Transvaginal NOTES hysterectomy with the Chinese robotic single port platform - Report of two cases by Chunhua Zhang, Qing Li, Fang Fang, Shanchuang Wei, Qian Lu, Xiaoming Guan

“…Procedures were initiated with traditional TVH and seamlessly transitioned to the robotic platform when necessary to complete the entire process. The robotic docking process was executed smoothly. Two elbowed instruments, a bipolar grasper, a pair of monopolar scissors, and a facing-upward camera were used. …”
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Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil by Renilson Castro de Barros, Renato Araújo da Costa, Nesrine Guenane, Boulanouar Bakchiche, Farouk Benaceur, Omer Elkiran, Suelem Daniella Pinho Farias, Vanessa Regina Silva Mota, Maria Fani Dolabela

“…The molecular target was established, and it seems that all three bound to the nuclear factor NF-kappa-B. Based on the docking and molecular dynamics results, these molecules have potential as anti-inflammatory and antitumor therapies, with further in vitro and in vivo studies needed to evaluate their activity and toxicity.…”
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<i>In Silico</i> Investigation of γ-Sitosterol Isolated from the Ethanol Extract of <i>Artocarpus camansi</i> Leaves as a Sunscreen Agent by Rosnani Nasution, Rafna Azura, Muhammad Bahi, Nur Balqis Maulydia, Reza Akbar Bastian, Michelia Mutiara Hilda, Marianne Marianne

“…The pure compound is thought to be γ-sitosterol by analysis of its molecular weight similarity and positive ion fragment m/z with a melting point of 147 °C. From the molecular docking, it is known that γ-sitosterol has the highest binding affinity value of −7.4 and −8.2 kcal/mol to human neutrophile collagenase (PDB ID: 1BZS) and fibroblast collagenase-1 (PDB ID: 966C), respectively. …”
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A Novel Sesterterpenoid, Petrosaspongin and γ-Lactone Sesterterpenoids with Leishmanicidal Activity from Okinawan Marine Invertebrates by Takahiro Jomori, Nanami Higa, Shogo Hokama, Trianda Ayuning Tyas, Natsuki Matsuura, Yudai Ueda, Ryo Kimura, Sei Arizono, Nicole Joy de Voogd, Yasuhiro Hayashi, Mina Yasumoto-Hirose, Junichi Tanaka, Kanami Mori-Yasumoto

“…The structure–activity relationship and molecular docking simulation suggest that γ-lactone is a key functional group for leishmanicidal activity. …”
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Engineering hydrophobicity and manufacturability for optimized biparatopic antibody–drug conjugates targeting c-MET by Andreas Evers, Simon Krah, Deniz Demir, Ramona Gaa, Desislava Elter, Christian Schroeter, Stefan Zielonka, Nicolas Rasche, Julia Dotterweich, Christine Knuehl, Achim Doerner

“…In the work presented here, molecular docking suggested a suitable paratope combination targeting c-MET, but hydrophobic patches in essential binding regions of one moiety necessitated engineering. …”
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Synthesis, Biological Activity, and Molecular Modeling Studies of Pyrazole and Triazole Derivatives as Selective COX-2 Inhibitors by Mohyeddin Assali, Murad Abualhasan, Hadeel Sawaftah, Mohammed Hawash, Ahmed Mousa

“…In the diaryltriazole derivatives, compound 15a showed the best inhibitory activity in comparison to all synthesized compounds including the reference celecoxib with IC50 = 0.002 μM and SI = 162.5 as it could better fit the extra hydrophobic pocket which is present in the COX-2 enzyme. Moreover, the docking study supports the obtained SAR data and binding similarities and differences on both isozymes.…”
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Anti-Inflammatory therapeutic potential of Bungur (Lagerstroemia speciosa L.) leaves ethanolic extract against LPS-activated macrophage through TLR4/MD2 signaling: A computational... by Rosyadah Nuraini, Dwijayanti Dinia Rizqi, Annisa Yuslinda, Kamila Fairuz Sarah, Widyananda Muhammad Hermawan, Ulfa Siti Mariyah, Widodo Nashi

“…Identified compounds were screened in silico for drug-likeness, bioactivity, and membrane permeability. Molecular docking and molecular dynamics simulations were conducted to evaluate the interaction and stability of selected compounds with TLR4/MD2 complex. …”
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Enhancement of Antioxidant Activity, Stability, and Structure of Heme-Peptides by L-Lysine by Yinghui Zhang, Wei Cui, Hui Zhou, Lifang Zou, Zhaoming Wang, Kezhou Cai, Baocai Xu

“…Fourier-transform infrared spectroscopy and fluorescence spectroscopy analysis showed that Lys enhanced the conformational stability of the heme-peptides. Molecular docking further suggested that hydrogen bonding was the main driver of the connections between Lys and the heme-peptides. …”
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Systematic Study of Steroid Drugs’ Ability to Cross Biomembranes—The Possible Environmental Impact and Health Risks Associated with Exposure During Pregnancy by Anna W. Sobańska, Aleksandra Orlikowska, Karolina Famulska, Lovro Bošnjak, Domagoj Bosiljevac, Aleksandra Rasztawicka, Andrzej M. Sobański

“…The same drugs were studied by Molecular Docking in the context of their ability to interact with two enzymes—glutathione S-transferase (GST) and human N-acetyltransferase 2 (NAT2), which are involved in the placenta’s protective system against harmful xenobiotics. …”
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Microalga <i>Nannochloropsis gaditana</i> as a Sustainable Source of Bioactive Peptides: A Proteomic and In Silico Approach by Samuel Paterson, Laura Alonso-Pintre, Esperanza Morato-López, Sandra González de la Fuente, Pilar Gómez-Cortés, Blanca Hernández-Ledesma

“…Seven of twenty-seven peptides showed ≥20% intestinal absorption, suggesting potential systemic effects, while the rest could act at local level. Molecular docking demonstrated strong affinities with key enzymes such as MPO, ACE, and DPPIV. …”
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Potential Piperolactam A Isolated From Piper betle as Natural Inhibitors of Brucella Species Aminoacyl‐tRNA Synthetase for Livestock Infections: In Silico Approach by Diding Latipudin, Sefren Geiner Tumilaar, Yoga Ramdani, Dudi Dudi, Dikdik Kurnia

“…The purpose of this study was to isolate piperolactam A compounds from the methanol extract of Piper betle leaves that have potential as antibacterials to inhibit the growth of Brucella sp. causing brucellosis in livestock and to analyse the mechanism of inhibitory activity of piperolactam A compounds against the aaRS enzyme through a molecular docking approach in silico. Piperolactam A was isolated from P. betle by column chromatography and characterized by UV, IR, 1D and 2D NMRs and MS, then tested for their inhibition mechanism against the enzymes threonyl‐tRNA synthetase, leucyl‐tRNA synthetase (LeuRS) and methionyl‐tRNA synthetase in silico. …”
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Impacts of hexafluoropropylene oxide tetrameric acid (HFPO-TeA) on neurodevelopment and GABAergic signaling in zebrafish larvae by Linlin Wu, Jian Wang, Heyong Ye, Yiyang Yao, Miaoyang Hu, Jie Cheng, Lingcan Kong, Wenwei Liu, Feng Ge

“…Moreover, the molecular docking analysis indicated that GABAA receptors might be the potential targets of HFPO-TeA. …”
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FingerDTA: A Fingerprint-Embedding Framework for Drug-Target Binding Affinity Prediction by Xuekai Zhu, Juan Liu, Jian Zhang, Zhihui Yang, Feng Yang, Xiaolei Zhang

“…In the case study of screening potential drugs for the spike protein of the coronavirus disease 2019 (COVID-19), 7 of the top 10 drugs have been confirmed potential by literature. Ultimately, the docking experiment demonstrates that FingerDTA can find novel drug candidates for targets. …”
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Exploring the noncovalent interaction between β-lactoglobulin and flavonoids under nonthermal process: Characterization, physicochemical properties, and potential for lycopene deli... by Gongshuai Song, Fang Li, Ziming Xu, Nengliang Jiang, Danli Wang, Tinglan Yuan, Ling Li, Jinyan Gong

“…The main driving force between β-LG and flavonoids was hydrophobic interaction. The docking result showed that the preferred binding site for these flavonoids was on the outer surface of β-LG. …”
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Modulatory effects of cinnamomi cortex and its components epicatechin and linalool on skin circadian rhythms by Ji-Young Kim, Juyeon Lee, Soo-Hyeon Lee, Eui-Man Jung, Kyung-Ha Lee

“…Gene expression analysis revealed that CC extract, EC, and LO altered the mRNA and protein levels of clock genes in a time-dependent manner. During molecular docking simulations, both EC and LO exhibited strong binding affinities for RORA, a key nuclear receptor involved in circadian regulation. …”
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Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data by Ísak Valsson, Matthew T. Warren, Charlotte M. Deane, Aniket Magarkar, Garrett M. Morris, Philip C. Biggin

“…Moreover, we demonstrate how leveraging augmented data (generated using template-based modelling or molecular docking) can significantly improve binding affinity prediction correlation and ranking on the FEP benchmark (weighted mean PCC and Kendall’s τ increases from 0.41 and 0.26 to 0.59 and 0.42). …”
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In silico study about β-amyloid’s role in Alzheimer’s disease and glaucoma and prediction of its interactions with glaucoma related proteins by Nancy Maurya

“…The computational tool called Hex 8.0.0 has been used in this work. Results: The docking score for β-amyloid and myocilin was found to be –724.1 kJ mol–1 while that for β-amyloid and wild-type optineurin pair was found to be –296.9 kJ mol–1 and that for β-amyloid and mutated optineurin was –607.1 kJ mol–1. …”
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Rab7 Investigation Insights into the Existence of White Spot Syndrome Virus in Crustaceans: An In Silico Approach by Mehedi Mahmudul Hasan, M. Nazmul Hoque, Md Robiul Hasan, Mohammad Asaduzzaman, Farha Matin Juliana

“…Homology modeling of Rab7 proteins from different organisms was done using SWISS-MODEL and validated further by developing Ramachandran plots. Protein-protein docking showed that active residues were there in the binding interfaces of Rab7 from organisms of seven different phyla and VP28 of WSSV. …”
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Vision-Based Object Recognition and Precise Localization for Space Body Control by Zeyu Shangguan, Lingyu Wang, Jianquan Zhang, Wenbo Dong

“…The space motion control is an important issue on space robot, rendezvous and docking, small satellite formation, and some on-orbit services. …”
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Elucidating the potential of EGFR mutated NSCLC and identifying its multitargeted inhibitors by Anakha D. Rajeeve, Ramasamy Yamuna, P. K. Krishnan Namboori

“…Since curcumin and CB[2]UN support various medicinal applications in drug delivery and design, we investigated the effect of curcumin and CB[2]UN-based drugs in controlling EGFR-mutant NSCLC through a dodecagonal computational approach. Molecular docking studies revealed that the ligands curcumin (-6.9 kcal/mol) and CB[2]UN (-8.1 kcal/mol) bound more strongly to the EGFR-mutant NSCLC proteins with 2ITX and 2ITV, respectively. …”
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