A Network Pharmacological Analysis of Celabenzine Protecting Central Nervous System from Damage Through RhoA Gene Modulation.

Authors: Tang, M. S.¹, Zhengjie Wang², Yan Zhao¹, Jie Wang¹, Chengde Pan¹ pcd02148@sina.com

Source: Current Topics in Nutraceutical Research. Nov2024, Vol. 22 Issue 4, p1120-1125. 6p.

Subject Terms: *Research funding, *Computer software, Therapeutic use of ginseng, Computer-assisted molecular modeling, Proteins, Pharmaceutical chemistry, Treatment effectiveness, Cellular signal transduction, Plant extracts, Genes, Bioinformatics, Central nervous system diseases, Ginseng, Evaluation

Molecular Subtypes of Vulvar Squamous Cell Carcinoma: The Significance of HPV-Independent/p53 Wild Type.

Authors: Horn, Lars-Christian¹ (AUTHOR) hornl@medizin.uni-leipzig.de, Brambs, Christine E.² (AUTHOR) christine.brambs@luks.ch, Gilks, Blake³ (AUTHOR) blake.gilks@vch.ca, Hoang, Lien³ (AUTHOR) lien.hoang@vch.ca, Singh, Naveena³ (AUTHOR) naveena.singh@vch.ca, Hiller, Grit Gesine Ruth¹ (AUTHOR) annekathrin.hoehn@medizin.uni-leipzig.de, Hering, Kathrin⁴ (AUTHOR) kathrin.hering@medizin.uni-leipzig.de, McAlpine, Jessica N.⁵ (AUTHOR) jessica.mcalpine@vch.ca, Jamieson, Amy⁵ (AUTHOR) amy.jamieson@vch.ca, Alfaraidi, Mona^3,6 (AUTHOR) mona.alfaraidi@vch.ca, Aktas, Bahriye⁷ (AUTHOR) bahriye.aktas@medizin.uni-leipzig.de, Dornhöfer, Nadja⁷ (AUTHOR) nadja.dornhoefer@medizin.uni-leipzig.de, Höhn, Anne Kathrin¹ (AUTHOR)

Source: Cancers. Dec2024, Vol. 16 Issue 24, p4216. 16p.

Subject Terms: *SQUAMOUS cell carcinoma, *COMPUTER-assisted molecular modeling, *VULVAR tumors, *PAPILLOMAVIRUSES, *IMMUNOHISTOCHEMISTRY, *GENE expression profiling, *ONCOGENES, *GENETIC mutation, *MOLECULAR biology, *STAINS & staining (Microscopy)

Artificial Intelligence–Driven Computational Approaches in the Development of Anticancer Drugs.

Authors: Garg, Pankaj¹ (AUTHOR), Singhal, Gargi² (AUTHOR), Kulkarni, Prakash³ (AUTHOR), Horne, David⁴ (AUTHOR), Salgia, Ravi³ (AUTHOR), Singhal, Sharad S.³ (AUTHOR) ssinghal@coh.org

Source: Cancers. Nov2024, Vol. 16 Issue 22, p3884. 21p.

Subject Terms: *COMPUTER-assisted molecular modeling, *COMPUTER-aided design, *ARTIFICIAL intelligence, *ANTINEOPLASTIC agents, *DRUG design, *BIOINFORMATICS, *DEEP learning, *MACHINE learning, *DRUG discovery

Organophosphorus Flame Retardants and Metabolic Disruption: An in Silico, in Vitro, and in Vivo Study Focusing on Adiponectin Receptors.

Authors: Ying Liu¹, Xiaochun Ma¹, Yifei Le¹, Jiafan Feng¹, Mengting Xu¹, Wanyue Wang¹, Cui Wang¹, wangcui198506@163.com

Source: Environmental Health Perspectives; Nov2024, Vol. 132 Issue 11, p117003-1-117003-18, 18p

Targeting PARP-1 and DNA Damage Response Defects in Colorectal Cancer Chemotherapy with Established and Novel PARP Inhibitors.

Authors: Demuth, Philipp¹ (AUTHOR) pdemuth@rptu.de, Thibol, Lea¹ (AUTHOR) thibol@rptu.de, Lemsch, Anna¹ (AUTHOR) anna.lemsch@gmx.de, Potlitz, Felix² (AUTHOR) felix.potlitz@gmail.com, Schulig, Lukas² (AUTHOR) lukas.schulig@uni-greifswald.de, Grathwol, Christoph³ (AUTHOR) christoph.grathwol@kit.edu, Manolikakes, Georg⁴ (AUTHOR) manolikakes@chemie.uni-kl.de, Schade, Dennis⁵ (AUTHOR) schade@pharmazie.uni-kiel.de, Roukos, Vassilis⁶ (AUTHOR) v.roukos@imb-mainz.de, Link, Andreas² (AUTHOR) link@uni-greifswald.de, Fahrer, Jörg¹ (AUTHOR) fahrer@chemie.uni-kl.de

Source: Cancers. Oct2024, Vol. 16 Issue 20, p3441. 25p.

Subject Terms: *THERAPEUTIC use of antineoplastic agents, *COMPUTER-assisted molecular modeling, *IN vitro studies, *NUCLEAR magnetic resonance spectroscopy, *T-test (Statistics), *RESEARCH funding, *ENZYME inhibitors, *COLORECTAL cancer, *IMMUNODIAGNOSIS, *FLUORESCENT antibody technique, *DESCRIPTIVE statistics, *CANCER chemotherapy, *CELL culture, *DNA repair, *DRUG efficacy, *MOLECULAR structure, *MASS spectrometry, *WESTERN immunoblotting, *CELL death, *DATA analysis software, *CELL survival, *DRUG synergism, *REGRESSION analysis, *CELL surface antigens

Identification of molecular targets of Hypericumperforatum in blood for major depressive disorder: a machine-learning pharmacological study.

Authors: Xu, Zewen¹ (AUTHOR), Rasteh, Ayana Meegol² (AUTHOR), Dong, Angela³ (AUTHOR), Wang, Panpan⁴ (AUTHOR) wangpp@jnu.edu.cn, Liu, Hengrui^5,6 (AUTHOR) lh@yinuobiomedical.cn

Source: Chinese Medicine. 10/9/2024, Vol. 19 Issue 1, p1-22. 22p.

Subject Terms: *COMPUTER-assisted molecular modeling, *RESEARCH funding, *PHARMACEUTICAL chemistry, *HYPERICUM perforatum, *ANTIDEPRESSANTS, *MESSENGER RNA, *GENE expression profiling, *MACHINE learning, *MENTAL depression, *BIOMARKERS

Aromatic compounds and organic acids identified from Ganoderma formosanum exhibit synergistic anti-melanogenic effects.

Authors: Chen-Che Hsieh¹, Chih-Yao Hou², Hsiao-Yun Lei¹, Khumsupan, Darin³, Huey-Jine Chai⁴, Pek-Kui Lim⁵, Cheng- Chih Hsu⁶, Sz-Jie Wu⁷, Kai-Wen Cheng⁶, Yi-Chen Chen^8,9 ycpchen@ntu.edu.tw, Kuan-Chen Cheng^1,3,10,11 kccheng@ntu.edu.tw

Source: Journal of Food & Drug Analysis. 2024, Vol. 32 Issue 4, p532-543. 12p.

Subject Terms: *EMBRYOS, *COMPUTER-assisted molecular modeling, *MELANOMA, *RESEARCH funding, *HYDROCARBONS, *MELANINS, *ENZYME inhibitors, *FISHES, *PLANT extracts, *MOLECULAR structure, *ORGANIC compounds, *MUSHROOMS, *PHARMACODYNAMICS

Exploring the Therapeutic Targets and Molecular Mechanisms of Astragalus in Lung Cancer by Integrated Computational Analysis.

Authors: Yali Liu^1,2,3, Qiaoying Jin¹, Xiaoying Guan¹, Suli Liu⁴, Yanjun Jiang⁵, Wushuang Tan⁶, Ruihua Huang⁶, Xintong Wei⁶, Luxi Yang¹ momoer1988@yeah.net, Yong Zhang^2,3 zhangyong@gsau.edu.cn

Source: Current Topics in Nutraceutical Research. Aug2024, Vol. 22 Issue 3, p1064-1075. 12p.

Subject Terms: *Statistical correlation, *Research funding, *Descriptive statistics, Astragalus (Plants), Computer-assisted molecular modeling, Cellular signal transduction, Gene expression, Lung tumors, Molecular structure, Transferases, Genomes

Network Pharmacology and Molecular Docking Analyses of the Mechanism of Action of Berberine in the Treatment of Melanoma.

Authors: Zhongshun He^1,2,3, Aiping Huang⁴, Jing Lv⁵, Jing Zhou^1,2,6, Wenrong Lou³, Xuesong Wu⁷ kmykdwxs139@163.com, Biao Xu^1,2 xubiao@kmmu.edu.cn

Source: Current Topics in Nutraceutical Research. Aug2024, Vol. 22 Issue 3, p1058-1063. 6p.

Subject Terms: *Research funding, Computer-assisted molecular modeling, Alkaloids, Melanoma, Genomics, Pharmaceutical chemistry, Antineoplastic agents, Phytochemicals, Cellular signal transduction, Tumor markers, Liver cells, Bioinformatics, Molecular structure, Cell receptors

A review of the current trends in computational approaches in drug design and metabolism.

Authors: Ouma, Russell B. O.¹ (AUTHOR), Ngari, Silas M.¹ (AUTHOR), Kibet, Joshua K.¹ (AUTHOR) jkibet@egerton.ac.ke

Source: Discover Public Health. 9/27/2024, Vol. 21 Issue 1, p1-31. 31p.

Subject Terms: *COMPUTER-assisted molecular modeling, *COMPUTER simulation, *PHARMACEUTICAL technology, *ARTIFICIAL intelligence, *NUCLEAR physics, *DRUG design, *BIOTRANSFORMATION (Metabolism), *MOLECULAR structure, *DOSAGE forms of drugs, *DRUG discovery

Company/Entity: WORLD Health Organization

Mechanism of norcantharidin intervention in gastric cancer: analysis based on antitumor proprietary Chinese medicine database, network pharmacology, and transcriptomics.

Authors: Zhai, Yiyan¹ (AUTHOR), Zhang, Fanqin¹ (AUTHOR), Zhou, Jiying¹ (AUTHOR), Qiao, Chuanqi¹ (AUTHOR), Jin, Zhengsen¹ (AUTHOR), Zhang, Jingyuan¹ (AUTHOR), Wu, Chao¹ (AUTHOR), Shi, Rui¹ (AUTHOR), Huang, Jiaqi¹ (AUTHOR), Gao, Yifei¹ (AUTHOR), Guo, Siyu¹ (AUTHOR), Wang, Haojia¹ (AUTHOR), Chai, Keyan¹ (AUTHOR), Zhang, Xiaomeng¹ (AUTHOR), Wang, Tieshan² (AUTHOR), Sheng, Xiaoguang¹ (AUTHOR), Liu, Xinkui³ (AUTHOR) lxkchuige@163.com, Wu, Jiarui¹ (AUTHOR) exogamy@163.com

Source: Chinese Medicine. 9/17/2024, Vol. 19 Issue 1, p1-21. 21p.

Subject Terms: *CHINESE medicine, *COMPUTER-assisted molecular modeling, *STOMACH tumors, *RESEARCH funding, *CANCER invasiveness, *HERBAL medicine, *ANTINEOPLASTIC agents, *PHARMACEUTICAL chemistry, *CELL proliferation, *CANCER patients, *CELL motility, *BIOINFORMATICS, *BLOOD coagulation factors, *DATABASE design, *GENE expression profiling, *INFLAMMATION, *SIGNAL peptides, *PHARMACODYNAMICS

Novel DNA Repair Inhibitors Targeting XPG to Enhance Cisplatin Therapy in Non-Small Cell Lung Cancer: Insights from In Silico and Cell-Based Studies.

Authors: Manguinhas, Rita¹ (AUTHOR) rmanguinhas@edu.ulisboa.pt, Serra, Patrícia A.^1,2,3 (AUTHOR) nuno.gil@fundacaochampalimaud.pt, Gil, Nuno² (AUTHOR), Rosell, Rafael^4,5 (AUTHOR) rrosell@oncorosell.com, Oliveira, Nuno G.¹ (AUTHOR) ngoliveira@ff.ulisboa.pt, Guedes, Rita C.¹ (AUTHOR) ngoliveira@ff.ulisboa.pt

Source: Cancers. Sep2024, Vol. 16 Issue 18, p3174. 23p.

Subject Terms: *PROTEIN analysis, *COMPUTER-assisted molecular modeling, *CISPLATIN, *DRUG resistance in cancer cells, *RESEARCH funding, *TUMOR markers, *CANCER chemotherapy, *PHYSICAL & theoretical chemistry, *CELL lines, *DNA repair, *GENE expression profiling, *MOLECULAR structure, *LUNG cancer, *SURVIVAL analysis (Biometry), *PLATINUM

Molecular Insights into the Anticancer Activity of Withaferin-A: The Inhibition of Survivin Signaling.

Authors: Wadhwa, Renu¹ (AUTHOR) renu-wadhwa@aist.go.jp, Wang, Jia¹ (AUTHOR) wangjia@szbl.ac.cn, Shefrin, Seyad² (AUTHOR) bez188440@dbeb.iitd.ac.in, Zhang, Huayue¹ (AUTHOR) s2130297@u.tsukuba.ac.jp, Sundar, Durai^2,3 (AUTHOR) sundar@dbeb.iitd.ac.in, Kaul, Sunil C.¹ (AUTHOR) sundar@dbeb.iitd.ac.in

Source: Cancers. Sep2024, Vol. 16 Issue 17, p3090. 20p.

Subject Terms: *COMPUTER-assisted molecular modeling, *IN vitro studies, *CELL cycle proteins, *EPITHELIAL-mesenchymal transition, *RESEARCH funding, *ANTINEOPLASTIC agents, *APOPTOSIS, *CELLULAR signal transduction, *CELL cycle, *CELL motility, *DESCRIPTIVE statistics, *PLANT extracts, *CELL lines, *MESSENGER RNA, *BIOINFORMATICS, *CELL survival, *DIMERIZATION, *PHENOTYPES, *CYCLIN-dependent kinases, *PHARMACODYNAMICS, CERVIX uteri tumors

Dipeptide PA3264 derived from rare and endangered Squama Manis is a novel bioactive peptide for the treatment of triple-negative breast cancer.

Authors: Hou, Xiaorong^1,2,3 (AUTHOR), Bai, Zhaofang^2,3 (AUTHOR), Chen, Yuanyuan^1,2,3 (AUTHOR), Shi, Wei^2,3 (AUTHOR), Yang, Huijie^2,3 (AUTHOR), Li, Ruisheng⁴ (AUTHOR), Zhan, Xiaoyan^2,3 (AUTHOR) xyzhan123@163.com, Liu, Youping¹ (AUTHOR) liuyouping@163.com, Zhao, Xu^2,3 (AUTHOR) xuzhao080@outlook.com, Xiao, Xiaohe^1,2,3 (AUTHOR) pharmacy_302@126.com

Source: Chinese Medicine. 8/21/2024, Vol. 19 Issue 1, p1-16. 16p.

Subject Terms: *THERAPEUTIC use of antineoplastic agents, *COMPUTER-assisted molecular modeling, *NF-kappa B, *OLIGOPEPTIDES, *BREAST tumors, *APOPTOSIS, *PHYTOCHEMICALS, *ECOSYSTEMS, *IN vivo studies, *CELL motility, *CELL lines, *MAMMALS, *ANIMAL experimentation, *GENE expression profiling, *CELL survival

Molecular Analysis of Salivary and Lacrimal Adenoid Cystic Carcinoma.

Authors: Powell, Sarah¹ (AUTHOR) powellsk@tcd.ie, Kulakova, Karina^2,3 (AUTHOR) karina.kulakova4@mail.dcu.ie, Hanratty, Katie^1,2,3 (AUTHOR) susan.kennedy@rveeh.ie, Khan, Rizwana¹ (AUTHOR), Casserly, Paula¹ (AUTHOR), Crown, John⁴ (AUTHOR), Walsh, Naomi³ (AUTHOR), Kennedy, Susan^2,4 (AUTHOR)

Source: Cancers. Aug2024, Vol. 16 Issue 16, p2868. 15p.

Subject Terms: *COMPUTER-assisted molecular modeling, *RESEARCH funding, *GENOME-wide association studies, *HEAD & neck cancer, *OCULAR tumors, *SALIVARY gland tumors, *CYTOCHEMISTRY, *ADENOID cystic carcinoma, *BIOINFORMATICS, *KAPLAN-Meier estimator, *LOG-rank test, *ELECTRONIC health records, *DNA repair, *SURVIVAL analysis (Biometry), *SEQUENCE analysis

Sanguinarine Induces Necroptosis of HCC by Targeting PKM2 Mediated Energy Metabolism.

Authors: Kong, Rui¹ (AUTHOR), Wang, Nan^2,3 (AUTHOR) wanrong1970@163.com, Zhou, Chunli¹ (AUTHOR), Zhou, Yuqing¹ (AUTHOR), Guo, Xiaoyan⁴ (AUTHOR), Wang, Dongyan⁴ (AUTHOR), Shi, Yihai⁴ (AUTHOR), Wan, Rong³ (AUTHOR), Zheng, Yuejuan⁵ (AUTHOR) zhengyj@shutcm.edu.cn, Lu, Jie^3,4 (AUTHOR) zhengyj@shutcm.edu.cn

Source: Cancers. Jul2024, Vol. 16 Issue 14, p2533. 19p.

Subject Terms: *COMPUTER-assisted molecular modeling, *BIOLOGICAL models, *FLOW cytometry, *IN vitro studies, *TISSUE arrays, *RESEARCH funding, *COLONY-forming units assay, *GLYCOLYSIS, *PHOSPHORYLATION, *MITOCHONDRIA, *T-test (Statistics), *DATA analysis, *HOMEOSTASIS, *ANTINEOPLASTIC agents, *ELECTRON microscopy, *APOPTOSIS, *CELL proliferation, *PHYTOCHEMICALS, *TUMOR markers, *CYTOSKELETAL proteins, *CELLULAR signal transduction, *REVERSE transcriptase polymerase chain reaction, *DESCRIPTIVE statistics, *IN vivo studies, *FLUORESCENT antibody technique, *ENERGY metabolism, *CELL lines, *MICE, *METASTASIS, *REACTIVE oxygen species, *IMMUNOHISTOCHEMISTRY, *CELL death, *ANIMAL experimentation, *WESTERN immunoblotting, *GENE expression profiling, *ONE-way analysis of variance, *STATISTICS, *MOLECULAR structure, *STAINS & staining (Microscopy), *DATA analysis software, *HEPATOCELLULAR carcinoma, *SEQUENCE analysis, *PRECIPITIN tests, *PHARMACODYNAMICS

Computational Approach for the Development of pH-Selective PD-1/PD-L1 Signaling Pathway Inhibition in Fight with Cancer.

Authors: McDowell, Roderick C.¹ (AUTHOR) roderick.mcdowell@yahoo.com, Booth, Jordhan D.² (AUTHOR) jdbooth@student.tougaloo.edu, McGowan, Allyson² (AUTHOR) ajmcgowan@student.tougaloo.edu, Kolodziejczyk, Wojciech¹ (AUTHOR) kolodziejczyk.wojciech@gmail.com, Hill, Glake A.¹ (AUTHOR) glakeh@icnanotox.org, Banerjee, Santanu² (AUTHOR) sbanerjee@tougaloo.edu, Feng, Manliang² (AUTHOR) mfeng@tougaloo.edu, Kapusta, Karina² (AUTHOR) kkapusta@tougaloo.edu

Source: Cancers. Jul2024, Vol. 16 Issue 13, p2295. 19p.

Subject Terms: *COMPUTER-assisted molecular modeling, *RESEARCH funding, *INVESTIGATIONAL drugs, *CELLULAR signal transduction, *IMMUNE checkpoint inhibitors, *CELL lines, *MOLECULAR structure, *DRUG efficacy, *TUMORS, *DRUG development, *ACID-base equilibrium, *CARCINOGENESIS, *PHARMACODYNAMICS

Sargent Gloryvine Extract Modulates Nuclear Factor κB Signaling Pathway to Improve Severe Pancreatitis.

Authors: Handong Mei¹ mhd7291@163.com, Xiao Xu¹, Sinan Xu²

Source: Current Topics in Nutraceutical Research. May2024, Vol. 22 Issue 2, p405-411. 7p.

Subject Terms: *Quality assurance, NF-kappa B, Computer-assisted molecular modeling, Cellular signal transduction, Severity of illness index, Pancreatitis, Plant extracts, Cascara sagrada, Lignans, Genomes, Tumor necrosis factors, Interleukins, Evaluation

Potential mechanism of Taohong Siwu Decoction in preventing and treating postoperative delirium in intertrochanteric fracture patients based on retrospective analysis and network pharmacology.

Authors: Ding, Zhihong¹, Yu, Zhiyong¹, Sun, Zhibo¹, Liu, Xinghui² 403758354@qq.com, Chen, Rong¹ 422268971@qq.com

Source: Journal of Orthopaedic Surgery & Research. 6/21/2024, Vol. 19, p1-12. 12p.

Subject Terms: *CHINESE medicine, *COMPUTER-assisted molecular modeling, *HIP fractures, *CREATININE, *RESEARCH funding, *HERBAL medicine, *PHARMACEUTICAL chemistry, *HEMOGLOBINS, *DISEASE management, *ENZYME-linked immunosorbent assay, *LOGISTIC regression analysis, *NEUROINFLAMMATION, *RETROSPECTIVE studies, *BLOOD urea nitrogen, *DESCRIPTIVE statistics, *CELLULAR signal transduction, *SURGICAL complications, *DELIRIUM, *DRUG efficacy, *NEUROPSYCHOLOGICAL tests, *COMPARATIVE studies, *C-reactive protein, *TUMOR necrosis factors, *INTERLEUKINS, *COGNITION, *THERAPEUTICS, *EVALUATION, *OLD age

P18: Novel Anticancer Peptide from Induced Tumor-Suppressing Cells Targeting Breast Cancer and Bone Metastasis.

Authors: Cui, Changpeng^1,2 (AUTHOR) cuich@iu.edu, Huo, Qingji^1,2 (AUTHOR) qingjihuo1106@gmail.com, Xiong, Xue^1,2 (AUTHOR) xiongxue@iu.edu, Na, Sungsoo² (AUTHOR), Mitsuda, Masaru³ (AUTHOR) mitsuda0620@isc.chubu.ac.jp, Minami, Kazumasa⁴ (AUTHOR) k_minami@radonc.med.osaka-u.ac.jp, Li, Baiyan¹ (AUTHOR) liby@ems.hrbmu.edu.cn, Yokota, Hiroki^2,5,6 (AUTHOR) liby@ems.hrbmu.edu.cn

Source: Cancers. Jun2024, Vol. 16 Issue 12, p2230. 17p.

Subject Terms: *COMPUTER-assisted molecular modeling, *FLUORESCENCE polarization immunoassay, *RESEARCH funding, *BREAST tumors, *ANTINEOPLASTIC agents, *TRYPSIN, *ANTIMICROBIAL peptides, *TREATMENT effectiveness, *CANCER cell culture, *DESCRIPTIVE statistics, *CELL motility, *BONE metastasis, *MICE, *CELL lines, *ANIMAL experimentation, *WESTERN immunoblotting, *ONE-way analysis of variance, *CELL survival, *PHARMACODYNAMICS