Next-generation sequencing and immuno-informatics for designing a multi-epitope vaccine against HSV-1-induced uveitis by He Cao, Zhi Cao, Yue Han, Jing Shan

“…In-silico immune simulations were performed to evaluate the vaccine’s potential to activate both innate and adaptive immune responses. Molecular docking simulations assessed the binding interactions between the multi-epitope vaccine and Toll-like receptor (TLR-9).ResultsThe selected epitopes demonstrated high conservancy, immunogenicity, and non-allergenicity. …”
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Antitumor Effect of Demethylzeylasteral (T-96) on Triple-Negative Breast Cancer via LSD1-Mediate Epigenetic Mechanisms by Zhengjie Shen, Yongjuan Gu, Ruiyang Jiang, Heya Qian, Siyuan Li, Lixian Xu, Wenzhe Gu, Yun Zuo

“…Knockdown of LSD1 by siRNA blocked the pharmacological activity of T-96. And the molecular docking predicted T-96 processed affinity toward LSD1 through hydrogen bonding. …”
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Effect of cubebin against streptozotocin-induced diabetic nephropathy rats via inhibition TNF-α/NF-κB/TGF-β: in vivo and in silico study by Rahamat Unissa Syed, Sivakumar S. Moni, Weiam Hussein, Taghreed Mohammad Saad Alhaidan, Sondos Mohammed Y. Abumilha, Lama Khalid Alnahdi, Ling Shing Wong, Vetriselvan Subramaniyan, Vinoth Kumarasamy

“…Furthermore, molecular docking and simulation studies showed a binding affinity with negative binding energy with TNF-α (7jra, − 11.342 kcal/mol), TGF-β1 (3tzm, − 9.162 kcal/mol) and NF-κB (1svc, − 6.665 kcal/mol). …”
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Unveiling the Phytochemical Diversity and Bioactivity of <i>Astragalus melanophrurius</i>: A First Report Integrating Experimental and In Silico Approaches by Gulcan Gencer, Cengiz Sarikurkcu, Bektas Tepe

“…Antioxidant activities were assessed via DPPH, ABTS, and FRAP assays, while enzyme inhibitory activities were evaluated against α-amylase and tyrosinase. In silico molecular docking analyses were conducted to explore the interactions between major compounds and target enzymes. …”
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An in-vivo herb-drug interaction study of IME-9 and glimepiride in nicotinamide-STZ-induced diabetic rats by Archana K. Thikekar, Asha B. Thomas, Sohan S. Chitlange

“…PK and PD parameters were computed on both day 1 and 21 in vivo. In silico molecular docking investigations were conducted using Autodock Vina 1.2.3 to assess the binding affinity of the 46 primary phytoconstituents present in IME 9 with CYP2C9 enzymes. …”
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Nicotine’s impact on platelet function: insights into hemostasis mechanisms by Xiayu Wu, Xiayu Wu, Yongjun Liu, Changhao Zou, Changhao Zou, Fuqin He, Fuqin He, Fang Guo, Fang Guo, Sijia Liu, Sijia Liu, Yi Fan, Yi Fan, Xuedong Zhu, Xuedong Zhu, Qianyi Zhou, Qianyi Zhou, Dan Shu, Dan Shu

“…To explore the underlying mechanisms, molecular docking software was employed to identify the platelet membrane receptors PAR1 and PAR4, which exhibited the highest docking scores with nicotine. …”
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The effects of Fraxini cortex and Andrographis herba on Escherichia coli-induced diarrhea in chicken by Yunying Wang, Zhenwei Sheng, Huicong Li, Xuewen Tan, Yingqiu Liu, Weimin Zhang, Wuren Ma, Lin Ma, Yunpeng Fan

“…Mass spectrometry technology and network pharmacology were used to analyze the optimal TCM formula corroborated by molecular docking and qPCR for further explore mechanism exploration. …”
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Correlation and diagnostic significance of CD4 T cell subsets and NLRP3 inflammasome in ulcerative colitis: the role of the NLRP3/T-bet/GATA3 axis by Yingnan Hu, Jingyi Tang, Dian Yu, Shuo Su, Jintao Fang, Linying Xia, Wenjun Xu, Weihan Zhu, Ninping Song, Fengyong Wang, Dechang Diao, Wei Zhang

“…These molecular patterns, confirmed through correlation analysis and molecular docking, underscored strong correlations among NLRP3, T-bet, and GATA3, supporting the proposed NLRP3/T-bet/GATA3 axis. …”
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NGHIÊN CỨU KHẢ NĂNG ỨC CHẾ VI KHUẨN GÂY BỆNH VIÊM ĐƯỜNG HÔ HẤP VÀ VÒM HỌNG CỦA CÁC HOẠT CHẤT TÁCH CHIẾT TỪ CÂY KINH GIỚI (Elsholatzia cillata) BẰNG THỰC NGHIỆM VÀ MÔ PHỎNG... by Vĩnh Phú Nguyễn, Hoàng Bách Võ, Thị Phương Nga Hoàng, Quang Huy Trần, Đại Châu Nguyễn, Thị Ái Nhung Nguyễn, Tứ Quý Phan, Thị Thanh Hải Nguyễn

“…Mô phỏng docking phân tử khẳng định các hợp chất E12, E9, E5, E11, E8 ức chế tốt protein 5XU1 và các hợp chất E8, E11, E9, E10, E12 ức chế tốt protein 4XCH. …”
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Comportements et pratiques écologiques des étudiants : retours d’expérience dans une résidence étudiante « all-inclusive » en conteneurs by Alexis Alamel, Catalina Santana Bucio

“…On the other hand, there is a need to promptly respond to the needs and demands of student housing. The A’Docks hall of residence, built in 2010 from shipping containers, was particularly denounced in the media. …”
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Novel Xanthene-1,8-dione Derivatives Containing the Benzylic Ether Tail as Potent Cytotoxic Agents: Design, Synthesis, In Vitro, and In Silico Studies by Ahmad Ebadi, Aref Karimi, Asrin Bahmani, Zahra Najafi, Gholamabbas Chehardoli

“…Compound 9-(4-(benzyloxy)phenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (4a) showed good cytotoxic effects (34.59 μM) in comparison to cis-platin. Docking results showed 4a could interact with DNA as intercalation. …”
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siRNA-mediated inhibition of hTERT enhances the effects of curcumin in promoting cell death in precursor-B acute lymphoblastic leukemia cells: an in silico and in vitro study by Muhammad Hossein Ashoub, Ali Afgar, Alireza Farsinejad, Razieh Razavi, Samira Anvari, Ahmad Fatemi

“…Ferroptotic and oxidative markers were quantified using commercial assays, while cell death parameters and gene expression were evaluated through flow cytometry and qRT-PCR analyses. Molecular docking studies were performed to evaluate protein-ligand interactions. …”
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Mining Potential Drug Targets and Constructing Diagnostic Models for Heart Failure Based on miRNA-mRNA Networks by Xiangming Fang, Rensheng Song, Jiaxing Wei, Qin Liao, Zhenhong Zeng

“…In addition, further drug identification was performed by molecular docking. Finally, diagnostic models were constructed based on differential miRNAs. …”
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New Approach Methodologies (NAMs) to assess killer whale (Orcinus orca) estrogen receptor alpha (ERα) transactivation potencies by DDTs and their risks by Dave Arthur R. Robledo, Takahito Kumagawa, Mari Ochiai, Hisato Iwata

“…We also employed in silico approaches such as molecular docking and protein-ligand network analysis (PLNA) to elucidate the interaction of kwERα protein and DDTs. …”
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Cannabidiol Ameliorates Doxorubicin-Induced Myocardial Injury via Activating Hippo Pathway by Dong T, Li J, Liang X, Wang W, Chen M, Yang G, Wu D

“…Western blotting was used to investigate the regulatory effects of CBD on the Hippo and apoptosis-related pathways.Results: Bioinformatic analysis suggested that the Hippo pathway was a crucial pathway involved in DOX-induced myocardial injury. Molecular docking showed that CBD targeted multiple regulators of the Hippo pathway. …”
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Computational studies and structural insights for discovery of potential natural aromatase modulators for hormone-dependent breast cancer by Snehal Aditya Arvindekar, Sanket Rathod, Prafulla Balkrishna Choudhari, Pradnya Kiran Mane, Aditya Umesh Arvindekar, Suraj Narayan Mali, Bapu Thorat

“…Methods: The present computational study employed an in silico approach in the identification of natural actives targeting the aromatase enzyme from a structurally diverse set of natural products. Molecular docking, QSAR studies and pharmacophore modeling were carried out using the VLife Molecular Design Suite (version 4.6). …”
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Integrated serum metabolomics and network pharmacology reveal molecular mechanism of Qixue Huazheng formula on peritoneal fibrosis by Xiaohui Meng, Xiaohui Meng, Li Sheng, Yongqing You, Yongqing You, Huibo Dai, Manshu Yu, Funing Wang, Funing Wang, Ziren Zhou, Ziren Zhou, Yun Shan, Meixiao Sheng

“…Metabolite-target network and molecular docking analyses revealed that QXHZF can bind to estrogen receptor 1 (ESR1) and rapidly accelerated fibrosarcoma 1 (RAF1) through its components. …”
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Phenolic Compounds and Pharmacological Potential of <em>Lavandula angustifolia</em> Extracts for the Treatment of Neurodegenerative Diseases by Olha Mykhailenko, Viktoriia Hurina, Nataliia Herbina, Yuliia Maslii, Liudas Ivanauskas, Inna Vladymyrova, Dmytro Lytkin, Zigmantas Gudžinskas, Hanna Severina, Olena Ruban, Victoriya Georgiyants

“…Modern analytical methods were used, including HPLC, spectrophotometry, molecular docking, lyophilisation and pharmacological testing. …”
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Hyssopus cuspidatus volatile oil: a potential treatment for steroid-resistant asthma via inhibition of neutrophil extracellular traps by Xu Wang, Hui-Ming Peng, Meng-Ru Zhang, Jing-Jing Li, Chuan-Peng Zhao, Ya-Li Zhang, Si-Yu Wang, Si-Ying Zhu, Jian-Kang Lu, Hai-Long Yin, Qiang Yin, Jin-Bo Fang

“…Network pharmacology and molecular docking were employed to uncover the complex mechanisms of HVO in treating SRA and predict potential effective compounds in HVO. …”
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A novel strategy for the protective effect of ginsenoside Rg1 against ovarian reserve decline by the PINK1 pathway by Pengdi Yang, Meiling Fan, Ying Chen, Dan Yang, Lu Zhai, Baoyu Fu, Lili Zhang, Yanping Wang, Rui Ma, Liwei Sun

“…Knockdown of PINK1 in the ovary by RNAi attenuated the protective effects of ginsenoside Rg1. Molecular docking analysis revealed that the ginsenoside Rg1 could bind to the active site of the PINK1 kinase domain.Discussion and conclusions Ginsenoside Rg1 targets PINK1 to regulate mitophagy, preserving ovarian reserve. …”
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