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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Interaction Effects of Tannic Acid and Gluten on Bread-Making and Its Starch Digestion by Seonghyeon Nam, Oguz K. Ozturk, Jongbin Lim

“…The interaction was systematically investigated by analyzing binding affinity, binding mode, and matrix structure of the TA–gluten complex using fluorescence quenching, molecular docking, and confocal laser scanning microscopy. TA strongly interacted with gluten via non-covalent interactions, mainly hydrogen bonds, and formed the major hydrogen bonds with six different glutamines (Q32, Q108, Q313, Q317, Q317, and Q349), which play a critical role in gluten network construction among amino acid residues of gluten. …”
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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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Discovering natural products as potential inhibitors of SARS-CoV-2 spike proteins by Muhammad Alqaaf, Ahmad Kamal Nasution, Mohammad Bozlul Karim, Mahfujul Islam Rumman, Muhammad Hendrick Sedayu, Retno Supriyanti, Naoaki Ono, Md. Altaf-Ul-Amin, Shigehiko Kanaya

“…We subsequently identified 33,722 binding molecules (BMs) by matching them with the sequences of 204 S-glycoproteins and compared them with 52,107 secondary metabolites (SMs) from the KNApSAcK database to identify potential inhibitors. We conducted docking and drug-likeness property analyses to identify several SMs with potential as drug candidates based on binding energy (BE), no Lipinski’s rule violation (LV), psychochemical properties within the pink area of the bioavailability radar, and a bioavailability score (BAS) not less than 0.55. …”
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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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A novel p.127Val>Ile single nucleotide polymorphism in the gene and its relation to litter size in Thin-tailed Indonesian ewes by Mutasem Abuzahra, Mohammed Baqur S. Al-Shuhaib, Dwi Wijayanti, Mustofa Helmi Effendi, Imam Mustofa, Ikechukwu Benjamin Moses

“…The deleterious impact of p.Val127Ile SNP was predicted by various in silico tools that predicted a highly damaging effect of p.Val127Ile SNP on the structure, function, and stability of MTNR1A. Docking reactions showed a critical involvement of this locus with the binding with melatonin. …”
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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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Evolution of SARS-CoV-2 spike trimers towards optimized heparan sulfate cross-linking and inter-chain mobility by Jurij Froese, Marco Mandalari, Monica Civera, Stefano Elli, Isabel Pagani, Elisa Vicenzi, Itzel Garcia-Monge, Daniele Di Iorio, Saskia Frank, Antonella Bisio, Dominik Lenhart, Rudolf Gruber, Edwin A. Yates, Ralf P. Richter, Marco Guerrini, Seraphine V. Wegner, Kay Grobe

“…Abstract The heparan sulfate (HS)-rich extracellular matrix (ECM) serves as an initial interaction site for the homotrimeric spike (S) protein of SARS-CoV-2 to facilitate subsequent docking to angiotensin-converting enzyme 2 (ACE2) receptors and cellular infection. …”
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Minimal presynaptic protein machinery governing diverse kinetics of calcium-evoked neurotransmitter release by Dipayan Bose, Manindra Bera, Christopher A. Norman, Yulia Timofeeva, Kirill E. Volynski, Shyam S. Krishnakumar

“…We find that Synaptotagmin-1, Synaptotagmin-7, and Complexin synergistically restrain SNARE complex assembly, thus preserving vesicles in a stably docked state at rest. Upon calcium activation, Synaptotagmin-1 induces rapid vesicle fusion, while Synaptotagmin-7 mediates delayed fusion. …”
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Innovative CDR grafting and computational methods for PD-1 specific nanobody design by Jagadeeswara Reddy Devasani, Girijasankar Guntuku, Nalini Panatula, Murali Krishna Kumar Muthyala, Mary Sulakshana Palla, Teruna J. Siahaan

“…The three-dimensional structure of the nanobody was predicted using AlphaFold2, and molecular docking simulations via ClusPro were conducted to evaluate binding interactions with PD-1. …”
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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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