Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity by Rosalvo Ferreira de Oliveira Neto, Sérgio Ruschi Bergamachi Silva, Cintia Emi Yanaguibashi Leal, Edilson Beserra de Alencar Filho

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Effects of Alkyl Spacer Length in Carbazole‐Based Self‐Assembled Monolayer Materials on Molecular Conformation and Organic Solar Cell Performance by Qiaonan Chen, Kangbo Sun, Leandro R. Franco, Jingnan Wu, Lars Öhrström, Xianjie Liu, Maureen Gumbo, Mailde S. Ozório, C. Moyses Araujo, Guangye Zhang, André Johansson, Ellen Moons, Mats Fahlman, Donghong Yu, Yufei Wang, Ergang Wang

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Nuclear factor Erythroid 2-related factor (Nrf2): A potential therapeutic target for oral cancer - Molecular insights by Kaviyarasi Renu, Vishnu Priya Veeraraghavan, Abilash Valsala Gopalakrishnan

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Exploring the Molecular Composition of Dissolved Organic Matter and Its Connection to Microbial Communities in Industrial-Scale Anaerobic Digestion of Chicken Manure by Juan Hu, Yurui Zeng, Aibin Hu, Xiaofeng Wang

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Molecular characterization of chicken DA systems reveals that the avian personality gene, DRD4, is expressed in the mitral cells of the olfactory bulb by Toshiyuki Fujita, Naoya Aoki, Chihiro Mori, Koichi J. Homma, Shinji Yamaguchi

“…In birds, the DA system is anatomically and molecularly similar to that in mammals; however, the function of DRD4 remains largely unknown. …”
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Molecularly Distinct NLRP3 Inducers Mediate Diverse Ratios of Interleukin-1β and Interleukin-18 from Human Monocytes by Kristine Midtbö, Daniel Eklund, Eva Särndahl, Alexander Persson

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The Following are Abstracts from the Second International Conference of the European Society for Molecular Imaging in Naples, Italy June 14-15, 2007

“…Molecular Imaging…”
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In Silico, Molecular Docking and In Vitro angiotensin-converting enzyme-inhibitory activity of PGYALQR peptide derived from fish waste hydrolysate by Phakeenuya Vanarat, Wonganu Benjamaporn

“…This study aims to predict the conformation and orientation of the PGYALQR peptide into the binding site of ACE. Molecular docking analysis using AutoDock Vina was performed to elucidate the mechanisms underlying the ACE-inhibitory activity of the PGYALQR peptide. …”
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Synthesis, Molecular Docking Studies, and Antifungal Activity Evaluation of New Benzimidazole-Triazoles as Potential Lanosterol 14α-Demethylase Inhibitors by Nafiz Öncü Can, Ulviye Acar Çevik, Begüm Nurpelin Sağlık, Serkan Levent, Büşra Korkut, Yusuf Özkay, Zafer Asım Kaplancıklı, Ali Savaş Koparal

“…Both compounds caused a significant decrease in the ergosterol level. The molecular docking studies were performed to investigate the interaction modes between the compounds and active site of lanosterol 14-α-demethylase (CYP51), which is as a target enzyme for anticandidal azoles. …”
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Molecular Cytogenetic Characterization of a Non-Robertsonian Dicentric Chromosome 14;19 Identified in a Girl with Short Stature and Amenorrhea by Usha R. Dutta, Vijaya Kumar Pidugu, Ashwin Dalal

“…Initially the cytogenetic analysis showed the presence of a mosaic non-Robertsonian dicentric chromosome involving chromosomes 14 and 19. Subsequent molecular cytogenetic analysis by fluorescence in situ hybridization (FISH) using whole chromosome paints, centromeric probes, as well as gene specific probes confirmed the dicentric nature of the derivative chromosome and indicated that the rearrangement involved the short arms of both of these chromosomes. …”
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Thermal behavior of silica aerogel-paraffin nanocomposites in a nanochannel under varying magnetic fields: A molecular dynamics study by Yi Ru, Ali B.M. Ali, Shahram Babadoust, Rasha Abed Hussein, Mohammed Al-Bahrani, Barno Abdullaeva, Soheil Salahshour, S. Mohammad Sajadi, Sh Esmaeili

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To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations by Holli-Joi Sullivan, Xiaoyan Wang, Shaina Nogle, Siyan Liao, Chun Wu

“…In this study, we docked chiglitazar into three experimentally resolved crystal structures of hPPAR subtypes, PPARα, PPARβ/δ, and PPARγ, followed by 3 μs molecular dynamics simulations for each system. Our MM-GBSA binding energy calculation revealed that chiglitazar most favorably bound to hPPARγ (-144.6 kcal/mol), followed by hPPARα (-138.0 kcal/mol) and hPPARβ (-135.9 kcal/mol), and the order is consistent with the experimental data. …”
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Diversity of high-molecular-weight glutenin subunits and evaluation of genetic similarities in spring bread wheats from different breeding centers by M. U. Utebayev, N. A. Bome, E. C. Zemtsova, O. O. Kradetskaya, I. V. Chilimova

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Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies by Daoud Safa, Alabed Shada J., Dahabiyeh Lina A.

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Predicting the polyspecificity of aminoacyl-tRNA synthetase for non-canonical amino acids using molecular dynamics simulation and MM/PBSA. by Dongheon Lee, Jong-Il Choi

“…We constructed a mutant aaRS structure specific for AzF through homology modelling and conducted docking studies with tyrosine and five ncAAs, followed by molecular dynamics simulations. The binding affinity was calculated using the molecular mechanics/Poisson-Boltzmann surface area, focusing on nonpolar solvation terms. …”
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Fluorescence molecular imaging-guided photodynamic therapy for early breast cancer in the prone position: Feasibility evaluation with Monte Carlo simulations by Yugo Minegishi, Yasutomo Nomura

Subjects: “…Fluorescence molecular imaging…”
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Uncovering molecular mechanisms of soybean response to 12C6+ heavy ion irradiation through integrated transcriptomic and metabolomic profiling by Honglei Ren, Bixian Zhang, Chunlei Zhang, Xiulin Liu, Xueyang Wang, Fengyi Zhang, Kezhen Zhao, Rongqiang Yuan, Ahmed M. Abdelghany, Sobhi F. Lamlom

“…However, the precise molecular mechanisms underlying the effects of radiation on soybeans remain unclear. …”
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Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis by Huan Yang, Umberto Raucci, Siddharth Iyer, Galib Hasan, Thomas Golin Almeida, Shawon Barua, Anni Savolainen, Juha Kangasluoma, Matti Rissanen, Hanna Vehkamäki, Theo Kurtén

“…Here, we explore the oxidation of α-pinene, a critical atmospheric biogenic VOC, using a novel reaction discovery approach based on molecular dynamics and state-of-the-art enhanced sampling techniques. …”
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Utility of Integrated Analysis of Pharmacogenomics and Pharmacometabolomics in Early Phase Clinical Trial: A Case Study of a New Molecular Entity by Jaeseong Oh, Sojeong Yi, Namyi Gu, Dongseong Shin, Kyung-Sang Yu, Seo Hyun Yoon, Joo-Youn Cho, In-Jin Jang

“…During conducting a first-in-human trial for a new molecular entity, we were able to determine the mechanism of dichotomized variability in plasma drug concentrations, which appeared closely related to adverse drug reactions (ADRs) through integrated omics analysis. …”
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Clinical and molecular outcomes from the 5-Year natural history study of SSADH Deficiency, a model metabolic neurodevelopmental disorder by Itay Tokatly Latzer, Jean-Baptiste Roullet, Wardiya Afshar-Saber, Henry H. C. Lee, Mariarita Bertoldi, Gabrielle E. McGinty, Melissa L. DiBacco, Erland Arning, Melissa Tsuboyama, Alexander Rotenberg, Thomas Opladen, Kathrin Jeltsch, Àngels García-Cazorla, Natalia Juliá-Palacios, K. Michael Gibson, Mustafa Sahin, Phillip L. Pearl

“…This was parallel to laboratory molecular investigations of in vitro GABAergic neurons derived from induced human pluripotent stem cells (hiPSCs) of SSADHD subjects and biochemical analyses performed on a versatile murine model that uses an inducible and reversible rescue strategy allowing on-demand and cell-specific gene therapy. …”
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