Ohcanbohtosat - "molecular dynamics"

Temperature Dependence of the Complexation Mechanism of Celecoxib and Hydroxyl-β-cyclodextrin in Aqueous Solution Dahkki Po-Chiang Chiang, Yue Shi, Yong Cui

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Molecular Modeling of Protein Corona Formation and Its Interactions with Nanoparticles and Cell Membranes for Nanomedicine Applications Dahkki Hwankyu Lee

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1-Piperidine Propionic Acid as an Allosteric Inhibitor of Protease Activated Receptor-2 Dahkki Monica Chinellato, Matteo Gasparotto, Santina Quarta, Mariagrazia Ruvoletto, Alessandra Biasiolo, Francesco Filippini, Luca Spiezia, Laura Cendron, Patrizia Pontisso

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An Efficient, Short Stimulus PANC-1 Cancer Cell Ablation and Electrothermal Therapy Driven by Hydrophobic Interactions Dahkki Maria P. Meivita, Denise Lee, J Shamita Naikar, Shao-Xiang Go, Wey Chyi Teoh, Yaw Sing Tan, Natasa Bajalovic, Desmond K. Loke

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Novel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies Dahkki Mohamed Mokhtar Mohamed Abdelahi, Youness El Bakri, Chin-Hung Lai, Karthikeyan Subramani, El Hassane Anouar, Sajjad Ahmad, Mohammed Benchidmi, Joel T. Mague, Jelena Popović-Djordjević, Souraya Goumri-Said

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In Silico Discovery of Plant-Origin Natural Product Inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL) Dahkki Georgia Melagraki, Evangelos Ntougkos, Dimitra Papadopoulou, Dimitra Papadopoulou, Vagelis Rinotas, Vagelis Rinotas, Georgios Leonis, Eleni Douni, Eleni Douni, Antreas Afantitis, Antreas Afantitis, George Kollias, George Kollias

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Discovery of sulfonamide-tethered isatin derivatives as novel anticancer agents and VEGFR-2 inhibitors Dahkki Moataz A. Shaldam, Hadia Almahli, Andrea Angeli, Rehab Mustafa Badi, Eman F. Khaleel, Abdelrahman I. Zain-Alabdeen, Zainab M. Elsayed, Eslam B. Elkaeed, Rofaida Salem, Claudiu T. Supuran, Wagdy M. Eldehna, Haytham O. Tawfik

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Challenging the Biginelli scaffold to surpass the first line antitubercular drugs: Mycobacterium tuberculosis thymidine monophosphate kinase (TMPKmt) inhibition activity and molecu... Dahkki Mai S. El-Shoukrofy, Amal Atta, Salwa Fahmy, Dharmarajan Sriram, Michael G. Shehat, Ibrahim M. Labouta, Mona A. Mahran

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Determination of nucleoside DOT1L inhibitors' residence times by τRAMD simulations Dahkki Carlos D. Flores-León, Luis Fernando Colorado-Pablo, Miguel Á. Santos-Contreras, Rodrigo Aguayo-Ortiz

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Oridonin Targets Multiple Drug-Resistant Tumor Cells as Determined by in Silico and in Vitro Analyses Dahkki Onat Kadioglu, Mohamed Saeed, Victor Kuete, Henry J. Greten, Henry J. Greten, Thomas Efferth

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Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives Dahkki R. Divya Mohan, S. A. Anaswara, Naveen V. Kulkarni, Dimitar G. Bojilov, Stanimir P. Manolov, Iliyan I. Ivanov, Jamelah S. Al-Otaibi, Y. Sheena Mary

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Membrane Environment Modulates Ligand-Binding Propensity of P2Y12 Receptor Dahkki Fatemeh Haghighi, Semen Yesylevskyy, Siamak Davani, Christophe Ramseyer

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In silico approaches for characterizing neurotransmitter transporters and ion channels Dahkki Christopher K. Surratt, Jeffry D. Madura

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Pressure Perturbation Approach in Biochemistry and Structural Biology. In memoriam of Dr. Gaston Hui Bon Hoa

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Rational drug repurposing for alzheimer's treatment using in-silico ligand and structure-based approaches Dahkki Karishma Rathi, Ravindra Wavhale, Ritesh Bhole, Vaishali Undale, Somdatta Chaudhari

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In silico Study of Some Natural Anthraquinones on Matrix Metalloproteinase Inhibition Dahkki Amir Taherkhani, Shirin Moradkhani, Athena Orangi, Alireza Jalalvand, Zahra Khamverdi*

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Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 M^pro Main Protease Inhibitors Dahkki Maria Nuria Peralta-Moreno, Vanessa Anton-Muñoz, David Ortega-Alarcon, Ana Jimenez-Alesanco, Sonia Vega, Olga Abian, Adrian Velazquez-Campoy, Timothy M. Thomson, José Manuel Granadino-Roldán, Claudia Machicado, Jaime Rubio-Martinez

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In-Silico Assessments of Fruticulin-A and Demethylfruticulin-A Isolated from Salvia Species Against Important Anticancer Targets Dahkki Hossein Hadavand Mirzaei*, Seyed Mohammad Hosseini

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Antibody CDR loops as ensembles in solution vs. canonical clusters from X-ray structures Dahkki Monica L. Fernández-Quintero, Martin C. Heiss, Nancy D. Pomarici, Barbara A. Math, Klaus R. Liedl

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Evaluation of new antihypertensive drugs designed in silico using Thermolysin as a target Dahkki Desmond MacLeod-Carey, Eduardo Solis-Céspedes, Emilio Lamazares, Karel Mena-Ulecia

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