Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric Pocket by Weihao Luo, Runduo Liu, Xinlin Cai, Qian Zhou, Chen Zhang

“…In the present study, an integrated virtual screening procedure consisting of pharmacophore modeling screening, molecular docking, molecular dynamics simulations, and binding free energy calculations was applied to the discovery of novel PDE5 inhibitors targeting the allosteric pocket. …”
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USE OF HEPATOPROTECTORS IN PATIENTS WITH OVARIAN CANCER by S. V. Tumanyan, N. D. Ushakova, D. V. Yartseva

“…The bio chemical parameters of intoxication, such as middleweight molecules, the total, effective concentration and binding capacity of albumin, integral hematological indices of intoxication, and C-reactive protein, were studied in the perioperative period. …”
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Application of Predictive Modeling and Molecular Simulations to Elucidate the Mechanisms Underlying the Antimicrobial Activity of Sage (<i>Salvia officinalis</i> L.) Components in... by Dajana Vukić, Biljana Lončar, Lato Pezo, Vladimir Vukić

“…The highest weighted predicted binding energy was observed for thymol against the KdpD histidine kinase from <i>Staphylococcus aureus</i>, with a value of −33.93 kcal/mol. …”
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CNS resident macrophages exhibit region-specific states and immunogenic responses during Rbpj-deficient brain arteriovenous malformation by Sera Nakisli, Kayleigh Fanelli, Julia LaComb, Lily J. Arnold, Corinne M. Nielsen

“…Neurovascular diseases elicit state changes, by promoting increased vascular permeability among microvessels and thus altering blood–brain barrier integrity. Here, we used a mouse model of brain arteriovenous malformation (bAVM)—mediated by endothelial loss of Recombination signal binding protein for immunoglobulin kappa J region (Rbpj)—to investigate changes to brain resident macrophage states during neurovascular disease pathogenesis. …”
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Unraveling regulatory programs for NF-kappaB, p53 and microRNAs in head and neck squamous cell carcinoma. by Bin Yan, Huai Li, Xinping Yang, Jiaofang Shao, Minyoung Jang, Daogang Guan, Daogang Guan, Sige Zou, Carter Van Waes, Zhong Chen, Ming Zhan

“…This approach is based on matrix decomposition modeling under the joint constraints of sparseness and regulator-target connectivity, and able to integrate gene expression profiling and binding data of regulators. …”
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Genetic variation and antioxidant response gene expression in the bronchial airway epithelium of smokers at risk for lung cancer. by Xuting Wang, Brian N Chorley, Gary S Pittman, Steven R Kleeberger, John Brothers, Gang Liu, Avrum Spira, Douglas A Bell

“…This work demonstrates an analysis approach that integrates bioinformatics pathway and transcription factor binding site analysis with genotype, gene expression and disease status to identify SNPs that may be associated with individual differences in gene expression and/or cancer status in smokers. …”
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Computational Prediction of Ginsenosides Targeting ADGRG3/GPR97 in Cancer and Immune Pathways: A Multi-Faceted In Silico Approach by Jing Lu

“…Thus, this study employed an integrative in silico computational strategy to investigate ginsenosides as possible targets of ADGRG3. …”
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A developmental neurotoxicity adverse outcome pathway (DNT‐AOP) with voltage gate sodium channel (VGSC) inhibition as a molecular initiating event (MiE) by European Food Safety Authority (EFSA), Kevin M. Crofton, Martin Paparella, Anna Price, Iris Mangas, Laura Martino, Andrea Terron, Antonio Hernández‐Jerez

“…The methodology used here consisted of an initial assessment of a single chemical hazard using the Integrated Approach to Testing and Assessment (IATA) framework. …”
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A functional portrait of Med7 and the mediator complex in Candida albicans. by Faiza Tebbji, Yaolin Chen, Julien Richard Albert, Kearney T W Gunsalus, Carol A Kumamoto, André Nantel, Adnane Sellam, Malcolm Whiteway

“…Mediator is a multi-subunit protein complex that regulates gene expression in eukaryotes by integrating physiological and developmental signals and transmitting them to the general RNA polymerase II machinery. …”
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Chromatin accessibility landscape of pediatric T‐lymphoblastic leukemia and human T‐cell precursors by Büşra Erarslan‐Uysal, Joachim B Kunz, Tobias Rausch, Paulina Richter‐Pechańska, Ianthe AEM van Belzen, Viktoras Frismantas, Beat Bornhauser, Diana Ordoñez‐Rueada, Malte Paulsen, Vladimir Benes, Martin Stanulla, Martin Schrappe, Gunnar Cario, Gabriele Escherich, Kseniya Bakharevich, Renate Kirschner‐Schwabe, Cornelia Eckert, Tsvetomir Loukanov, Matthias Gorenflo, Sebastian M Waszak, Jean‐Pierre Bourquin, Martina U Muckenthaler, Jan O Korbel, Andreas E Kulozik

“…Deconvolution using signature regions revealed that T‐ALLs, including those with mature immunophenotypes, resemble the most immature populations, which was confirmed by TF‐binding motif profiles. We integrated ATAC‐Seq and RNA‐Seq and found DAB1, a gene not related to leukemia previously, to be overexpressed, abnormally spliced and hyper‐accessible in T‐ALLs. …”
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Evolution of Thread Lifting: Advancing Toward Bioactive Polymers and Sustained Hyaluronic Acid Delivery by Pavel Burko, Ilias Miltiadis

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Adaptive potential of cardiovascular system and its relationship with sex hormones and dopamine levels in women of Arkhangelsk Oblast and Yamalo-Nenets Autonomous Okrug by A. E. Elfimova, E. V. Tipisova, I. N. Molodovskaya, V. A. Alikina

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Nuclear Condensates of WW Domain‐Containing Adaptor With Coiled‐Coil Regulate Mitophagy via Alternative Splicing by Jiahe Wang, Yi Fan, Guowen Luo, Liang Xiong, Lijie Wang, Zhuoxuan Wu, Jiayi Wang, Zhengying Peng, Clifford J Rosen, Kefeng Lu, Junjun Jing, Quan Yuan, Zhenwei Zhang, Chenchen Zhou

“…WAC acts as a scaffold protein and facilitates the integration of RNA‐binding motif 12 (RBM12) into nuclear speckles, where RBM12 potentially interacts with the spliceosomal U5 small nuclear ribonucleoprotein (snRNP). …”
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Mitochondrial FIS1 As a Novel Drug Target for the Treatment of Erectile Dysfunction: A Multi-Omic and Epigenomic Association Study by Tianle Zhu, Pan Gao, Yukuai Ma, Peng Yang, Zhi Cao, Jingjing Gao, Junhua Du, Hui Jiang, Xiansheng Zhang

“…Results: Through the integration of multi-omics results, we identified an inverse relationship between the expression of the mitochondrial-related gene FIS1 and the risk of ED (odds ratio [OR]: 0.89, 95% confidence interval [CI]: 0.81–0.97, p-value of summary-data-based Mendelian randomization analysis [PSMR]=1.01×10-2). …”

An atomistical elucidation of the 6FDA-durene-based mixed matrix membrane and ionic liquid mixed matrix membrane for CO2/CH4 separation by Jia Cheng Loh, Serene Sow Mun Lock, Bobby Kwong Yii Lee, Mehtab Ali Darban, Dun-Yen Kang, Mohd Hafiz Dzarfan Othman, Zhen Hong Ban

“…ILs strengthened membrane adhesion, further reducing FFV (14.3 %–21.2 %) and d-spacing (11.1 %–16.8 %). Binding energy analysis confirmed strong integration of silica and ILs ([EMIM][Tf₂N], [BMIM][Tf₂N], [BMIM][PF₆]) with 6FDA-durene membranes by two to three-folds. …”
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Doping Characteristics and Band Engineering of InSe for Advanced Photodetectors: A DFT Study by Wenkai Zhang, Yafei Ning, Hu Li, Chaoqian Xu, Yong Wang, Yuhan Xia

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Biochemical and Structural Characterization of Glyoxylate Reductase/Hydroxypyruvate Reductase from <i>Bacillus subtilis</i> by Thang Quyet Nguyen, Thai Huu Duong, Jin Kuk Yang, Wonchull Kang

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Fluorescent optotracers for bacterial and biofilm detection and diagnostics by Agneta Richter-Dahlfors, Elina Kärkkäinen, Ferdinand X. Choong

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Synthesis, In Vitro Anti-Inflammatory Activity, Molecular Docking, Molecular Dynamics and DFT Calculations of Thiazoline-2-Thione Derivatives by Bahaz Farial, Bourougaa Lotfi, Belghit Takoua, Hadjar Sameh, Cheraiet Zinelaabidine, Jestin Mandumpal, Mohamed A. O. Abdelfattah, Fattouche Maroua, Gouasmia Abdelkrim

“…Molecular docking studies with the BSA active site revealed that <b>4d</b> and <b>3c</b> had the highest binding affinities, with binding energies (∆G) of −5.274 and −4.731 kcal.mol⁻¹, respectively. …”
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Cloning and Functional Analysis of Skin Host Defense Peptides from Yakushima Tago’s Brown Frog (<i>Rana tagoi yakushimensis</i>) and Development of Serum Endotoxin Detection System... by Taichi Aono, Saki Tamura, Yua Suzuki, Taichi Imanara, Ryosei Niwa, Yoshie Yamane, Tetsuya Kobayashi, Sakae Kikuyama, Itaru Hasunuma, Shawichi Iwamuro

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