Ground validation of manipulator adaptive variable admittance control method for detumbling a space noncooperative satellite by Xinlin Bai, Xiwen Li, Zhen Zhao, Zhigang Xu

“…The proposed controller includes the fixed admittance controller in manipulator task space, the adaptive pose compensator for the grasping point on docking ring, and the damping adaptive regulator based on manipulator joint angular velocity, and the stability is proven by the Lyapunov method. …”
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Lactoferrin exhibits PEDV antiviral activity by interfering with spike-heparan sulfate proteoglycans binding and activating mucosal immune response by Peng Liu, Jinjiao Zuo, Hui Lu, Bin Zhang, Caihong Wu

“…It was hypothesized that lactoferrin can impede PEDV by blocking its binding to heparan sulfate proteoglycans (HSPG) on the surface of target cells, and molecular docking experiments was conducted to identify the binding sites between lactoferrin and HSPG. …”
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Anticancer, Antibacterial, Antioxidant, and DNA-Binding Study of Metal-Phenalenyl Complexes by Subhadeep Sen, Nilkanta Chowdhury, Tae-Wan Kim, Mohuya Paul, Dilip Debnath, Seob Jeon, Angshuman Bagchi, Jungkyun Im, Goutam Biswas

“…Experimental evidence revealed that the complexes bind to DNA through intercalation, and the molecular docking study supported this conclusion.…”
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Enhanced targeted treatment of cervical cancer using nanoparticle-based doxycycline delivery system by Sadia Anjum, Ayesha Akhtar, Saleh M. Aldaqal, Maisa S. Abduh, Hammad Ahmad, Riaz Mustafa, Faiza Naseer, Maryam Sadia, Tahir Ahmad

“…Abstract This study investigates a nanoparticle-based doxycycline (DOX) delivery system targeting cervical cancer cells via the CD44 receptor. Molecular docking revealed a strong binding affinity between hyaluronic acid (HA) and CD44 (binding energy: -7.2 kJ/mol). …”
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Thiosemicarbazone-Based Compounds: A Promising Scaffold for Developing Antibacterial, Antioxidant, and Anticancer Therapeutics by Agnieszka Czylkowska, Monika Pitucha, Anita Raducka, Ewelina Fornal, Edyta Kordialik-Bogacka, Sylwia Ścieszka, Marek Smoluch, Franciszek Burdan, Mateusz Jędrzejec, Paweł Szymański

“…Compound L1 showed the most potent antibacterial activity, especially against <i>Bacillus cereus</i> (MIC 10 mg/L). Molecular docking to topoisomerase II and transcriptional regulator PrfA suggests that the studied compounds can effectively bind to molecular targets recognized in anticancer and antibacterial therapies. …”
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Evaluation of polyphenol and antioxidant properties of Blumea balsamifera extract as potential therapeutic for breast cancer by Kamila Fairuz Sarah, Annisa Yuslinda, Rosyadah Nuraini, Hermanto Feri Eko, Widyananda Muhammad Hermawan, Dwijayanti Dinia Rizqi, Widodo Nashi

“…The results showed a total phenolic content of 103.85+1.5 mgGAE/g and a total flavonoid content of 225.99+17.68 mgQE/g, with an antioxidant activity of 255.17+13.11µg/mL. 11 compounds were identified, but only four (Aurantio-obtusin, Isorhamnetin, Quercetin, and Hemiphloin) were computationally analysed. Molecular docking and dynamics simulation indicate that these phytochemicals bind to their target, possibly limiting their activity. …”
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(5E,7E)-4,5,6 Trihydroxy-3-(hydroxymethyl)tetrahydro-2H-pyran-2-ylheptadeca-5,7-dienoate from Euclea crispa (L.) Inhibits Ovarian Cancer Cell Growth by Controlling Apoptotic and Me... by Chella Perumal Palanisamy, Bo Cui, Hongxia Zhang, Selvaraj Jayaraman, Ponnulakshmi Rajagopal, Vishnu Priya Veeraraghavan

“…The results of molecular docking analysis showed the binding affinity with CXCR4 and HER2. …”
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Lowering the affinity of single-chain monovalent BBB shuttle scFc-scFv8D3 prolongs its half-life and increases brain concentration by Andrés de la Rosa, Nicole G. Metzendorf, Jonathan Efverström, Ana Godec, Dag Sehlin, Jamie Morrison, Greta Hultqvist

“…Initially, in silico protein-protein docking analysis was performed to identify amino acids (AAs) likely to contribute to 8D3s TfR binding affinity. …”
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In Silico Study of Alkaloids: Neferine and Berbamine Potentially Inhibit the SARS-CoV-2 RNA-Dependent RNA Polymerase by Rishab Marahatha, Asmita Shrestha, Kabita Sharma, Bishnu P. Regmi, Khaga Raj Sharma, Pramod Poudel, Ram Chandra Basnyat, Niranjan Parajuli

“…This study is aimed at analyzing the potential of natural alkaloids, using various computational tools, as drug candidates against SARS-CoV-2. The molecular docking analysis predicted that naturally occurring alkaloids can bind with RNA-dependent RNA-polymerase (RdRP). …”
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Identification of potent TMPRSS4 inhibitors through structural modeling and molecular dynamics simulations by Ismail Hdoufane, Mehdi Oubahmane, Youssef Habibi, Christelle Delaite, Mohammed M. Alanazi, Driss Cherqaoui

“…FDA-approved, clinical/preclinical drugs and natural products were docked to the pocket of TMPRSS4. Moreover, through a systematic analysis, MD simulations and MM-GBSA binding free energy calculations revealed that the best candidates Ergotamine, S55746, NPC478048, Lifirafenib, and NPC77101 are highly stable drug candidates in complex with TMPRSS4, displaying low RMSD and RMSF values with strong binding stability. …”
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Guanidines Conjugated with Cell-Penetrating Peptides: A New Approach for the Development of Antileishmanial Molecules by João Victor Marcelino de Souza, Natalia C. S. Costa, Maria C. O. Arruda Brasil, Luana Ribeiro dos Anjos, Renata Priscila Barros de Menezes, Eduardo Henrique Zampieri, Jhonatan Santos de Lima, Angela Maria Arenas Velasquez, Luciana Scotti, Marcus Tullius Scotti, Marcia A. S. Graminha, Eduardo R. Pérez Gonzalez, Eduardo Maffud Cilli

“…This target is very important for the viability and virulence of the parasite within the host cell. Docking studies confirmed the higher interaction of the conjugate with CPP and suggested that other proteins, such as trypanothione reductase, could be targeted. …”
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Chrysoeriol ameliorates hyperglycemia by regulating the carbohydrate metabolic enzymes in streptozotocin-induced diabetic rats by Baskaran Krishnan, Abirami Ramu Ganesan, Ravindran Balasubramani, Dinh Duc Nguyen, Soon Woong Chang, Shaoyun Wang, Jianbo Xiao, Balamuralikrishnan Balasubramanian

“…In addition, the molecular docking of chrysoeriol against glycolytic enzymes including hexokinase, glucose-6-phosphate dehydrogenase, pyruvate kinase, using Argus software shows chrysoeriol had greatest ligand binding energy as equivalent to glibenclamide, as a standard drug. …”
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Smad1 Promotes Tumorigenicity and Chemoresistance of Glioblastoma by Sequestering p300 From p53 by Lingli Gong, Daxing Xu, Kaixiang Ni, Jie Li, Wei Mao, Bo Zhang, Zhening Pu, Xiangming Fang, Ying Yin, Li Ji, Jingjing Wang, Yaling Hu, Jiao Meng, Rui Zhang, Jiantong Jiao, Jian Zou

“…Acetylation of K373 is found to be essential for Smad1's oncogenic function but does not confer chemoresistance in the absence of p53. Through molecular docking, it is discovered that Smad1 and p53 both interact with the acetyltransferase domain of p300, but at different amino acid sites. …”
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Discovery and Characterization of Two Selective Inhibitors for a Mu-Class Glutathione S-Transferase of 25 kDa from <i>Taenia solium</i> Using Computational and Bioinformatics Tools by César Sánchez-Juárez, Roberto Flores-López, Lluvia de Carolina Sánchez-Pérez, Ponciano García-Gutiérrez, Lucía Jiménez, Abraham Landa, Rafael A. Zubillaga

“…Representative structures from these simulations and a putative binding site with low conservation relative to human GSTs, identified via the SILCS methodology, were employed for virtual screening through ensemble docking against a commercial compound library. The two compounds were found to reduce the enzyme’s activity by 50–70% under assay conditions, while showing a reduction of only 30–35% for human mu-class GSTM1, demonstrating selectivity for Ts25GST. …”
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Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule by Renyer A. Costa, Earle Silva A. Junior, Jaqueline de A. Bezerra, Josiana Moreira Mar, Emerson S. Lima, Maria Lucia B. Pinheiro, Diego V. C. Mendonça, Guilherme Braule P. Lopes, Adjane Dalvana S. Branches, Kelson M. T. Oliveira

“…The comparative IR studies revealed that intermolecular hydrogen bonds that stabilize dimeric forms are plausible and also allowed the assignment of several characteristic vibrations. Molecular docking calculations with DNA topoisomerase I-DNA complex (TOPO-I), glyceraldehyde 3-phospate dehydrogenase (GAPDH), and Plasmodium falciparum lactate dehydrogenase (PfLDH) showed binding free energies of −6.3, −6.5, and −7.6 kcal/mol, respectively, which indicates that 4NRC is a good competitive inhibitor for these enzymes.…”
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In silico approaches for developing sesquiterpene derivatives as antagonists of human nicotinic acetylcholine receptors (nAChRs) for nicotine addiction treatment by Taufik Muhammad Fakih, Aden Dhana Rizkita, Sintia Ayu Dewi, Muchtaridi Muchtaridi

“…This investigation employed molecular docking and molecular dynamics simulations to assess the inhibitory effects of these compounds on nAChRÿ3. …”
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Structural and functional analysis reveals the catalytic mechanism and substrate binding mode of the broad-spectrum endolysin Ply2741 by Shuang Wang, Xinxin Li, Jiahui Ma, Xiaochao Duan, Haiyan Wang, Linkang Wang, Dayue Hu, Wenwu Jiang, Xiangmin Li, Ping Qian

“…Furthermore, the key residues (R189 and W250) in the Ply2741 cell wall binding domain (CBD) responsible for binding to peptidoglycan were revealed by molecular docking and fluorescence-activated cell sorting (FACS) analysis. …”
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Improving the quality of steamed bread with whole soybean pulp: Effects of ultrasonic treatment on protein structure and reduction of beany flavor by Feng Han, Jialin Song, Mingming Qi, Yueming Li, Mei Xu, Xin Zhang, Chuangshuo Yan, Shanfeng Chen, Hongjun Li

“…Furthermore, analyses of volatile flavor components, molecular docking, and correlation studies indicated that alterations in the protein structure mitigated the binding of beany flavor components to proteins, leading to significant reductions in their presence—specifically, a 7.12 % decrease in 1-Octen-3-ol and an 8.47 % decrease in Furan, 2-pentyl-. …”
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Comparative analysis of physicochemical properties, ginsenosides content and α-amylase inhibitory effects in white ginseng and red ginseng by Huairui Wang, Yao Cheng, Xue Zhang, Yingping Wang, Hui Zhao

“…Quantitative analysis of multi-components by a single-marker (QAMS) method and anti-α-amylase activity test were used to assess variations of chemical ingredients and pharmacological activity between white and red ginseng. Finally, molecular docking studies were carried out to screen out the most effective compound against α-amylase. …”
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Label-free (fluorescence-free) sensing of a single DNA molecule on DNA origami using a plasmon-enhanced WGM sensor by Ghamari Shahin, Chiarelli Germán, Kołątaj Karol, Subramanian Sivaraman, Acuna Guillermo P., Vollmer Frank

“…By leveraging the strong electromagnetic fields generated within the nanogap of the plasmonic dimer, this platform enables the detection of transient hybridization events between DNA docking strands and freely diffusing complementary sequences. …”
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