracy is proposed.Then,the error model of a specially designed 6-DOF docking equipment is established based on a modified Denavit Hartenberg method with five parameters.Subsequently,two error compensation methods are proposed.Based on the above models,a docking accuracy simulation algorithm is proposed using the Monte Carlo method.Finally,verification experiments are conducted.The results show that,for the maximum values and standard deviations of the gaps between the rotor end-faces in the actual and target positions and attitudes,i.e.,main indexes that represent docking accuracy,the deviation rates between the simulation and experimental results are less than20%.The modeling methods have referential significance.The decline rates of these values are 50–65%when using the two proposed compensation methods.The compensation methods significantly improve the docking accuracy.

关键词： Accuracy analysis Aeroengine rotor docking Error compensation Error models Multi-degree-of-freedom structures

Synthesis,Crystal Structure,Fungicidal Activities and Molecular docking of Acyl Urea Derivatives Containing 2-Chloronicotine Motif

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Chinese Journal of Structural Chemistry 2022年第2期41卷 114-122,I0010页

作者：孙国香汪乔闵莉静韩亮刘幸海 School of Chemistry and Chemical Engineering Yancheng Institute of TechnologyJiangsu 224051China College of Chemical Engineering Zhejiang University of TechnologyHuzhou 313000China College of Life Science Key Laboratory of Vector Biology and Pathogen Control of Zhejiang ProvinceHuzhou UniversityHangzhou 310014China

Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using2-chloronicotinic acid as starting material via 4 steps conveniently.These 2-chloronicotine acyl urea structures were confirmed by ^(1)H NMR,^(13)C NMR and HRMS.Compound 4r was further confirmed by X-ray diffraction.It crystallizes in the orthorhombic system,space group Pbca with a=7.2960(3),b=14.8546(6),c=25.2840(11)?,V=2740.3(2)?^(3),Z=8,the final R=0.0442 and w R=0.1033 for 4028 observed reflections with I>2σ(I).The antifungal activity results demonstrate that some of these compounds possessed good activity against B.cinerea,G.zeae,P.piricola,and P.Capsici at 50 ppm.Further molecular docking results indicated that the key group is urea bridge and pyridine ring.

关键词： acyl urea compounds crystal structure synthesis antifungal activity docking

Application of a Pulsed Electric Field to Modify the Free Energy of the Active Site of an Azoreductase

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Journal of Applied Mathematics and Physics 2024年第1期12卷 249-255页

作者： Jesus Magyber de Jesus Miranda Pedro Guillermo Reyes-Romero Jorge Mulia-Rodríguez Daniel Osorio-González Molecular Biophysics Laboratory Faculty of Sciences Autonomous University of State of Mexico Toluca Mexico Advanced Physics Laboratory Faculty of Sciences Autonomous University of State of Mexico Toluca Mexico

The Gibbs free energy is strongly related to the stability and catalytic function of an enzyme through the energetic changes that occur in the chemical reactions the enzyme catalyzes. In this in silico study, a pulsed electric field was applied to an azoreductase, and its effect on the Gibbs free energy of molecular docking with two dyes was measured. We propose that certain stimuli from a pulsed electric field favor the structural stability of the enzyme by promoting an arrangement in the active site, potentially leading to an enhancement of enzymatic activity overall.

关键词： Pulsed Electric Field Molecular Dynamics docking Azoreductase

In silico docking analysis of beta-defensin 20 against cation channel sperm-associated protein 1–4 to predict its role in the sperm maturation

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Asian Journal of Andrology 2023年第4期25卷 528-532页

作者： Luluk Yunaini Linda Erlina Fadilah Fadilah Dwi Ari Pujianto Doctoral Program for Biomedical Sciences Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia Department of Medical Biology Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia Department of Medical Chemistry Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia Bioinformatics Core Facilities Indonesia Medical Education and Research Institute(IMERI)Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia

Beta-defensin 20(DEFB20)is widely expressed in the epididymis with gene features involved in epididymal sperm maturation.However,the action mechanism and function of DEFB20 in sperm maturation are still unclear.One of the important roles of beta-defensin is the ion channel activity.The cation channel sperm-associated protein(CatSper)alpha is an ion channel protein found on the sperm surface.This study aimed to investigate the interaction between DEFB20 and CatSper1–4 protein in relation to the sperm maturation process.Protein sequences were obtained from the National Center for Biotechnology Information(NCBI).Protein modeling and validation were carried out by using the Robetta modeling server and the Ramachandran plot method.Rosetta web server was used for the docking analysis.The results revealed a natural interaction between DEFB20 and CatSper1–4.The interaction occurred at the cation channel(close to the casein kinase II),ion transport protein,and kinase c phosphorylation of the CatSper1–4 active site.The DEFB20 region interacting with CatSper2–4 was the beta-defensin domain,while with CatSper1 was the non-beta-defensin domain.Based on the analysis,DEFB20 may interact with CatSperαsubunits,particularly CatsSper1,to affect ion channel activity during sperm maturation.

关键词： CatSper DEFB20 docking sperm maturation

Pharmacokinetic evaluation,molecular docking and in vitro biological evaluation of 1,3,4-oxadiazole derivatives as potent antioxidants and STAT3 inhibitors

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Journal of Pharmaceutical Analysis 2019年第2期9卷 133-141页

作者： Rashmin khanam Iram I.Hejazi Syed Shahabuddin Abdul R.Bhat Fareeda Athar Centre for Interdisciplinary Research in Basic Sciences Jamia Millia Islamia Research Centre for Nano-Materials and Energy Technology (RCNMET) School of Science and TechnologySunway University Department of Chemistry Sri Pratap CollegeCluster UniversitySrinagar

1, 3, 4-Oxadiazole derivatives(4 a–5 f) were previously synthesized to investigate their anticancer properties.However, studies relating to their antioxidant potential and signal transducer and activator of transcription(STAT) inhibition have not been performed. We investigated previously synthesized 1, 3, 4-oxadiazole derivatives(4 a–5 f) for various radical scavenging properties using several in vitro antioxidant assays and also for direct inhibition of STAT3 through molecular docking. The data obtained from various antioxidant assays such as 2, 2,-diphenyl-1-picrylhydrazyl radical(DPPH), nitric oxide, hydrogen peroxide, and superoxide anion radical revealed that among all the derivatives, compound 5 e displayed high antioxidant activities than the standard antioxidant L-ascorbic acid. Additionally, the total reduction assay and antioxidant capacity assay further confirmed the antioxidant potential of compound 5 e. Furthermore, the molecular docking studies performed for all derivatives along with the standard inhibitor STX-0119 showed that binding energy released in direct binding with the SH2 domain of STAT3 was the highest for compound 5 e(-9.91 kcal/mol).Through virtual screening, compound 5 e was found to exhibit optimum competency in inhibiting STAT3 activity. Compound 5 e decreased the activation of STAT3 as observed with Western blot. In brief, compound5 e was identified as a potent antioxidant agent and STAT3 inhibitor and effective agent for cancer treatment.

关键词： 1,3,4-oxadiazoles Structure-activity relationship (SAR) Antioxidant activities STAT3 inhibitors Molecular docking