Search Results - "molecular dynamics"

Calculation of therapeutic antibody viscosity with coarse-grained models, hydrodynamic calculations and machine learning-based parameters by Pin-Kuang Lai, James W. Swan, Bernhardt L. Trout

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Supramolecular Complexes of Plant Neurotoxin Veratridine with Cyclodextrins and Their Antidote-like Effect on Neuro-2a Cell Viability by Laura A. Uribe, Sandra Leonardo, Thorbjørn Terndrup Nielsen, Casper Steinmann, Mònica Campàs, Alex Fragoso

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Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase by Muhammad Usman Mirza, Matheus Froeyen

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Identifying FAAH Inhibitors as New Therapeutic Options for the Treatment of Chronic Pain through Drug Repurposing by Anca Zanfirescu, Georgiana Nitulescu, Dragos Paul Mihai, George Mihai Nitulescu

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Prenatal case report of Barth syndrome caused by novel TAFAZZIN mutation: Clinical characteristics of fetal dilated cardiomyopathy with ascites by Xuliang Zhao, Xu Li, Weiwei Sun, Jian-an Jia, Min Yu, Ruixia Tian

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Intranasal delivery of paeoniflorin nanocrystals for brain targeting by Chaoyin Wu, Benyue Li, Yi Zhang, Tingting Chen, Chuangrong Chen, Wei Jiang, Qi Wang, Tongkai Chen

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Fisetin Inhibits Osteogenic Differentiation of Mesenchymal Stem Cells via the Inhibition of YAP by Chanchao Lorthongpanich, Thanapon Charoenwongpaiboon, Prapasri Supakun, Methus Klaewkla, Pakpoom Kheolamai, Surapol Issaragrisil

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Identification of novel PD-1/PD-L1 small molecule inhibitors: virtual screening, synthesis and in vitro characterisation by Tingting Wu, Hu Cheng, Lijie Sima, Zhongyuan Wang, Weiwei Ouyang, Jianta Wang, Yunlei Hou, Dongsheng Zhao, Weike Liao, Chujiao Hu

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Discovery of novel and highly potent dual-targeting PKMYT1/HDAC2 inhibitors for hepatocellular carcinoma through structure-based virtual screening and biological evaluation by Yang Yang, Yuting Wang, Jing Chen, Miao-Miao Niu, Yongbin Wang, Xing Jin

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Discovery of A class GPCR ligands for probing signal transduction pathways by Simone eBrogi, Canan G. Nebigil-Desaubry, Andrea eTafi, Laurent G. Désaubry

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Ranking mAb-excipient interactions in biologics formulations by NMR spectroscopy and computational approaches by Chunting Zhang, Steven T. Gossert, Jonathan Williams, Michael Little, Marilia Barros, Barton Dear, Bradley Falk, Ankit D. Kanthe, Robert Garmise, Luciano Mueller, Andrew Ilott, Anuji Abraham

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Clindamycin Derivatives: Unveiling New Prospects as Potential Antitumor Agents by Yiduo Jia, Yinmeng Zhang, Hong Zhu

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Unveiling neuroprotective mechanisms of diosgenin and pterostilbene in diabetes-associated Alzheimer's disease through multi-target molecular docking approach by Syeda Jabeen Fatima, Devarakonda Krishna Prasad

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A Model for Allosteric Communication in Drug Transport by the AcrAB-TolC Tripartite Efflux Pump by Anya Webber, Malitha Ratnaweera, Andrzej Harris, Ben F. Luisi, Véronique Yvette Ntsogo Enguéné

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Computational Assessment of Cannflavin A as a TAK1 Inhibitor: Implication as a Potential Therapeutic Target for Anti-Inflammation by Sarunya Chuanphongpanich, Satapat Racha, Banthita Saengsitthisak, Pichai Pirakitikulr, Kannika Racha

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Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition by Houssem Boulebd, Miguel Carmena-Bargueño, Horacio Pérez-Sánchez

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Molecular surface descriptors to predict antibody developability: sensitivity to parameters, structure models, and conformational sampling by Eliott Park, Saeed Izadi

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Dual-targeting cyclic peptides of receptor-binding domain (RBD) and main protease (Mpro) as potential drug leads for the treatment of SARS-CoV-2 infection by Zhen Xu, Yunting Zou, Xi Gao, Miao-Miao Niu, Jindong Li, Lu Xue, Su Jiang

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Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates from <i>Pteris cretica</i> L. by Farooq Saleem, Rashad Mehmood, Saima Mehar, Muhammad Tahir Javed Khan, Zaheer-, Muhammad Ashraf, Muhammad Sajjad Ali, Iskandar Abdullah, Matheus Froeyen, Muhammad Usman Mirza, Sarfraz Ahmad

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In Vitro, In Vivo and In Silico Characterization of a Novel Kappa-Opioid Receptor Antagonist by Kristina Puls, Aina-Leonor, Szymon Pach, Birgit Pinter, Filippo Erli, Gerhard Wolber, Mariana Spetea

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