Danlian-Tongmai formula improves diabetic vascular calcification by regulating CCN3/NOTCH signal axis to inhibit inflammatory reaction by Wenting Wang, Yiwen Li, Mengmeng Zhu, Qian Xu, Jing Cui, Yanfei Liu, Yanfei Liu, Yue Liu

“…The specific molecular mechanism of DLTM in treating diabetic VC was comprehensively analyzed by transcriptomics, molecular docking and in vivo experimental verification.ResultsWe identified 108 major metabolites of DLTM. …”
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Understanding the Molecular Mechanisms of Incomptine A in Treating Non-Hodgkin Lymphoma Associated with U-937 Cells: Bioinformatics Approaches, Part I by Fernando Calzada, Normand García-Hernández, Elihú Bautista, José Manuel Sánchez-López, Miguel Valdes, Claudia Velázquez, Elizabeth Barbosa

“…<b>Methods</b>: Five approaches, including Tandem Mass Tag (TMT), Gene ontology (GO), Reactome, KEGG pathway analysis, and molecular docking, were used. <b>Results</b>: TMT showed that 74 proteins were differentially expressed, out of which 12 presented overexpression (FC ≥ 1.5) and 62 were under expressed (FC ≤ 0.67). …”
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Computational insights into Sitahe (Leuconotis eugenifolia) bioactive compounds: A promising approach for radioprotection through p53 inhibition by Dian Pribadi Perkasa, Iin Kurnia, Taufik Muhammad Fakih, Teja Kisnanto, Dwi Ramadhani, Harry Nugroho Eko Surniyantoro, Boky Jeanne Tuasikal, Alfian Mahardika Forentin, Mukh Syaifudin

“…In this study, in silico docking simulations were conducted to systematically assess the ability of key phytochemicals from Sitahe to modulate p53 activity, a critical gene in DNA repair and cancer therapy. …”
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Network pharmacology and experimental verification to investigate the mechanism of isoliquiritigenin for the treatment of Alzheimer’s disease by Waimao Gao, Guang Yang, Xinjuan Liu, Kaifan Hu, Jie Pan, Xingyu Wang, Yan Zhao, Ying Xu

“…The protein-protein interaction (PPI) network was constructed and clusters were obtained using the Molecular Complex Detection (MCODE) and the Cytohubba plugins. Further, molecular docking study was performed for these core targets. …”
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In Silico Identification of New Anti-SARS-CoV-2 Main Protease (Mpro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hi... by Harrison Onyango, Patrick Odhiambo, David Angwenyi, Patrick Okoth

“…The root means square deviation (RMSD) values of the potential drug candidates informed the selection of some of them, which were docked with SARS-CoV-2 Mpro to comprehend their interactions. …”
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Puerarin Ameliorates the Ferroptosis in Diabetic Liver Injure Through the JAK2/STAT3 Pathway Inhibition Based on Network Pharmacology and Experimental Validation by Fan X, Liu S, Yu J, Hua J, Feng Y, Wang Z, Shen Y, Lan W, Wang J

“…Protein-protein interaction (PPI) network and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were used to predict key targets and pathways. Molecular docking was used to predict the interactions between Puerarin and core targets. …”
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Comprehensive characterization of high-risk coding and non-coding single nucleotide polymorphisms of human CXCR4 gene. by Bonoshree Sarkar, Muhammad Safiul Alam Mondal, Taibur Rahman, Md Ismail Hosen, Atiqur Rahman

“…The functional impact of wild-type and mutated CXCR4 variants was evaluated through molecular docking with its natural ligand CXCR4-modulator 1, using the PyRx tool. …”
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Adaptive Finite-Time Control on SE(3) for Spacecraft Final Proximity Maneuvers with Input Quantization by Sai Zhang, Zhen Yang

“…In this paper, a bounded finite-time control strategy is developed for the final proximity maneuver of spacecraft rendezvous and docking exposed to external disturbance and input quantization. …”
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Molecular Basis of Inhibitory Activities of Berberine against Pathogenic Enzymes in Alzheimer's Disease by Hong-Fang Ji, Liang Shen

“…In the present study, docking simulations were performed to gain deeper insights into the molecular basis of berberine's inhibitory effects against the important pathogenic enzymes of AD, that is, acetylcholinesterase, butyrylcholinesterase, and two isoforms of monoamine oxidase. …”
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Characterization of phenolic compounds and evaluation of anti-diabetic potential in Cannabis sativa L. seeds: In vivo, in vitro, and in silico studies by El-Mernissi Rafik, El Menyiy Naoual, Metouekel Amira, Zouhri Aziz, El-Mernissi Yahya, Siddique Farhan, Nadeem Sumaira, Amhamdi Hassan, Abboussi Oualid, Alsahli Abdulaziz Abdullah, Bourhia Mohammed, Dauelbait Musaab, Shazly Gamal A., Hajji Lhoussain

“…In vivo studies in diabetic rats demonstrated significant hypoglycemic, hypolipidemic, hepatoprotective, and nephroprotective effects. Molecular docking studies further supported these findings, revealing strong interactions between identified phenolic and the α-amylase enzyme. …”
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An insight into the therapeutic impact of quinoxaline derivatives: Recent advances in biological activities (2020–2024) by Aly M. Waseem, Ranya Mohammed Elmagzoub, Mervat Mohammed Mazhar Abdelgadir, Areej Al Bahir, N.S. Abd EL-Gawaad, Ahmed S. Abdel-Samea, Devendra Pratap Rao, Konstantinos Kossenas, Stefan Bräse, Hamada Hashem

“…Advanced studies, including molecular docking and ADMET analyses, have further clarified their pharmacological profiles, optimizing their drug-like properties and bioavailability. …”
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Response Suppression of Multiple Hinged Floating Structures by Using Rubber Cushion by Ye Lu, Qijia Shi, Yuchao Chen, Wenhui Zheng, Ye Zhou

“…A brand-new rubber cushion is proposed in this paper, which is installed between hinged floating modules in order to reduce the relative motion of the pitch; meanwhile, the cushion can be used as a fender for anti-impact in the docking process. Using the linear wave potential method, the structural dynamic model is formulated where the equivalent stiffness matrix for the rubber cushion is obtained by an integrating method employing linear assumption in addition to considering the heterogeneity of rubber. …”
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Assessing the efficacy of iso-mukaadial acetate and betulinic acid against selected Plasmodium falciparum glycolytic pathway proteins: in silico and in vitro studies by Lindiwe Khumbuzile Zuma, Ofentse Jacob Pooe, Nonduduzo Hlengiwe Mabaso, John Alake, Vincent A. Obakachi, Sinethemba Yakobi, Nothando Gasa, Rajshekhar Karpoormath, Mthokozisi Simelane

“…Molecular docking reported a binding score of − 1.155 kcal/mol for the PfLDH-BA complex and a binding score of − 3.200 kcal/mol for PfLDH-IMA. …”
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Exploring the Anti-PANoptosis Mechanism of Dachaihu Decoction Against Sepsis-Induced Acute Lung Injury: Network Pharmacology, Bioinformatics, and Experimental Validation by Yang Z, Kao X, Zhang L, Huang N, Chen J, He M

“…Then, protein-protein interaction (PPI) network, molecular docking, and functional enrichment analysis were conducted. …”
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Immune infiltration landscape and potential drug-targeted implications for hepatocellular carcinoma with ‘progression/hyper-progression’ recurrence by Jing-Xuan Xu, Yue-Xiang Su, Yuan-Yuan Chen, Yi-Yue Huang, Zu-Shun Chen, Yu-Chong Peng, Lu-Nan Qi

“…The potential efficacy of inhibiting CCNA2, VEGFA, CXCL8, PLK2, TIMP1, ITGB2, ALDOA, ANXA5 and CSK in ITM reversal was determined. Molecular docking demonstrated that the proteins of these genes could bind to HG or lenvatinib. …”
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The dual anti-inflammatory and anticoagulant effects of Jianpi Huashi Tongluo prescription on Rheumatoid Arthritis through inhibiting the activation of the PI3K/AKT signaling pathw... by Fanfan Wang, Fanfan Wang, Jian Liu

“…Additionally, network pharmacology and molecular docking results show that the main active components of XFC, namely, calycosin-7-O-beta-D-glucoside, calycosin, and formononetin, exhibit excellent docking with the core targets HIF1A, PTGS2, and MMP9. …”
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Protective Effect of Rosmarinic Acid on Endotoxin-Induced Neuronal Damage Through Modulating GRP78/PERK/MANF Pathway by Li Q, Zheng JW, Wang ZY, Liao SP, Zhu L, Wang X, Wan LH

“…Western blotting and Immunohistochemistry (IHC) were performed to determine NeuN, GRP78, PERK, ATF6, IRE1α, and MANF expression levels. Molecular docking was used to assess the associated mechanisms.Results: Behavioral tests indicated that 20 and 40 mg/kg RA significantly improve endotoxin-induced cognitive dysfunction without dose differences. …”
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Animal experiments and network pharmacology to explore the anti-inflammatory mechanism of dapagliflozin in the treatment of polycystic ovary syndrome by Yong Liu, He Bai, Huilin Guan, Chunhua Wang, Xueqing Song, Zihao Yong, Xiaomeng Guo, Luxin Li, Zhen Zhang

“…Furthermore, network pharmacology identified 26 intersecting target genes relevant to inflammation in PCOS, with subsequent molecular docking simulations revealing strong binding affinities of dapagliflozin to key targets, including AKT1 and TP53.Conclusions These findings suggest that dapagliflozin exerts beneficial effects on PCOS by ameliorating ovarian dysfunction and reducing inflammation. …”
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Rhein Mitigates Lung Injury in Severe Acute Pancreatitis Through the Inhibition of MARK4-Mediated Microtubule Destabilization by Sun Z, Liu J, Ge P, Cao Y, Liu J, Wen H, Luo X, Pei B, Jin Z, Li H, Xun L, Luo Y, Yang Q, Chen H

“…Moreover, the regulatory effect of rhein on MARK4 was validated through molecular docking and rescue experiments.Results: Rhein intervention had potential therapeutic effects on acute lung injury triggered by SAP and pulmonary endothelial cell injury induced by LPS. …”
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Deciphering Immunometabolic Landscape in Rheumatoid Arthritis: Integrative Multiomics, Explainable Machine Learning and Experimental Validation by Dong Q, Wu J, Zhang H, Chen X, Xu X, Chen J, Shi C, Luo L, Zhang D

“…Then, potential small-molecule drugs were screened using the Connectivity Map (CMAP) and molecular docking. Finally, a phenome-wide association study (PheWAS) was conducted to evaluate potential side effects of drugs targeting the hub genes.Results: Causalities were found between six plasma metabolites, five immune cells and RA in genetically determined levels. …”
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