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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

Preclinical studies of the falnidamol as a highly potent and specific active ABCB1 transporter inhibitor by Baojie Liu, Yongzheng Lu, Ruihui Lin, Junbao Xu, Zilin Shang, Xinyu Hou, Xulong Shao, Zhifang Pan, Tao Yu, Weiguo Feng

“…The interaction between falnidamol and ABCB1 was evaluated by docking analysis and cellular thermal shift assay. …”
Get full text

Targeted inhibition of the PTEN/PI3K/AKT pathway by YSV induces cell cycle arrest and apoptosis in oral squamous cell carcinoma by Lin Qiu, Qian Gao, Yiheng Liao, Xinxin Li, Cuiying Li

“…RNA sequencing (RNA-seq), molecular docking, and western blotting were employed to investigate the molecular mechanisms. …”
Get full text

Unveiling the prognostic value of ARID3A in breast cancer through bioinformatic analysis by Wen-Run Cai, Xu-Gang Sun, Yue Yu, Xin Wang, Xu-Chen Cao, Xiao-Feng Liu

“…Protein-protein interactions (PPI) were established using GeneMANIA and STRING, with validation through molecular docking using Cluspro. Results: Elevated ARID3A expression was associated with poor prognosis in breast cancer, particularly in Luminal and HER2-positive subtypes. …”
Get full text

Identification of therapeutic target genes for age-related hearing loss through systematic genome-wide mendelian randomization of druggable genes by Kun Zhang, Bo Hou, Tao Yan, Ruru Qiao, Peng Qu, Xinbo Xu, Hanbing Zhang

“…Additionally, we conducted phenome-wide research, enrichment analysis, protein network construction, drug prediction, and molecular docking to help develop more effective and targeted therapeutic treatments. …”
Get full text

Identification and validation of diagnostic genes IFI44 and IRF9 in insomnia-associated autoimmune uveitis by Chao Wu, Hui Feng, Meng Tian, Baorui Chu, Xianyang Liu, Shuhao Zeng, Yakun Wang, Hong Wang, Shengping Hou, Qingfeng Liang

“…Finally, two compounds were selected based on docking scores of less than −7 kcal/mol.ConclusionOur study demonstrated involvement of the viral response in both insomnia and AU and identified the diagnostic significance of IFI44 and IRF9 in these conditions. …”
Get full text

Computer-assisted discovery of natural inhibitors for platelet-derived growth factor alpha as novel therapeutics for thyroid cancer by Hira Khalid, Farah Sattar, Iqra Ahmad, Valdir Ferreira de Paula Junior, Valdir Ferreira de Paula Junior, Umar Nishan, Umar Nishan, Riaz Ullah, Hanna Dib, Khaled W. Omari, Mohibullah Shah, Mohibullah Shah

“…Not only the top 7 hits exhibited higher docking scores in docking simulation but also optimal drug-likeness and non-toxic profiles in pharmacokinetics analysis among 119 compounds. …”
Get full text

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. …”
Get full text

Integrating in vitro and in silico techniques for evaluating the antioxidant activity of Chrysanthemum indicum L by Fatimawali, Billy J. Kepel, Linda W. A. Rotty, Trina E. Tallei, Fahrul Nurkolis

“…Additionally, the detected compounds present in chrysanthemum flowers were computationally docked to the key macromolecular receptors involved in reactive oxygen species (ROS) production, namely Cytochrome P450 (CP450) and NADPH oxidase (NO). …”
Get full text

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. …”
Get full text

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. …”
Get full text

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. …”
Get full text

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). …”
Get full text

The Development Trend of China’s Agricultural Product Cold Chain Logistics from the Perspective of Big Data by Shenxiang Wang

“…Using big data technology can improve the efficiency of information docking, improve the stickiness of enterprise customers, and speed up the value-added of cold chain logistics data. …”
Get full text

Rational Design, Synthesis, In Vitro, and In Silico Studies of Dihydropyrimidinone Derivatives as β-Glucuronidase Inhibitors by Somaye Karimian, Yasaman Moghdani, Mahsima Khoshneviszadeh, Somayeh Pirhadi, Aida Iraji, Mehdi Khoshneviszadeh

“…In vitro biological evaluations revealed that 4i as the most potent compound in this series has an IC50 value of 31.52 ± 2.54 μM compared to the standard D-saccharic acid 1,4-lactone (IC50 = 41.32 ± 1.82 µM). Also, molecular docking and dynamics studies of the most potent compound are performed to evaluate interactions between the active compound and binding site.…”
Get full text

Design and synthesis of phenylthiophosphoryl dichloride derivatives and evaluation of their antitumour and anti-inflammatory activities by Chunyun Xu, Na Yang, Haichun Yu, Xiaojing Wang

“…We predicted its potential anticancer targets based on network pharmacology and then verified the inhibitory effect of the active compound S11 on the pathway PI3K/AKT by enzyme inhibition and molecular docking assay. In addition, compound S11 exhibited a potent anti-inflammatory effect on macrophages, effectively reducing the levels of inflammatory mediators TNF-α, IL-10 and HO-1. …”
Get full text

Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design by Ningying Zheng, Xuan Li, Nan Zhou, Lianxiang Luo

“…Six compounds were optimized for protein binding after being docked against the positive control Compound A. Two compounds showed promising results in ADMET screening. …”
Get full text

Salicylanilide Diethyl Phosphates as Potential Inhibitors of Some Mycobacterial Enzymes by Martin Krátký, Eva Novotná, Shalini Saxena, Perumal Yogeeswari, Dharmarajan Sriram, Markéta Švarcová, Jarmila Vinšová

“…The most active MtAlaDH inhibitor, 5-chloro-2-[(3-chlorophenyl)carbamoyl]phenyl diethyl phosphate, has an IC50 of 4.96 µM and the best docking results. Other mycobacterial enzymes were mostly inhibited by some derivatives but at higher concentrations; isocitrate lyase showed the highest resistance to salicylanilide diethyl phosphates.…”
Get full text